data_r4zn1sf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-03-16 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      4zn1 
_cell.length_a      84.8200 
_cell.length_b      84.8200 
_cell.length_c      34.3100 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00001 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.800 
_diffrn_reflns.pdbx_d_res_low    84.819 
_diffrn_reflns.limit_h_max       30 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       30 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       12 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            6257 
_diffrn_reflns.pdbx_number_obs   6219 
# 
_entry.id   4zn1 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4zn1 
_symmetry.space_group_name_H-M   "P 4" 
_symmetry.Int_Tables_number      75 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"   
2 "-Y,  X,  Z"  
3 "-X,  -Y,  Z" 
4 "Y,  -X,  Z"  
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0  0  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0  0  2  o 167.424 2.5724 280.402 8.5910  254.012 12.002  308.131 12.303  159.343 3.7660 175.504 3.5050 -16.16068      5.144714  
1 1 1 0  0  3  o 223.086 3.3689 498.008 15.023  477.657 21.199  518.536 21.291  218.505 4.8510 227.667 4.6760 -9.161697      6.737720  
1 1 1 0  0  4  o 168.300 2.5390 283.529 8.5391  296.440 12.061  270.553 12.091  172.145 3.5032 164.455 3.6761 7.690796       5.078023  
1 1 1 0  0  5  o 88.045  1.3686 77.538  2.4097  79.281  3.4206  75.820  3.3953  89.028  1.9211 87.062  1.9499 1.965515       2.737294  
1 1 1 0  0  6  o 222.262 3.3278 495.456 14.780  471.399 20.898  519.530 20.906  216.848 4.8187 227.675 4.5911 -10.82736      6.655682  
1 1 1 0  0  7  o 196.374 3.0930 386.364 12.143  376.269 17.248  396.284 17.098  193.824 4.4494 198.923 4.2975 -5.098663      6.185953  
1 1 1 0  0  8  o 196.752 3.1414 388.167 12.342  363.509 17.470  412.738 17.439  190.497 4.5854 203.008 4.2952 -12.51086      6.282827  
1 1 1 0  0  9  o 47.830  1.9933 22.836  1.8988  23.655  2.8375  22.171  2.5552  48.602  2.9192 47.058  2.7150 1.544521       3.986584  
1 1 1 0  0  10 o 71.255  1.9185 49.856  2.6896  56.450  4.2935  45.597  3.4505  75.046  2.8605 67.463  2.5574 7.582977       3.837024  
1 1 1 0  0  11 o 53.064  2.3545 28.403  2.4756  28.409  3.7650  28.399  3.2858  53.037  3.5494 53.091  3.0945 -0.5408096E-01 4.708969  
1 1 1 0  0  12 o 44.545  3.4965 0.0000  0.0000  ?       ?       20.432  3.1150  ?       ?      44.545  3.4965 ?              ?         
1 1 1 0  1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0  1  1  o 117.509 1.1365 136.776 2.6236  145.338 4.1714  131.172 3.3747  120.516 1.7306 114.502 1.4737 6.013443       2.273061  
1 1 1 0  1  2  o 84.989  0.6513 72.346  1.1041  78.620  1.5649  66.129  1.5580  88.664  0.8825 81.315  0.9580 7.348480       1.302509  
1 1 1 0  1  3  o 238.795 1.8121 571.055 8.6408  533.303 12.206  608.982 12.234  230.872 2.6434 246.718 2.4794 -15.84561      3.624198  
1 1 1 0  1  4  o 106.287 0.8166 112.992 1.7356  110.408 2.4510  115.592 2.4580  105.067 1.1664 107.506 1.1432 -2.438622      1.633209  
1 1 1 0  1  5  o 56.195  0.5196 31.615  0.5833  33.313  0.8230  29.901  0.8268  57.713  0.7130 54.677  0.7561 3.035965       1.039230  
1 1 1 0  1  6  o 54.280  0.5692 29.405  0.6157  30.222  0.9155  28.730  0.8320  54.967  0.8328 53.593  0.7762 1.373436       1.138452  
1 1 1 0  1  7  o 59.996  0.7220 35.981  0.8648  36.424  1.2642  35.592  1.1857  60.342  1.0475 59.650  0.9939 0.6917648      1.443982  
1 1 1 0  1  8  o 69.510  0.7915 48.311  1.0995  48.954  1.5912  47.723  1.5209  69.952  1.1373 69.068  1.1010 0.8843460      1.582974  
1 1 1 0  1  9  o 46.155  1.0620 21.460  0.9719  20.256  1.4490  22.443  1.3103  44.967  1.6112 47.344  1.3838 -2.376564      2.123934  
1 1 1 0  1  10 o 56.344  1.1661 32.105  1.2996  33.972  1.7462  29.786  1.9459  58.211  1.4999 54.477  1.7860 3.733749       2.332234  
1 1 1 0  1  11 o 21.149  2.4525 4.7200  1.0092  4.2333  1.4326  5.1995  1.4220  19.850  3.7454 22.448  3.1672 -2.598358      4.905043  
1 1 1 0  1  12 o 21.027  2.7512 4.8477  1.1061  7.9339  1.7721  2.8776  1.4158  26.770  3.3099 15.285  4.3956 11.48416       5.502401  
1 1 1 0  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0  2  1  o 73.296  0.9756 54.161  1.3479  52.482  2.3172  55.020  1.6571  72.426  1.5997 74.166  1.1172 -1.739922      1.951173  
1 1 1 0  2  2  o 110.510 0.9690 122.150 2.1417  122.113 3.0195  122.188 3.0383  110.493 1.3664 110.527 1.3744 -0.3380585E-01 1.938061  
1 1 1 0  2  3  o 213.432 1.7450 456.460 7.3700  450.685 11.235  460.822 9.7648  212.237 2.6467 214.626 2.2748 -2.388351      3.489994  
1 1 1 0  2  4  o 223.852 1.8206 501.136 8.0721  503.730 12.314  499.182 10.689  224.348 2.7445 223.355 2.3928 0.9933319      3.641107  
1 1 1 0  2  5  o 103.910 0.8608 108.314 1.7672  106.098 2.7053  109.964 2.3339  102.977 1.3135 104.844 1.1130 -1.867035      1.721697  
1 1 1 0  2  6  o 57.243  0.6089 32.763  0.6969  32.089  0.9724  33.476  0.9993  56.638  0.8585 57.849  0.8638 -1.211197      1.217800  
1 1 1 0  2  7  o 54.198  0.7442 29.382  0.8067  29.021  1.1354  29.750  1.1464  53.862  1.0539 54.534  1.0511 -0.6724586     1.488466  
1 1 1 0  2  8  o 47.046  0.9155 22.077  0.8600  23.802  1.2548  20.549  1.1809  48.774  1.2864 45.318  1.3029 3.455364       1.830952  
1 1 1 0  2  9  o 47.272  1.0883 22.441  1.0201  21.941  1.5377  22.834  1.3633  46.795  1.6430 47.749  1.4275 -0.9540176     2.176515  
1 1 1 0  2  10 o 66.294  0.9352 44.048  1.2380  43.869  1.7992  44.209  1.7063  66.163  1.3596 66.426  1.2843 -0.2636032     1.870327  
1 1 1 0  2  11 f 17.697  3.1139 3.4438  1.0913  3.5028  1.6609  3.3990  1.4475  17.779  4.6271 17.616  4.1684 0.1631050      6.227773  
1 1 1 0  2  12 o 21.716  2.3396 5.2310  1.0154  5.0332  1.4371  5.4283  1.4350  21.260  3.3798 22.173  3.2359 -0.9130096     4.679121  
1 1 1 0  3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 0  3  1  o 39.393  0.5423 15.725  0.4051  14.860  0.6833  16.194  0.5030  38.546  0.8864 40.241  0.6249 -1.695171      1.084558  
1 1 1 0  3  2  o 356.020 4.4122 1276.49 27.183  1264.12 54.267  1280.63 31.407  354.521 7.6536 357.519 4.3924 -2.997528      8.824412  
1 1 1 0  3  3  o 420.655 3.6854 1773.09 31.004  1764.65 43.575  1781.74 44.123  419.645 5.1919 421.666 5.2320 -2.021362      7.370866  
1 1 1 0  3  4  o 71.571  0.6138 51.242  0.8700  51.127  1.3260  51.329  1.1528  71.500  0.9273 71.642  0.8046 -0.1419144     1.227680  
1 1 1 0  3  5  o 106.806 0.8870 114.230 1.8753  113.425 2.8588  114.839 2.4846  106.471 1.3425 107.140 1.1595 -0.6691360     1.773940  
1 1 1 0  3  6  o 104.603 0.9150 109.602 1.8848  108.895 2.9294  110.101 2.4621  104.309 1.4042 104.898 1.1736 -0.5896149     1.830051  
1 1 1 0  3  7  o 106.654 0.9786 114.049 2.0632  112.272 3.1554  115.375 2.7269  105.923 1.4895 107.386 1.2697 -1.463913      1.957202  
1 1 1 0  3  8  o 74.437  0.8619 55.579  1.2721  54.343  1.9185  56.549  1.6993  73.694  1.3016 75.181  1.1302 -1.486732      1.723820  
1 1 1 0  3  9  o 99.553  0.9968 99.349  1.9512  98.776  3.0479  99.747  2.5398  99.296  1.5347 99.811  1.2723 -0.5148544     1.993536  
1 1 1 0  3  10 o 46.428  1.2952 21.650  1.1939  21.591  1.7992  21.697  1.5958  46.360  1.9405 46.496  1.7161 -0.1364174     2.590487  
1 1 1 0  3  11 o 20.351  2.7705 5.0176  1.1043  1.7326  1.6603  7.6239  1.4789  13.432  4.8322 27.271  2.7114 -13.83849      5.540913  
1 1 1 0  3  12 o 19.386  3.0889 4.5395  1.1105  4.5997  2.0251  4.5135  1.3280  18.609  5.2269 20.163  3.2933 -1.553152      6.177880  
1 1 1 0  4  0  o 118.025 2.6744 139.591 6.3057  139.591 6.3057  139.591 6.3057  118.025 2.6744 118.025 2.6744 -0.000000      0.000000  
1 1 1 0  4  1  o 229.101 3.0647 525.862 13.220  525.305 16.166  526.986 22.970  229.011 3.5296 229.191 5.0112 -0.1792145     6.129438  
1 1 1 0  4  2  o 165.156 1.6382 274.567 5.2878  264.753 8.3437  281.155 6.8358  162.665 2.5647 167.646 2.0388 -4.980927      3.276302  
1 1 1 0  4  3  o 242.438 2.3656 587.235 11.244  593.658 17.799  582.970 14.505  243.518 3.6545 241.358 3.0049 2.159103       4.731204  
1 1 1 0  4  4  o 135.100 1.1846 182.564 3.2006  180.755 4.5065  184.404 4.5465  134.424 1.6762 135.775 1.6743 -1.349976      2.369160  
1 1 1 0  4  5  o 57.052  0.5620 32.736  0.6336  31.309  0.9625  33.827  0.8416  55.947  0.8601 58.156  0.7236 -2.208561      1.124031  
1 1 1 0  4  6  f 113.998 1.0030 130.512 2.2513  127.450 3.4847  132.706 2.9494  112.838 1.5441 115.159 1.2806 -2.320793      2.006037  
1 1 1 0  4  7  o 231.251 2.0093 540.689 9.1412  507.594 14.019  565.168 12.057  224.988 3.1155 237.515 2.5382 -12.52716      4.018527  
1 1 1 0  4  8  o 41.549  1.1147 17.353  0.9198  16.595  1.3670  17.981  1.2434  40.713  1.6788 42.385  1.4668 -1.671848      2.229370  
1 1 1 0  4  9  o 47.393  1.2077 22.444  1.1316  22.957  1.7459  22.072  1.4860  47.851  1.8243 46.934  1.5830 0.9168434      2.415357  
1 1 1 0  4  10 o 14.181  3.3919 1.8593  1.1370  2.4982  1.7781  1.4173  1.4789  15.664  5.0213 12.698  4.5613 2.965629       6.783710  
1 1 1 0  4  11 o 27.272  2.1427 7.6915  1.1675  8.1742  1.6680  7.2279  1.6346  28.130  2.9649 26.414  3.0942 1.715931       4.285418  
1 1 1 0  4  12 o 13.676  3.7440 1.9735  1.2148  3.1166  2.8162  1.7121  1.3466  15.190  6.0921 12.163  4.3541 3.027010       7.488094  
1 1 1 0  5  0  f 164.270 2.7366 270.414 8.9776  265.055 12.528  276.071 12.871  162.596 3.8573 165.943 3.8830 -0.000000      0.000000  
1 1 1 0  5  1  o 173.243 2.3327 298.089 7.7251  308.497 13.110  292.552 9.5614  175.514 3.7347 170.973 2.7962 4.541748       4.665440  
1 1 1 0  5  2  o 279.865 2.9961 784.454 16.768  770.587 23.749  798.238 23.678  277.394 4.2807 282.336 4.1932 -4.941193      5.992269  
1 1 1 0  5  3  o 48.933  0.5466 23.805  0.5304  24.978  0.8128  22.936  0.6999  49.977  0.8132 47.890  0.7307 2.086464       1.093248  
1 1 1 0  5  4  o 152.187 1.4853 231.533 4.4305  232.793 7.0092  230.695 5.7176  152.523 2.2978 151.851 1.8826 0.6714935      2.970529  
1 1 1 0  5  5  f 91.847  0.8286 84.398  1.5221  84.385  2.1593  84.410  2.1458  91.840  1.1756 91.854  1.1681 -0.1397705E-01 1.657224  
1 1 1 0  5  6  o 144.914 1.2483 210.501 3.5697  208.737 5.5053  211.780 4.6891  144.375 1.9066 145.453 1.6119 -1.078064      2.496661  
1 1 1 0  5  7  o 77.595  0.8439 60.204  1.2917  60.405  2.0006  60.060  1.6915  77.704  1.2873 77.486  1.0915 0.2178345      1.687767  
1 1 1 0  5  8  o 113.315 1.0569 129.108 2.3599  125.056 3.6348  132.061 3.1029  111.761 1.6261 114.870 1.3506 -3.109222      2.113873  
1 1 1 0  5  9  o 51.754  1.1944 26.802  1.1774  26.970  2.0000  26.713  1.4566  51.862  1.9282 51.647  1.4101 0.2146339      2.388796  
1 1 1 0  5  10 o 25.765  2.5794 6.7460  1.3237  7.6675  1.9458  5.9522  1.8060  27.408  3.5497 24.121  3.7435 3.287054       5.158900  
1 1 1 0  5  11 o 41.106  1.4273 17.223  1.1705  16.046  1.6700  18.361  1.6409  39.692  2.1037 42.520  1.9296 -2.827812      2.854625  
1 1 1 0  5  12 o 13.468  3.3776 1.8971  1.1531  3.5996  1.9099  0.9203  1.4466  16.388  5.1990 10.547  4.3133 5.841763       6.755270  
1 1 1 0  6  0  o 47.985  0.8368 23.055  0.8018  23.703  1.1514  22.444  1.1172  48.641  1.1851 47.329  1.1818 -0.000000      0.000000  
1 1 1 0  6  1  o 257.299 2.8458 662.743 14.642  646.125 20.519  679.985 20.900  254.013 4.0390 260.586 4.0102 -6.573242      5.691651  
1 1 1 0  6  2  o 232.356 2.4871 541.101 11.535  501.530 16.308  580.714 16.317  223.837 3.6428 240.876 3.3870 -17.03912      4.974118  
1 1 1 0  6  3  o 345.730 3.3555 1192.41 22.781  1228.42 36.035  1168.43 29.402  349.983 5.1482 341.478 4.3051 8.504761       6.711015  
1 1 1 0  6  4  o 186.781 1.8030 348.961 6.6065  351.068 10.426  347.548 8.5396  187.229 2.7844 186.333 2.2915 0.8963470      3.606087  
1 1 1 0  6  5  o 47.706  0.6055 22.554  0.5748  24.942  0.8678  20.687  0.7671  49.936  0.8689 45.477  0.8434 4.458054       1.210955  
1 1 1 0  6  6  o 136.840 1.4017 187.437 3.7567  187.878 5.9520  187.145 4.8433  136.955 2.1730 136.726 1.7712 0.2293701      2.803369  
1 1 1 0  6  7  o 120.586 1.0826 145.401 2.5786  146.070 3.9756  144.915 3.3878  120.820 1.6452 120.352 1.4075 0.4684296      2.165129  
1 1 1 0  6  8  o 63.625  0.9156 40.535  1.1421  40.412  1.8014  40.618  1.4770  63.539  1.4175 63.711  1.1591 -0.1720848     1.831115  
1 1 1 0  6  9  o 64.027  1.3354 39.987  1.6506  45.231  2.7867  37.153  2.0485  67.158  2.0747 60.896  1.6820 6.261658       2.670891  
1 1 1 0  6  10 o 24.376  3.1547 6.4319  1.3360  5.9388  2.5216  6.6243  1.5753  23.252  5.5015 25.499  3.0889 -2.247644      6.309336  
1 1 1 0  6  11 o 19.987  3.3772 4.4865  1.2559  4.6741  2.2712  4.4039  1.5073  19.944  5.5134 20.030  3.9017 -0.8666039E-01 6.754330  
1 1 1 0  6  12 o 26.751  2.3024 7.9485  1.2000  8.0918  1.9235  7.8571  1.5355  26.632  3.6112 26.871  2.8573 -0.2385502     4.604879  
1 1 1 0  7  0  o 339.815 5.5100 1159.31 37.390  1158.65 52.158  1160.00 53.626  339.734 7.6851 339.895 7.8981 -0.000000      0.000000  
1 1 1 0  7  1  o 34.586  0.5536 11.118  0.3521  9.9735  0.4136  14.132  0.6712  31.580  0.6549 37.592  0.8927 -6.011366      1.107157  
1 1 1 0  7  2  o 117.282 1.2646 137.503 2.9654  133.446 4.1365  141.793 4.2534  115.503 1.7906 119.061 1.7862 -3.557686      2.529217  
1 1 1 0  7  3  o 131.729 1.2960 174.774 3.3368  167.794 5.2586  179.478 4.3172  129.507 2.0303 133.951 1.6115 -4.443893      2.592073  
1 1 1 0  7  4  o 19.461  0.8602 3.9184  0.3234  3.0914  0.4900  4.5569  0.4305  17.578  1.3938 21.344  1.0086 -3.766150      1.720458  
1 1 1 0  7  5  o 154.126 1.5620 237.546 4.7314  240.414 7.4353  235.595 6.1334  154.879 2.4003 153.372 1.9995 1.507278       3.124064  
1 1 1 0  7  6  f 98.640  1.0501 97.247  2.0429  98.081  3.1702  96.655  2.6714  98.996  1.6012 98.285  1.3590 0.7111664      2.100189  
1 1 1 0  7  7  o 95.808  1.0749 92.195  2.0266  89.810  3.1399  93.897  2.6533  94.737  1.6572 96.879  1.3694 -2.141602      2.149767  
1 1 1 0  7  8  o 119.680 1.2936 141.734 2.8509  147.957 5.2160  139.083 3.4044  121.491 2.1467 117.869 1.4442 3.621574       2.587232  
1 1 1 0  7  9  o 46.448  1.6022 20.591  1.3793  24.450  2.5614  19.015  1.6369  49.339  2.5957 43.557  1.8791 5.782303       3.204423  
1 1 1 0  7  10 o 43.549  1.9428 19.440  1.4626  18.913  2.9043  19.619  1.6930  42.975  3.3790 44.122  1.9185 -1.147087      3.885622  
1 1 1 0  7  11 f 24.056  3.0772 6.4546  1.4092  6.1384  2.2266  6.6659  1.8201  23.082  4.9655 25.029  3.6360 -1.946997      6.154460  
1 1 1 0  8  0  o 127.869 2.1143 163.839 5.3962  155.507 7.5870  172.369 7.6766  124.569 3.0494 131.170 2.9295 -0.000000      0.000000  
1 1 1 0  8  1  o 341.757 4.8384 1162.85 30.754  1146.74 37.072  1198.41 55.076  338.224 5.4804 345.291 7.9753 -7.066956      9.676819  
1 1 1 0  8  2  o 194.813 2.5346 378.605 9.3370  375.665 11.447  384.449 16.139  193.730 2.9545 195.896 4.1192 -2.165329      5.069191  
1 1 1 0  8  3  o 139.052 1.4835 193.461 4.1255  192.363 5.8466  194.551 5.8220  138.658 2.1083 139.445 2.0876 -0.7871399     2.966950  
1 1 1 0  8  4  f 51.942  0.6100 27.049  0.6282  26.495  0.9478  27.482  0.8389  51.466  0.9208 52.419  0.8002 -0.9524269     1.219935  
1 1 1 0  8  5  o 58.739  0.7757 34.435  0.9055  35.256  1.3665  33.791  1.2092  59.360  1.1510 58.117  1.0403 1.243382       1.551460  
1 1 1 0  8  6  o 109.467 1.1519 120.101 2.4773  118.995 3.8768  120.865 3.2206  109.032 1.7778 109.903 1.4652 -0.8705902     2.303778  
1 1 1 0  8  7  o 68.132  0.9470 46.501  1.2420  46.218  2.0544  46.664  1.5592  67.965  1.5114 68.300  1.1414 -0.3357162     1.893960  
1 1 1 0  8  8  o 72.378  1.1808 52.316  1.7070  56.031  2.4852  48.999  2.3486  74.804  1.6612 69.952  1.6787 4.852676       2.361670  
1 1 1 0  8  9  o 31.194  2.4167 10.205  1.3581  8.9246  2.4576  10.768  1.6296  29.660  4.1430 32.729  2.4895 -3.069550      4.833397  
1 1 1 0  8  10 o 31.829  2.2891 9.4902  1.3725  13.062  2.5107  7.9679  1.6391  35.682  3.5182 27.977  2.9294 7.704750       4.578127  
1 1 1 0  8  11 o 26.713  2.8867 8.1086  1.4355  6.9582  2.2688  8.8764  1.8536  24.489  4.8036 28.937  3.2029 -4.448250      5.773468  
1 1 1 0  9  0  o 198.821 3.2479 396.553 12.891  388.582 18.448  404.161 18.022  196.853 4.6916 200.789 4.4929 -0.000000      0.000000  
1 1 1 0  9  1  o 241.293 3.3939 585.474 15.516  577.877 26.519  589.428 19.133  240.004 5.5247 242.582 3.9437 -2.578384      6.787834  
1 1 1 0  9  2  o 148.539 1.6033 220.777 4.7624  224.812 6.7354  216.743 6.7348  149.897 2.2467 147.181 2.2879 2.716217       3.206571  
1 1 1 0  9  3  o 143.860 1.5365 207.160 4.4207  207.208 6.2626  207.112 6.2411  143.876 2.1764 143.844 2.1694 0.3302002E-01  3.072943  
1 1 1 0  9  4  o 38.815  0.5785 15.042  0.4461  15.300  0.6734  14.841  0.5955  39.111  0.8609 38.520  0.7729 0.5911179      1.156950  
1 1 1 0  9  5  o 94.434  0.9892 88.813  1.8471  92.083  2.8571  86.465  2.4211  95.915  1.4894 92.953  1.3023 2.961731       1.978463  
1 1 1 0  9  6  o 55.778  0.8018 31.053  0.8888  31.742  1.3408  30.513  1.1871  56.327  1.1902 55.228  1.0747 1.098885       1.603634  
1 1 1 0  9  7  o 121.244 1.3351 148.605 3.1763  138.986 4.9076  155.538 4.1666  117.821 2.0826 124.666 1.6711 -6.845566      2.670200  
1 1 1 0  9  8  o 123.804 1.4236 155.007 3.4623  145.057 5.3309  162.266 4.5534  120.312 2.2154 127.296 1.7885 -6.983360      2.847265  
1 1 1 0  9  9  o 115.127 1.3395 133.208 2.9074  132.835 5.0316  133.395 3.5622  114.923 2.1891 115.331 1.5443 -0.4084244     2.679039  
1 1 1 0  9  10 o 25.472  2.7659 6.0883  1.3223  8.6651  2.4438  5.0215  1.5724  28.852  4.2351 22.091  3.5589 6.760286       5.531864  
1 1 1 0  9  11 f 33.133  2.3327 11.883  1.4565  11.520  2.4829  12.074  1.7985  32.333  3.8397 33.934  2.6500 -1.600780      4.665379  
1 1 1 0  10 0  o 95.752  1.5607 91.794  2.9832  90.336  4.1293  93.386  4.3146  94.958  2.1768 96.546  2.2371 -0.000000      0.000000  
1 1 1 0  10 1  o 475.060 7.6492 2284.26 72.665  2338.00 103.771 2232.56 101.785 480.551 10.797 469.569 10.838 10.98230       15.29848  
1 1 1 0  10 2  o 106.961 1.1817 114.511 2.5264  117.021 3.5407  111.909 3.6060  108.156 1.6368 105.766 1.7047 2.390404       2.363326  
1 1 1 0  10 3  o 66.295  0.7656 44.039  1.0132  41.269  1.4409  46.749  1.4250  64.228  1.1217 68.362  1.0423 -4.133263      1.531150  
1 1 1 0  10 4  o 87.139  0.9149 76.218  1.5643  74.725  2.4508  77.244  2.0321  86.411  1.4181 87.867  1.1564 -1.455536      1.829823  
1 1 1 0  10 5  o 83.284  0.8956 69.068  1.4697  71.313  2.3003  67.519  1.9105  84.419  1.3624 82.150  1.1628 2.268776       1.791189  
1 1 1 0  10 6  o 196.019 2.0508 387.186 7.8682  374.671 12.373  395.682 10.195  193.297 3.2006 198.741 2.5649 -5.444336      4.101509  
1 1 1 0  10 7  o 138.692 1.4765 192.555 4.0181  193.237 6.3330  192.096 5.1983  138.876 2.2801 138.508 1.8765 0.3675079      2.953011  
1 1 1 0  10 8  o 68.683  1.2190 47.192  1.6611  47.777  2.5200  46.742  2.2090  69.051  1.8247 68.314  1.6168 0.7371674      2.437978  
1 1 1 0  10 9  o 21.699  3.7713 4.9107  1.6217  6.2486  2.5012  3.9404  2.1300  24.158  5.3202 19.241  5.3465 4.917271       7.542525  
1 1 1 0  10 10 o 28.722  2.5032 8.3976  1.3438  9.0490  2.4007  8.1004  1.6217  29.339  4.0914 28.105  2.8851 1.233583       5.006343  
1 1 1 0  10 11 o 13.905  3.6016 1.9152  1.5079  -0.5120 2.3660  3.5755  1.9569  10.852  4.9403 16.957  5.2421 -6.105023      7.203216  
1 1 1 0  11 0  o 178.563 2.9382 319.703 10.480  318.387 14.787  321.032 14.855  178.193 4.1542 178.932 4.1561 -0.000000      0.000000  
1 1 1 0  11 1  o 54.620  0.9827 29.568  1.0676  34.237  1.5917  25.750  1.4395  58.504  1.3603 50.736  1.4186 7.767639       1.965389  
1 1 1 0  11 2  o 42.657  0.7296 16.844  0.5575  21.295  1.1123  15.350  0.6442  46.138  1.2054 39.176  0.8222 6.961853       1.459107  
1 1 1 0  11 3  o 108.410 1.4331 115.521 2.9242  111.516 3.5466  124.024 5.1675  105.552 1.6800 111.268 2.3221 -5.715569      2.866137  
1 1 1 0  11 4  o 69.200  0.7665 47.648  1.0414  49.264  1.6496  46.577  1.3429  70.167  1.1754 68.233  0.9840 1.934380       1.532977  
1 1 1 0  11 5  o 55.742  0.8092 31.253  0.8915  29.900  1.3527  32.292  1.1854  54.668  1.2372 56.816  1.0432 -2.148308      1.618348  
1 1 1 0  11 6  o 142.329 1.4930 203.078 4.1628  201.359 6.5737  204.228 5.3786  141.811 2.3178 142.848 1.8826 -1.037521      2.986042  
1 1 1 0  11 7  o 70.150  1.0074 49.205  1.3967  49.603  2.1508  48.915  1.8368  70.390  1.5278 69.911  1.3137 0.4798279      2.014875  
1 1 1 0  11 8  f 22.066  3.2010 5.1263  1.3429  5.0761  2.1199  5.1599  1.7356  21.898  4.9555 22.234  4.0531 -0.3366241     6.401937  
1 1 1 0  11 9  o 40.302  1.8748 16.207  1.5018  18.954  2.2462  13.986  2.0195  43.366  2.5899 37.239  2.7116 6.127583       3.749658  
1 1 1 0  11 10 o 42.479  1.8371 17.969  1.4822  19.885  2.5839  17.030  1.8095  44.003  2.9360 40.956  2.2091 3.047386       3.674275  
1 1 1 0  11 11 o 12.801  3.3613 1.7085  1.2634  -0.0162 2.0784  2.7192  1.5911  10.662  4.7612 14.939  4.7459 -4.276969      6.722545  
1 1 1 0  12 0  o 37.516  0.8122 14.120  0.6079  14.304  0.8520  13.930  0.8677  37.766  1.1302 37.265  1.1667 -0.000000      0.000000  
1 1 1 0  12 1  o 165.113 2.6474 273.757 8.7419  271.206 12.388  276.288 12.338  164.343 3.7689 165.884 3.7189 -1.541473      5.294822  
1 1 1 0  12 2  o 116.897 1.6148 135.509 3.4894  133.353 4.1825  140.445 6.3293  115.419 1.8119 118.375 2.6734 -2.956406      3.229562  
1 1 1 0  12 3  o 50.417  1.0100 24.978  0.8836  24.528  1.0168  26.365  1.7855  49.516  1.0267 51.318  1.7396 -1.801525      2.020028  
1 1 1 0  12 4  o 180.642 2.0072 327.367 7.2516  326.987 10.237  327.749 10.274  180.538 2.8351 180.746 2.8421 -0.2085724     4.014372  
1 1 1 0  12 5  o 23.213  1.3267 5.3861  0.6154  5.6465  0.8908  5.1483  0.8513  23.749  1.8754 22.677  1.8769 1.071926       2.653311  
1 1 1 0  12 6  o 135.281 1.4107 183.223 3.7395  183.029 5.9121  183.353 4.8281  135.208 2.1863 135.355 1.7835 -0.1464081     2.821478  
1 1 1 0  12 7  o 87.645  1.0704 76.844  1.8461  77.264  2.8847  76.552  2.4025  87.838  1.6421 87.451  1.3736 0.3871307      2.140839  
1 1 1 0  12 8  o 117.583 1.3749 138.317 3.1876  140.232 4.9568  136.967 4.1625  118.252 2.0959 116.913 1.7802 1.338684       2.749857  
1 1 1 0  12 9  o 53.426  1.4435 28.691  1.5290  29.200  2.3298  28.305  2.0265  53.819  2.1645 53.034  1.9106 0.7842979      2.887088  
1 1 1 0  12 10 o 35.124  1.9456 12.748  1.3581  11.971  1.9954  13.419  1.8538  34.057  2.9296 36.191  2.5611 -2.133884      3.891234  
1 1 1 0  12 11 o 10.379  3.1950 0.4402  1.2111  0.2238  2.0395  0.5581  1.5053  10.679  4.7443 10.079  4.2807 0.5993156      6.390060  
1 1 1 0  13 0  o 40.686  0.8597 16.629  0.6969  17.205  0.9682  16.009  1.0039  41.425  1.1706 39.947  1.2593 -0.000000      0.000000  
1 1 1 0  13 1  o 137.435 1.9067 188.045 4.9126  193.019 8.6593  185.685 5.9656  138.711 3.1213 136.159 2.1907 2.551239       3.813375  
1 1 1 0  13 2  o 128.369 1.7497 165.835 4.1962  167.079 5.1048  163.242 7.3685  129.167 1.9761 127.571 2.8880 1.595512       3.499329  
1 1 1 0  13 3  o 135.693 1.5956 184.818 4.3198  189.374 5.9517  179.746 6.2799  137.475 2.1647 133.911 2.3448 3.563736       3.191206  
1 1 1 0  13 4  o 164.610 1.8923 271.834 6.2238  279.343 8.6940  263.939 8.9137  166.954 2.6037 162.266 2.7466 4.688370       3.784606  
1 1 1 0  13 5  o 95.551  1.0384 91.152  1.9496  92.409  3.0670  90.300  2.5256  96.097  1.5958 95.004  1.3292 1.092834       2.076863  
1 1 1 0  13 6  o 175.762 1.8018 309.495 6.1954  309.823 9.8457  309.279 7.9714  175.802 2.8002 175.722 2.2682 0.8013916E-01  3.603598  
1 1 1 0  13 7  o 54.950  1.1664 30.781  1.2578  26.347  1.8791  34.380  1.6931  51.292  1.8317 58.608  1.4444 -7.316143      2.332713  
1 1 1 0  13 8  o 29.910  2.1821 8.9574  1.2998  8.3646  1.7424  9.7010  1.9516  28.807  3.0243 31.013  3.1464 -2.206007      4.364152  
1 1 1 0  13 9  o 42.443  1.7803 18.319  1.4777  17.939  2.3357  18.572  1.9080  42.014  2.7797 42.872  2.2252 -0.8582954     3.560666  
1 1 1 0  13 10 o 16.971  3.6204 3.3277  1.3326  2.9570  2.0691  3.5904  1.7421  16.223  5.4229 17.719  4.7980 -1.495752      7.240721  
1 1 1 0  13 11 o 13.603  3.5435 2.1731  1.3904  0.5685  2.0819  3.4651  1.8681  11.089  4.8739 16.116  5.1449 -5.026637      7.086925  
1 1 1 0  14 0  o 57.448  1.0409 33.065  1.1939  33.743  1.7135  32.425  1.6643  58.021  1.4788 56.875  1.4653 -0.000000      0.000000  
1 1 1 0  14 1  o 75.298  1.0729 57.155  1.5346  55.434  2.5975  58.078  1.9020  74.410  1.7454 76.185  1.2483 -1.775475      2.145858  
1 1 1 0  14 2  o 27.832  1.2706 6.9041  0.5824  6.3386  0.6470  9.3190  1.3370  25.168  1.2853 30.496  2.1921 -5.328091      2.541134  
1 1 1 0  14 3  o 82.257  1.0546 67.646  1.7290  66.884  2.3438  68.555  2.5611  81.752  1.4335 82.762  1.5473 -1.010002      2.109245  
1 1 1 0  14 4  o 57.214  1.1571 32.502  1.1857  32.183  1.3916  33.348  2.2649  56.716  1.2268 57.712  1.9622 -0.9961815     2.314150  
1 1 1 0  14 5  o 67.140  0.8692 45.162  1.1441  44.749  1.8020  45.441  1.4810  66.880  1.3472 67.400  1.0986 -0.5200958     1.738356  
1 1 1 0  14 6  o 54.714  0.9603 29.962  1.0472  29.962  1.5469  29.961  1.4227  54.712  1.4137 54.716  1.3001 -0.3471375E-02 1.920594  
1 1 1 0  14 7  o 16.191  2.8820 2.6585  0.9883  4.1783  1.4531  1.3504  1.3481  20.026  3.7664 12.355  4.3632 7.670763       5.763966  
1 1 1 0  14 8  o 19.376  3.3998 3.9831  1.3156  4.6458  1.9148  3.3905  1.8105  20.881  4.6987 17.870  4.9148 3.011538       6.799525  
1 1 1 0  14 9  o 33.129  2.0710 11.259  1.3592  10.569  2.0281  11.821  1.8314  32.152  3.1539 34.106  2.6849 -1.954342      4.141920  
1 1 1 0  14 10 o 10.753  3.3066 0.1873  1.3162  0.2858  1.9945  0.1114  1.7517  11.157  4.8367 10.350  4.5103 0.8070002      6.613300  
1 1 1 0  15 0  o 40.382  1.0974 16.499  0.8410  16.019  1.4153  16.760  1.0456  39.891  1.7815 40.872  1.2819 -0.000000      0.000000  
1 1 1 0  15 1  f 47.379  0.9972 22.275  0.8347  22.877  1.6299  22.060  0.9719  47.800  1.7050 46.958  1.0348 0.8422241      1.994429  
1 1 1 0  15 2  o 50.380  0.8602 25.095  0.8518  23.870  1.0955  26.968  1.3548  48.846  1.1213 51.914  1.3048 -3.068722      1.720438  
1 1 1 0  15 3  o 72.066  0.9566 51.974  1.3773  52.189  1.9054  51.740  1.9931  72.223  1.3191 71.909  1.3858 0.3134842      1.913277  
1 1 1 0  15 4  o 127.854 1.8442 161.314 4.3744  157.375 5.2485  170.274 7.9162  125.377 2.0931 130.332 3.0369 -4.954224      3.688351  
1 1 1 0  15 5  o 142.564 1.4962 203.869 4.1953  201.387 6.5373  205.607 5.4704  141.809 2.3050 143.319 1.9085 -1.510483      2.992497  
1 1 1 0  15 6  o 88.861  1.0333 79.090  1.8036  78.839  2.8282  79.261  2.3416  88.733  1.5937 88.989  1.3157 -0.2557907     2.066580  
1 1 1 0  15 7  o 71.176  1.0629 50.798  1.4813  50.456  2.3435  51.025  1.9115  70.964  1.6512 71.387  1.3389 -0.4222107     2.125770  
1 1 1 0  15 8  o 32.924  2.1592 10.898  1.4011  8.5395  1.9056  13.673  2.0671  29.040  3.2809 36.808  2.8079 -7.767736      4.318423  
1 1 1 0  15 9  o 32.721  2.0934 11.060  1.3631  10.085  1.9610  11.971  1.8961  31.265  3.1361 34.177  2.7739 -2.912054      4.186896  
1 1 1 0  15 10 o 9.7298  3.0789 -0.2741 1.2427  -0.9767 1.9293  0.2242  1.6246  9.3832  4.3417 10.076  4.3667 -0.6932535     6.157816  
1 1 1 0  16 0  o 99.924  1.9709 100.253 3.9265  100.916 5.4208  99.521  5.6953  100.283 2.7071 99.565  2.8653 -0.000000      0.000000  
1 1 1 0  16 1  o 60.110  1.2204 36.832  1.3396  34.522  2.4201  37.852  1.6085  58.714  2.0610 61.506  1.3076 -2.792336      2.440746  
1 1 1 0  16 2  o 76.513  1.2295 56.892  1.7486  54.188  2.0912  63.179  3.1884  73.590  1.4208 79.436  2.0069 -5.846336      2.458927  
1 1 1 0  16 3  o 188.999 2.9503 354.259 9.9003  348.752 11.546  369.554 19.241  186.482 3.0958 191.517 5.0232 -5.034836      5.900548  
1 1 1 0  16 4  f 205.555 2.5086 423.091 10.238  418.038 13.637  429.616 15.496  204.186 3.3395 206.923 3.7445 -2.736938      5.017291  
1 1 1 0  16 5  o 161.157 1.6552 259.816 5.2564  263.235 8.1888  257.420 6.8552  162.027 2.5270 160.288 2.1384 1.738419       3.310347  
1 1 1 0  16 6  o 64.663  0.9940 42.381  1.2661  38.119  1.9048  45.754  1.6946  61.708  1.5434 67.618  1.2530 -5.909977      1.988004  
1 1 1 0  16 7  o 37.472  1.4312 14.038  1.0704  15.330  1.5621  12.895  1.4697  39.093  1.9979 35.852  2.0498 3.241241       2.862355  
1 1 1 0  16 8  o 33.841  5.5376 13.143  3.5550  13.512  5.9828  12.942  4.4199  33.660  8.7918 34.022  6.7353 -0.3621216     11.07520  
1 1 1 0  16 9  o 27.912  2.3646 8.1546  1.2872  7.8200  2.0335  8.3783  1.6627  27.304  3.7239 28.520  2.9150 -1.216873      4.729124  
1 1 1 0  16 10 o 11.240  3.4220 0.5950  1.3983  1.0790  2.0342  0.1616  1.9252  11.968  5.0241 10.512  4.6474 1.455663       6.843978  
1 1 1 0  17 0  o 126.193 3.3801 159.871 8.5174  159.871 8.5174  159.871 8.5174  126.193 3.3801 126.193 3.3801 -0.000000      0.000000  
1 1 1 0  17 1  o 97.811  1.6552 96.668  3.0447  93.357  5.2526  98.344  3.7365  96.509  2.7213 99.113  1.8850 -2.604134      3.310390  
1 1 1 0  17 2  f 120.588 1.9749 146.555 4.3456  147.745 5.1881  143.756 7.9548  121.470 2.1356 119.706 3.3227 1.763664       3.949761  
1 1 1 0  17 3  o 121.900 1.9977 148.184 4.2715  147.439 4.9593  150.327 8.4075  121.364 2.0431 122.437 3.4334 -1.072227      3.995329  
1 1 1 0  17 4  o 70.808  1.0268 50.178  1.4538  51.298  2.0543  49.055  2.0577  71.600  1.4346 70.016  1.4694 1.583878       2.053612  
1 1 1 0  17 5  o 86.265  1.1453 74.411  1.9657  73.490  2.6408  75.554  2.9438  85.673  1.5412 86.856  1.6946 -1.183258      2.290636  
1 1 1 0  17 6  o 68.987  0.9982 46.965  1.3662  53.486  2.1005  42.183  1.7987  73.075  1.4372 64.899  1.3857 8.175140       1.996469  
1 1 1 0  17 7  o 72.776  1.0645 52.727  1.5435  57.636  2.3091  48.762  2.0752  75.814  1.5229 69.738  1.4879 6.075500       2.129075  
1 1 1 0  17 8  o 10.879  3.2557 0.2010  1.1607  0.4421  2.0135  0.0810  1.4205  12.004  5.0167 9.7545  4.1511 2.249517       6.511383  
1 1 1 0  17 9  o 40.643  2.3498 17.693  1.8491  22.439  2.6069  12.888  2.6233  46.524  2.8017 34.763  3.7732 11.76123       4.699635  
1 1 1 0  17 10 o 13.917  3.2050 2.3727  1.2329  -0.0184 1.9864  3.8709  1.5724  10.222  4.6062 17.612  4.4577 -7.389806      6.410063  
1 1 1 0  18 0  o 49.420  1.9999 24.556  1.9697  24.556  1.9697  24.556  1.9697  49.420  1.9999 49.420  1.9999 -0.000000      0.000000  
1 1 1 0  18 1  o 168.847 2.7279 283.716 8.7264  293.670 15.089  278.715 10.697  170.958 4.4132 166.736 3.2076 4.222015       5.455723  
1 1 1 0  18 2  o 318.670 5.1728 1031.17 30.370  1035.57 36.509  1021.29 54.722  320.567 5.6945 316.773 8.6373 3.794189       10.34557  
1 1 1 0  18 3  o 59.492  1.5623 35.432  1.8523  35.344  2.5143  35.537  2.7392  59.414  2.1159 59.570  2.2992 -0.1555443     3.124626  
1 1 1 0  18 4  o 57.210  0.9518 32.636  1.0855  31.333  1.4661  34.216  1.6147  55.953  1.3101 58.468  1.3809 -2.514416      1.903510  
1 1 1 0  18 5  o 95.648  1.7399 91.907  3.3216  87.965  4.7828  95.579  4.6166  93.653  2.5535 97.642  2.3641 -3.989342      3.479784  
1 1 1 0  18 6  o 59.424  1.0503 34.315  1.2275  41.474  1.9659  29.739  1.5716  64.352  1.5275 54.497  1.4419 9.854977       2.100528  
1 1 1 0  18 7  o 30.416  1.7675 9.1273  1.0600  11.624  1.6252  7.2787  1.3983  33.970  2.3921 26.862  2.6027 7.107313       3.534977  
1 1 1 0  18 8  o 11.941  3.1074 0.8792  1.0362  2.3226  1.6141  -0.1327 1.3515  14.792  4.7884 9.0910  3.9617 5.700898       6.214807  
1 1 1 0  18 9  o 23.942  3.1816 6.9072  1.4395  8.3468  1.9078  5.0043  2.1934  27.790  3.4326 20.095  5.3580 7.695225       6.363275  
1 1 1 0  19 0  o 60.700  2.3563 37.036  2.8512  37.036  2.8512  37.036  2.8512  60.700  2.3563 60.700  2.3563 -0.000000      0.000000  
1 1 1 0  19 1  o 237.433 3.8540 566.167 17.137  573.011 30.146  562.899 20.831  238.184 6.3283 236.681 4.4005 1.502960       7.707944  
1 1 1 0  19 2  o 129.681 1.9831 166.883 4.7983  163.978 5.7949  173.218 8.5578  127.956 2.2644 131.405 3.2563 -3.448837      3.966207  
1 1 1 0  19 3  o 75.650  1.5913 57.514  2.3999  59.751  3.3060  55.022  3.4894  77.218  2.1407 74.083  2.3550 3.135162       3.182554  
1 1 1 0  19 4  o 123.920 1.5125 154.416 3.7237  159.030 5.0307  148.824 5.5381  125.991 1.9964 121.848 2.2726 4.143196       3.024942  
1 1 1 0  19 5  o 56.042  1.0799 31.506  1.2079  32.228  1.6676  30.709  1.7520  56.722  1.4700 55.362  1.5823 1.360146       2.159712  
1 1 1 0  19 6  o 31.481  1.5344 9.7289  0.9540  12.073  1.4804  8.0638  1.2476  34.650  2.1362 28.313  2.2033 6.337246       3.068820  
1 1 1 0  19 7  o 33.099  1.5117 10.895  0.9867  12.031  1.5575  10.133  1.2753  34.501  2.2571 31.697  2.0117 2.804705       3.023463  
1 1 1 0  19 8  o 24.542  2.0429 6.0289  0.9662  8.7327  1.4958  4.0931  1.2656  29.210  2.5603 19.873  3.1842 9.336517       4.085884  
1 1 1 0  19 9  o 13.632  3.4003 2.1537  1.1568  2.0682  1.6762  2.2314  1.5986  13.466  4.8542 13.798  4.7630 -0.3318443     6.800659  
1 1 1 0  20 0  o 26.258  3.5570 7.2837  1.8148  7.2837  1.8148  7.2837  1.8148  26.258  3.5570 26.258  3.5570 -0.000000      0.000000  
1 1 1 0  20 1  o 65.455  1.3851 42.769  1.6364  43.241  3.0749  42.582  1.9329  65.684  2.3407 65.226  1.4817 0.4587708      2.770215  
1 1 1 0  20 2  o 37.456  1.1604 13.988  0.8437  13.804  1.0679  14.294  1.3764  37.135  1.4379 37.777  1.8217 -0.6416092     2.320785  
1 1 1 0  20 3  o 40.737  1.7407 16.860  1.3348  15.988  2.2869  17.310  1.6439  39.906  2.8654 41.567  1.9774 -1.660225      3.481440  
1 1 1 0  20 4  o 14.570  3.9993 1.3109  1.7120  0.2653  2.5627  2.1537  2.3007  13.354  5.6242 15.785  5.6874 -2.430933      7.998598  
1 1 1 0  20 5  o 51.303  1.0630 26.354  1.0904  26.004  1.5200  26.725  1.5650  50.953  1.4915 51.653  1.5150 -0.7006149     2.125978  
1 1 1 0  20 6  o 55.186  1.2520 30.927  1.3346  32.033  1.6988  29.143  2.1572  56.519  1.5028 53.853  2.0028 2.666771       2.503986  
1 1 1 0  20 7  o 28.322  1.6906 7.9627  0.9469  9.7501  1.4617  6.6704  1.2429  31.007  2.3570 25.636  2.4242 5.370668       3.381166  
1 1 1 0  20 8  o 24.909  1.9766 6.4255  0.9829  6.9776  1.4328  5.9347  1.3508  25.927  2.7631 23.890  2.8271 2.036415       3.953169  
1 1 1 0  20 9  o 10.327  3.0549 0.5417  1.0545  1.4997  1.6759  -0.0860 1.3567  11.983  4.7359 8.6717  3.8602 3.311090       6.109843  
1 1 1 0  21 0  o 9.8638  5.8009 1.1802  1.9027  1.1802  1.9027  1.1802  1.9027  9.8638  5.8009 9.8638  5.8009 -0.000000      0.000000  
1 1 1 0  21 1  o 195.636 3.2432 389.246 11.942  379.789 20.602  394.031 14.655  193.469 5.3244 197.802 3.7046 -4.332611      6.486373  
1 1 1 0  21 2  o 237.613 3.0827 568.383 14.627  553.870 20.042  584.923 21.396  234.410 4.2750 240.816 4.4424 -6.405441      6.165317  
1 1 1 0  21 3  f 115.579 2.1209 134.564 4.8763  136.000 6.5843  132.818 7.2569  116.301 2.8307 114.856 3.1591 1.445213       4.241831  
1 1 1 0  21 4  o 120.745 2.0070 141.388 4.2773  135.929 4.9458  157.584 8.5197  116.421 2.1241 125.070 3.4060 -8.648598      4.014046  
1 1 1 0  21 5  o 32.736  1.3621 10.762  0.8910  10.197  1.2523  11.342  1.2680  31.862  1.9653 33.610  1.8864 -1.747850      2.724103  
1 1 1 0  21 6  o 27.028  1.6055 7.1012  0.8405  8.5211  1.4175  6.3313  1.0438  29.009  2.4432 25.048  2.0836 3.961302       3.211025  
1 1 1 0  21 7  o 22.474  2.1460 5.1635  0.9071  7.2936  1.3804  3.5447  1.2034  26.726  2.5825 18.222  3.4281 8.503927       4.291960  
1 1 1 0  21 8  o 21.365  2.0722 4.8154  0.8824  5.2943  1.3146  4.4227  1.1904  22.319  2.9450 20.411  2.9160 1.908007       4.144349  
1 1 1 0  22 0  o 102.577 3.1121 105.768 6.3716  105.768 6.3716  105.768 6.3716  102.577 3.1121 102.577 3.1121 -0.000000      0.000000  
1 1 1 0  22 1  f 102.135 1.8140 105.231 3.4492  103.315 6.0918  106.135 4.1845  101.375 3.0046 102.896 2.0334 -1.521706      3.627971  
1 1 1 0  22 2  o 107.125 1.4698 114.771 3.1435  108.764 4.2931  121.714 4.6156  104.116 2.0617 110.134 2.0954 -6.017960      2.939646  
1 1 1 0  22 3  o 95.632  1.6717 94.491  2.8911  98.481  3.4627  85.309  5.2530  99.141  1.7463 92.124  2.8511 7.017143       3.343395  
1 1 1 0  22 4  o 106.067 1.8895 115.440 3.4495  117.419 3.9908  109.596 6.8595  108.135 1.8453 103.998 3.2979 4.136360       3.779068  
1 1 1 0  22 5  o 38.566  1.2621 14.964  0.9723  14.129  1.3752  15.799  1.3749  37.484  1.8344 39.649  1.7339 -2.165257      2.524193  
1 1 1 0  22 6  o 23.523  1.7905 5.6960  0.8295  5.1717  1.2511  6.1074  1.1081  22.504  2.7797 24.542  2.2576 -2.038107      3.580977  
1 1 1 0  22 7  o 13.475  3.3074 1.7831  1.0557  1.4384  1.3123  2.4154  1.7772  12.076  4.3009 14.873  5.0258 -2.797474      6.614858  
1 1 1 0  22 8  o 12.229  2.9145 1.7408  0.8829  0.9932  1.4026  2.2315  1.1363  10.729  4.3008 13.730  3.9345 -3.001656      5.828957  
1 1 1 0  23 0  o 47.829  2.9496 23.202  2.7994  23.202  2.7994  23.202  2.7994  47.829  2.9496 47.829  2.9496 -0.000000      0.000000  
1 1 1 0  23 1  o 65.805  1.9733 0.0000  0.0000  ?       ?       43.413  2.5970  ?       ?      65.805  1.9733 ?              ?         
1 1 1 0  23 2  o 32.416  1.5694 10.362  0.9837  9.8635  1.2286  11.253  1.6418  31.362  1.9588 33.471  2.4526 -2.108816      3.138810  
1 1 1 0  23 3  o 95.274  1.6751 90.555  2.8803  89.467  3.3965  93.339  5.4345  94.401  1.7990 96.146  2.8262 -1.744919      3.350153  
1 1 1 0  23 4  o 53.918  1.6050 29.436  1.4637  29.579  1.6743  28.971  3.0146  54.299  1.5417 53.537  2.8154 0.7618408      3.209927  
1 1 1 0  23 5  o 46.232  1.6473 21.278  1.2423  21.033  1.3952  22.218  2.7287  45.749  1.5249 46.716  2.9205 -0.9664192     3.294626  
1 1 1 0  23 6  o 9.7389  2.7244 0.5853  0.8011  0.0949  1.2435  0.9332  1.0474  9.0979  3.8781 10.380  3.8276 -1.282166      5.448884  
1 1 1 0  23 7  f 11.088  3.1571 0.9252  1.0331  0.8161  1.2777  1.1314  1.7560  10.325  4.1180 11.850  4.7865 -1.525008      6.314188  
1 1 1 0  24 0  o 25.848  6.3055 7.8812  2.8214  7.8812  2.8214  7.8812  2.8214  25.848  6.3055 25.848  6.3055 -0.000000      0.000000  
1 1 1 0  24 1  o 16.328  3.9794 2.5693  1.5745  2.8915  2.0591  2.1159  2.4429  16.843  5.4040 15.812  5.8429 1.031009       7.958785  
1 1 1 0  24 2  o 32.599  1.5350 10.559  0.9818  10.078  1.2585  11.306  1.5692  31.676  1.9865 33.522  2.3406 -1.845903      3.069941  
1 1 1 0  24 3  o 18.405  3.4505 3.0267  1.0625  2.6396  1.1730  4.7954  2.5077  15.773  3.7653 21.038  5.7834 -5.265141      6.901094  
1 1 1 0  24 4  o 29.507  1.8090 9.2841  1.0070  10.747  1.2995  7.0855  1.5933  32.647  1.9902 26.368  3.0213 6.279146       3.617903  
1 1 1 0  24 5  o 40.412  1.7834 16.683  1.1704  16.700  1.3173  16.615  2.5508  40.698  1.6184 40.127  3.1785 0.5714798      3.566778  
1 1 1 0  24 6  o 39.539  1.1505 15.821  0.9084  17.119  1.3143  14.634  1.2570  41.098  1.5990 37.980  1.6548 3.117905       2.301098  
1 1 1 0  24 7  o 10.185  2.7930 0.9369  0.8263  0.5564  1.2444  1.2368  1.1050  9.5368  3.9620 10.833  3.9377 -1.296443      5.585918  
1 1 1 0  25 0  o 5.6799  4.1343 -4.2644 2.3826  -4.2644 2.3826  -4.2644 2.3826  5.6799  4.1343 5.6799  4.1343 -0.000000      0.000000  
1 1 1 0  25 1  o 62.160  1.4532 38.768  1.7198  39.249  2.9272  38.514  2.1253  62.396  2.3457 61.925  1.7161 0.4710083      2.906391  
1 1 1 0  25 2  o 34.744  1.4341 12.075  0.9779  11.690  1.2578  12.663  1.5551  34.074  1.8456 35.414  2.1956 -1.339951      2.868246  
1 1 1 0  25 3  f 20.912  3.2025 4.9765  1.0472  5.1899  1.1569  4.0080  2.4646  22.626  2.5565 19.198  5.8726 3.428556       6.404922  
1 1 1 0  25 4  o 45.156  1.6618 20.405  1.2240  20.155  1.3750  21.363  2.6868  44.724  1.5372 45.588  2.9469 -0.8635902     3.323679  
1 1 1 0  25 5  o 39.687  1.7722 15.376  1.1803  14.722  1.3323  17.761  2.5448  38.107  1.7480 41.267  3.0834 -3.159248      3.544443  
1 1 1 0  25 6  o 8.1419  2.5112 -0.0421 0.7818  -0.5107 1.2022  0.3012  1.0291  7.7397  3.5228 8.5442  3.5796 -0.8044643     5.022325  
1 1 1 0  26 0  o 13.005  6.8106 2.6108  2.3047  2.6108  2.3047  2.6108  2.3047  13.005  6.8106 13.005  6.8106 -0.000000      0.000000  
1 1 1 0  26 1  o 55.975  1.4642 30.765  1.5742  34.631  2.6870  28.745  1.9425  58.522  2.2957 53.427  1.8179 5.094360       2.928314  
1 1 1 0  26 2  o 33.909  1.4883 11.226  0.9520  10.482  1.1506  12.841  1.6953  32.244  1.7842 35.574  2.3827 -3.330822      2.976657  
1 1 1 0  26 3  o 22.180  2.5860 6.0917  0.9471  7.3589  1.1458  3.3587  1.6827  26.937  2.1268 17.423  4.7145 9.513880       5.171999  
1 1 1 0  26 4  o 20.979  3.2137 5.4706  1.0678  5.8511  1.1838  3.8089  2.4739  23.866  2.4801 18.092  5.9297 5.773891       6.427453  
1 1 1 0  26 5  o 11.304  3.3351 0.4113  1.0461  -0.0332 1.1751  2.1084  2.2961  8.4127  3.6798 14.196  5.5634 -5.783161      6.670250  
1 1 1 0  26 6  o 17.900  2.8768 3.2564  0.9193  2.4652  1.0635  5.5948  1.8282  14.457  3.6702 21.342  4.4311 -6.885367      5.753651  
1 1 1 0  27 0  o 25.638  6.3812 7.9918  2.8282  7.9918  2.8282  7.9918  2.8282  25.638  6.3812 25.638  6.3812 -0.000000      0.000000  
1 1 1 0  27 1  o 32.105  2.0710 10.813  1.2564  9.8228  2.1027  11.363  1.5669  30.786  3.4150 33.424  2.3440 -2.637728      4.142067  
1 1 1 0  27 2  o 52.872  1.1572 27.698  1.1896  26.101  1.4965  30.440  1.9607  50.889  1.4703 54.854  1.7872 -3.964443      2.314319  
1 1 1 0  27 3  o 42.108  1.3198 18.117  1.0591  18.353  1.3176  17.685  1.7803  42.604  1.5463 41.611  2.1393 0.9922142      2.639598  
1 1 1 0  27 4  o 48.421  1.6740 24.409  1.2942  24.437  1.4498  24.302  2.8713  49.054  1.4778 47.788  3.0042 1.265938       3.347961  
1 1 1 0  27 5  o 14.321  3.3851 2.3222  0.9643  2.1847  1.0653  2.9460  2.2690  13.608  3.7811 15.035  5.6160 -1.427186      6.770210  
1 1 1 0  28 0  o 7.7196  5.1972 -0.5069 2.2184  -0.5069 2.2184  -0.5069 2.2184  7.7196  5.1972 7.7196  5.1972 -0.000000      0.000000  
1 1 1 0  28 1  o 16.609  3.5703 3.2621  1.2581  2.4667  2.3905  3.5669  1.4797  15.417  5.7632 17.801  4.2158 -2.384001      7.140550  
1 1 1 0  28 2  o 8.5340  2.6399 -0.0367 0.8189  -0.0707 1.0138  0.0270  1.3892  7.8332  3.4222 9.2347  4.0205 -1.401553      5.279734  
1 1 1 0  28 3  o 9.5211  2.7876 0.2513  0.8821  -0.3818 1.1404  1.1947  1.3920  7.7161  3.4828 11.326  4.3536 -3.610012      5.575270  
1 1 1 0  28 4  o 8.0694  2.6700 -0.6565 0.9531  -0.3786 1.0918  -1.5468 1.9543  7.4373  3.3777 8.7015  4.1360 -1.264219      5.339994  
1 1 1 0  29 0  o 16.506  6.8143 4.2877  2.2204  4.2877  2.2204  4.2877  2.2204  16.506  6.8143 16.506  6.8143 -0.000000      0.000000  
1 1 1 0  29 1  o 12.522  3.8002 0.8252  1.7525  1.6984  2.3329  -0.3058 2.6552  13.475  5.4886 11.568  5.2575 1.906511       7.600390  
1 1 1 0  29 2  o 8.4783  2.5845 0.1198  0.8081  0.5198  1.0001  -0.6330 1.3719  8.8750  3.6009 8.0817  3.7082 0.7933588      5.168899  
1 1 1 0  29 3  o 27.079  1.8779 7.8723  0.9644  7.8860  1.1935  7.8464  1.6370  27.416  2.1766 26.741  3.0608 0.6746750      3.755866  
1 1 1 0  30 0  o 8.5632  5.7473 0.0730  2.6750  0.0730  2.6750  0.0730  2.6750  8.5632  5.7473 8.5632  5.7473 -0.000000      0.000000  
1 1 1 0  30 1  o 14.580  3.5176 2.0323  1.4405  -0.2782 1.8983  5.1691  2.2119  9.7363  4.4304 19.424  5.4649 -9.687469      7.035150  
1 1 1 1  1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  1  1  o 191.435 2.5463 369.699 9.1855  360.837 15.827  374.201 11.280  189.603 4.1736 193.266 2.9181 -3.662918      5.092619  
1 1 1 1  1  2  o 212.466 1.7528 451.759 7.3620  451.594 11.304  451.881 9.7016  212.421 2.6607 212.511 2.2826 -0.9022522E-01 3.505690  
1 1 1 1  1  3  o 266.859 2.0177 712.609 10.768  719.172 15.208  706.010 15.249  268.092 2.8364 265.626 2.8704 2.466644       4.035406  
1 1 1 1  1  4  o 63.951  0.5213 40.899  0.6668  41.268  0.9452  40.533  0.9408  64.238  0.7357 63.663  0.7389 0.5750618      1.042696  
1 1 1 1  1  5  o 65.584  0.5573 43.008  0.7308  43.586  1.0470  42.458  1.0206  66.013  0.7930 65.154  0.7833 0.8596191      1.114600  
1 1 1 1  1  6  o 96.491  0.7745 93.232  1.4933  90.430  2.1349  95.916  2.0895  95.069  1.1228 97.913  1.0670 -2.844009      1.548949  
1 1 1 1  1  7  o 103.060 0.8699 106.274 1.7922  102.312 2.5255  110.294 2.5438  101.124 1.2487 104.996 1.2114 -3.871948      1.739735  
1 1 1 1  1  8  o 64.480  0.8088 41.324  1.0393  46.381  1.5375  37.070  1.4102  68.089  1.1290 60.871  1.1583 7.217976       1.617546  
1 1 1 1  1  9  o 45.719  1.0705 20.956  0.9779  20.108  1.3926  21.780  1.3736  44.804  1.5541 46.634  1.4727 -1.830471      2.141050  
1 1 1 1  1  10 o 63.513  0.9469 40.453  1.2005  39.887  1.7457  40.961  1.6537  63.087  1.3835 63.940  1.2931 -0.8528633     1.893780  
1 1 1 1  1  11 o 17.968  2.7736 3.4094  1.0048  4.9416  1.4884  2.1263  1.3620  21.828  3.4092 14.107  4.3759 7.721244       5.547175  
1 1 1 1  1  12 o 23.391  2.0546 5.8601  0.9558  6.6507  1.4434  5.2427  1.2755  24.776  2.9130 22.006  2.8982 2.769699       4.109135  
1 1 1 1  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  2  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  2  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  2  3  o 164.583 1.4429 271.005 4.7472  260.576 6.6949  281.551 6.7325  161.398 2.0740 167.769 2.0065 -6.371872      2.885752  
1 1 1 1  2  4  o 63.947  0.5886 41.487  0.7402  36.917  1.1160  45.076  0.9889  60.757  0.9185 67.136  0.7365 -6.379570      1.177275  
1 1 1 1  2  5  o 97.562  0.8067 94.687  1.5612  99.229  2.3877  91.295  2.0633  99.592  1.1987 95.531  1.0799 4.060455       1.613441  
1 1 1 1  2  6  o 102.386 0.8692 104.410 1.7601  108.084 2.7183  101.758 2.3097  103.925 1.3078 100.847 1.1451 3.078636       1.738304  
1 1 1 1  2  7  o 62.444  0.7713 39.016  0.9434  38.962  1.4927  39.052  1.2173  62.406  1.1960 62.482  0.9741 -0.7668304E-01 1.542504  
1 1 1 1  2  8  o 67.861  0.8465 45.787  1.1270  47.521  1.7908  44.650  1.4502  68.915  1.2993 66.807  1.0854 2.108223       1.692969  
1 1 1 1  2  9  o 64.067  0.9774 41.468  1.2221  39.353  1.9270  42.891  1.5807  62.678  1.5373 65.456  1.2074 -2.778111      1.954748  
1 1 1 1  2  10 o 43.208  1.2961 18.589  1.0948  19.456  1.7610  18.044  1.3977  44.006  2.0009 42.410  1.6479 1.595303       2.592124  
1 1 1 1  2  11 o 18.405  2.9478 3.7216  1.0462  3.5913  1.6438  3.8103  1.3564  18.008  4.5577 18.802  3.7397 -0.7939510     5.895599  
1 1 1 1  2  12 f 17.433  3.0383 3.7648  1.0477  3.3890  1.6339  4.0271  1.3653  16.337  4.7298 18.529  3.8148 -2.191505      6.076506  
1 1 1 1  3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  3  1  o 226.641 3.0172 515.183 12.889  514.917 22.334  515.316 15.782  226.489 4.9304 226.792 3.4793 -0.3027039     6.034447  
1 1 1 1  3  2  o 290.525 2.8470 839.417 16.233  875.571 25.796  815.715 20.886  295.628 4.3629 285.422 3.6588 10.20590       5.694037  
1 1 1 1  3  3  o 260.260 2.2661 677.893 11.795  669.540 16.659  686.290 16.703  258.651 3.2204 261.869 3.1891 -3.217407      4.532246  
1 1 1 1  3  4  o 215.515 1.8847 464.944 8.1191  446.585 11.465  483.414 11.500  211.243 2.7137 219.787 2.6161 -8.543777      3.769335  
1 1 1 1  3  5  o 196.806 1.6255 391.249 6.3106  365.710 9.5739  410.871 8.3916  191.049 2.5056 202.564 2.0713 -11.51544      3.250944  
1 1 1 1  3  6  o 63.380  0.6805 40.132  0.8522  40.531  1.3141  39.843  1.1194  63.649  1.0323 63.111  0.8869 0.5383606      1.360975  
1 1 1 1  3  7  o 25.659  1.3505 6.4141  0.6833  8.0732  1.0667  5.2596  0.8898  28.398  1.8781 22.921  1.9411 5.477448       2.700933  
1 1 1 1  3  8  o 70.126  0.8488 49.273  1.1776  48.715  1.7974  49.693  1.5587  69.774  1.2880 70.477  1.1058 -0.7030792     1.697548  
1 1 1 1  3  9  o 24.037  2.2290 5.9028  1.0533  5.2941  1.5931  6.3755  1.4039  22.901  3.4782 25.174  2.7884 -2.272242      4.457914  
1 1 1 1  3  10 o 29.035  2.2738 8.3619  1.1406  14.930  1.8092  4.0293  1.4694  38.508  2.3492 19.563  3.8938 18.94414       4.547531  
1 1 1 1  3  11 o 33.037  1.7707 10.997  1.1614  12.512  1.7778  9.8700  1.5340  34.983  2.5409 31.091  2.4669 3.892351       3.541466  
1 1 1 1  3  12 o 11.526  3.0213 0.8361  1.0453  2.8937  1.6221  -0.6251 1.3670  15.064  4.7927 7.9874  3.6801 7.076193       6.042595  
1 1 1 1  4  0  o 151.422 3.4169 229.837 10.336  229.837 10.336  229.837 10.336  151.422 3.4169 151.422 3.4169 -0.000000      0.000000  
1 1 1 1  4  1  o 217.160 2.9336 472.105 12.075  474.163 20.713  471.046 14.862  217.443 4.7628 216.876 3.4263 0.5674133      5.867202  
1 1 1 1  4  2  o 39.441  0.4054 15.565  0.3196  15.180  0.4555  15.938  0.4486  38.961  0.5846 39.922  0.5619 -0.9613953     0.8108127 
1 1 1 1  4  3  o 491.389 6.3895 2413.00 59.274  2485.69 103.092 2377.11 72.446  496.344 10.385 486.435 7.4466 9.909729       12.77904  
1 1 1 1  4  4  o 302.726 2.6269 917.866 15.904  920.254 22.366  915.423 22.618  303.127 3.6892 302.324 3.7407 0.8031311      5.253881  
1 1 1 1  4  5  o 99.470  0.8859 98.980  1.7623  97.854  2.4754  100.138 2.5096  98.896  1.2515 100.044 1.2542 -1.147362      1.771835  
1 1 1 1  4  6  o 89.744  0.8310 80.678  1.4671  80.070  2.2870  81.104  1.9125  89.451  1.2783 90.037  1.0621 -0.5852890     1.661967  
1 1 1 1  4  7  o 100.572 0.9288 101.303 1.8446  100.521 2.8385  101.874 2.4270  100.232 1.4160 100.912 1.2025 -0.6802444     1.857679  
1 1 1 1  4  8  o 113.010 1.0637 128.342 2.3662  124.872 3.6617  130.829 3.1006  111.683 1.6393 114.336 1.3559 -2.652954      2.127398  
1 1 1 1  4  9  o 22.059  2.6702 5.3884  1.0617  3.8882  1.7552  6.2539  1.3332  19.180  4.6232 24.938  2.6730 -5.758423      5.340315  
1 1 1 1  4  10 o 19.430  3.3654 4.0475  1.2953  3.9823  1.9119  4.1027  1.7610  19.266  4.9389 19.594  4.5728 -0.3282433     6.730759  
1 1 1 1  4  11 o 44.671  1.3685 20.110  1.2135  21.259  1.8521  19.246  1.6063  45.753  2.0240 43.589  1.8425 2.163315       2.737078  
1 1 1 1  4  12 o 13.529  3.0554 2.1679  0.9805  3.1236  1.4186  1.2935  1.3568  15.875  4.3435 11.183  4.2983 4.691434       6.110727  
1 1 1 1  5  0  o 157.524 2.6257 248.730 8.2615  250.188 11.773  247.316 11.596  157.977 3.7309 157.070 3.6957 -0.000000      0.000000  
1 1 1 1  5  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  5  2  o 282.031 2.4517 796.150 13.829  789.256 19.517  803.102 19.597  280.805 3.4752 283.258 3.4592 -2.453644      4.903342  
1 1 1 1  5  3  o 248.671 2.1608 618.932 10.747  622.955 15.208  614.919 15.188  249.479 3.0480 247.863 3.0637 1.615311       4.321667  
1 1 1 1  5  4  o 27.343  0.5693 7.4889  0.3105  7.6585  0.4263  7.2973  0.4531  27.673  0.7702 27.012  0.8387 0.6606312      1.138697  
1 1 1 1  5  5  o 67.721  0.6446 45.881  0.8730  45.146  1.2372  46.609  1.2319  67.181  0.9208 68.262  0.9023 -1.080643      1.289235  
1 1 1 1  5  6  o 108.667 1.0245 118.146 2.2262  114.988 3.1208  121.418 3.1767  107.188 1.4557 110.146 1.4420 -2.957321      2.049057  
1 1 1 1  5  7  o 39.692  1.0228 15.631  0.8030  16.622  1.2461  14.927  1.0501  40.758  1.5286 38.626  1.3594 2.131939       2.045632  
1 1 1 1  5  8  o 64.033  0.8946 41.171  1.1352  39.948  1.7121  42.130  1.5164  63.178  1.3550 64.887  1.1685 -1.709171      1.789232  
1 1 1 1  5  9  o 21.919  2.6778 4.6414  1.1083  7.3848  1.7982  2.9607  1.4075  27.066  3.3218 16.772  4.2010 10.29460       5.355644  
1 1 1 1  5  10 o 18.506  3.2185 3.4543  1.1982  5.2628  1.8962  2.2523  1.5460  22.221  4.4237 14.791  4.6760 7.430636       6.436945  
1 1 1 1  5  11 o 27.843  2.1480 8.1100  1.1289  4.9889  1.5345  11.793  1.6668  21.773  3.5237 33.912  2.4576 -12.13832      4.296093  
1 1 1 1  5  12 o 15.539  3.2946 3.0695  1.1240  3.7325  1.6060  2.4328  1.5737  17.168  4.5881 13.910  4.7294 3.257922       6.589220  
1 1 1 1  6  0  o 35.087  0.6837 12.344  0.4781  12.257  0.6966  12.422  0.6573  34.966  0.9978 35.207  0.9349 -0.000000      0.000000  
1 1 1 1  6  1  o 230.523 3.8130 533.154 17.562  545.535 24.486  520.037 25.203  233.296 5.2478 227.749 5.5331 5.546814       7.625919  
1 1 1 1  6  2  o 227.142 2.2052 514.182 9.8209  526.952 15.592  505.785 12.644  229.454 3.3977 224.829 2.8120 4.624741       4.410369  
1 1 1 1  6  3  o 314.820 2.7397 992.750 17.250  992.308 24.467  993.186 24.324  314.749 3.8867 314.891 3.8623 -0.1423340     5.479365  
1 1 1 1  6  4  o 163.534 1.4279 267.658 4.6692  260.544 6.5847  274.853 6.6220  161.347 2.0405 165.721 1.9979 -4.374146      2.855790  
1 1 1 1  6  5  o 44.693  0.5744 19.971  0.5133  19.520  0.7171  20.444  0.7351  44.176  0.8116 45.209  0.8130 -1.033070      1.148753  
1 1 1 1  6  6  o 49.724  0.7384 24.750  0.7333  26.316  1.0400  23.202  1.0342  51.290  1.0139 48.159  1.0737 3.130974       1.476764  
1 1 1 1  6  7  o 151.679 1.3935 230.298 4.2266  225.059 5.9715  235.557 5.9832  149.948 1.9912 153.409 1.9501 -3.460327      2.787059  
1 1 1 1  6  8  o 111.055 1.0528 124.195 2.3012  119.181 3.5487  127.833 3.0229  109.098 1.6264 113.013 1.3374 -3.914879      2.105641  
1 1 1 1  6  9  o 80.314  1.1313 64.206  1.8096  56.681  2.4611  73.063  2.6701  75.220  1.6359 85.408  1.5632 -10.18763      2.262665  
1 1 1 1  6  10 o 30.929  1.9076 9.6944  1.1681  9.7767  1.7857  9.6328  1.5445  31.013  2.8789 30.845  2.5036 0.1680260      3.815265  
1 1 1 1  6  11 o 38.407  1.5943 15.161  1.2161  14.334  1.7983  15.858  1.6508  37.378  2.4056 39.436  2.0930 -2.057652      3.188664  
1 1 1 1  6  12 o 14.758  2.8087 2.5188  1.1323  -0.5705 1.6947  5.0104  1.5219  8.9130  4.1030 20.602  3.8367 -11.68915      5.617381  
1 1 1 1  7  0  o 46.513  0.8361 21.680  0.7765  22.092  1.0973  21.267  1.0990  46.957  1.1700 46.068  1.1946 -0.000000      0.000000  
1 1 1 1  7  1  f 270.287 4.2845 733.171 23.139  700.329 32.838  765.561 32.611  264.251 6.2133 276.323 5.9009 -12.07227      8.568920  
1 1 1 1  7  2  o 172.704 1.6692 295.813 5.6630  311.846 8.9906  285.268 7.2912  176.542 2.5463 168.865 2.1589 7.677582       3.338320  
1 1 1 1  7  3  o 83.935  0.8512 71.300  1.3974  66.105  2.1744  74.956  1.8239  81.297  1.3373 86.572  1.0534 -5.274902      1.702362  
1 1 1 1  7  4  o 92.819  0.8264 86.187  1.5337  83.579  2.1611  88.834  2.1770  91.404  1.1822 94.234  1.1551 -2.830040      1.652825  
1 1 1 1  7  5  o 11.210  1.6792 1.3180  0.3628  1.1330  0.5791  1.4375  0.4656  10.439  2.7394 11.981  1.9430 -1.541744      3.358461  
1 1 1 1  7  6  o 58.098  0.7387 33.764  0.8583  33.198  1.2093  34.338  1.2183  57.608  1.0496 58.588  1.0397 -0.9804420     1.477364  
1 1 1 1  7  7  o 59.611  0.7918 35.569  0.9431  34.907  1.3555  36.190  1.3130  59.073  1.1473 60.149  1.0914 -1.076103      1.583540  
1 1 1 1  7  8  o 45.127  1.1802 20.162  1.0533  21.897  1.6404  18.946  1.3739  46.756  1.7542 43.498  1.5793 3.258369       2.360399  
1 1 1 1  7  9  o 68.009  1.1023 46.150  1.4805  47.418  2.2960  45.247  1.9370  68.798  1.6686 67.220  1.4408 1.577919       2.204579  
1 1 1 1  7  10 o 32.286  1.8984 10.660  1.1917  10.236  1.9029  10.933  1.5286  31.694  3.0021 32.879  2.3246 -1.185062      3.796876  
1 1 1 1  7  11 o 25.045  2.3553 6.4185  1.1604  8.2757  1.8144  5.1329  1.5096  28.059  3.2331 22.032  3.4259 6.026667       4.710614  
1 1 1 1  8  0  o 149.459 2.4450 223.573 7.2948  216.680 10.092  231.117 10.557  147.047 3.4356 151.870 3.4797 -0.000000      0.000000  
1 1 1 1  8  1  o 189.002 4.2328 357.744 16.000  357.744 16.000  ?       ?       189.002 4.2328 ?       ?      ?              ?         
1 1 1 1  8  2  f 169.558 2.2510 287.757 7.2620  288.002 12.349  287.627 8.9786  169.585 3.6409 169.531 2.6481 0.5322266E-01  4.502012  
1 1 1 1  8  3  o 201.000 1.9616 405.353 7.7021  399.855 12.246  408.951 9.9071  199.849 3.0637 202.151 2.4504 -2.302109      3.923109  
1 1 1 1  8  4  o 122.990 1.2065 151.461 2.9093  151.106 4.5894  151.700 3.7618  122.858 1.8677 123.122 1.5277 -0.2633362     2.412942  
1 1 1 1  8  5  o 121.653 1.2480 147.856 2.9816  149.939 4.6986  146.452 3.8579  122.354 1.9201 120.952 1.5948 1.401794       2.496032  
1 1 1 1  8  6  o 133.416 1.2310 178.156 3.2846  179.080 4.6701  177.251 4.6205  133.758 1.7457 133.074 1.7361 0.6842346      2.461998  
1 1 1 1  8  7  o 91.957  0.9647 84.655  1.7729  82.701  2.5369  86.520  2.4787  90.918  1.3952 92.996  1.3327 -2.077705      1.929409  
1 1 1 1  8  8  o 84.195  1.0511 70.980  1.7687  71.475  2.4595  70.451  2.5454  84.500  1.4553 83.889  1.5171 0.6111526      2.102282  
1 1 1 1  8  9  o 15.119  3.4450 2.2527  1.1594  2.3679  1.8860  2.1827  1.4700  15.581  5.1774 14.658  4.5459 0.9229822      6.889948  
1 1 1 1  8  10 o 42.345  1.6502 18.054  1.2852  18.346  2.3385  17.927  1.5383  42.497  2.7513 42.193  1.8229 0.3035011      3.300426  
1 1 1 1  8  11 o 21.287  3.3347 4.8989  1.3484  7.0802  2.2840  3.7318  1.6706  24.693  4.7959 17.880  4.6345 6.813057       6.669328  
1 1 1 1  9  0  o 222.836 3.6621 497.915 16.300  491.031 22.849  505.048 23.258  221.266 5.1695 224.405 5.1884 -0.000000      0.000000  
1 1 1 1  9  1  o 382.669 8.5590 1475.82 65.505  1475.82 65.505  ?       ?       382.669 8.5590 ?       ?      ?              ?         
1 1 1 1  9  2  o 110.593 1.2108 122.447 2.6751  124.866 3.7192  119.854 3.8505  111.727 1.6644 109.460 1.7589 2.267319       2.421562  
1 1 1 1  9  3  o 84.884  0.8399 71.846  1.4036  73.355  2.1980  70.807  1.8240  85.632  1.2834 84.136  1.0839 1.495743       1.679885  
1 1 1 1  9  4  o 46.382  0.5698 21.306  0.5246  23.205  0.8035  19.895  0.6927  48.166  0.8340 44.599  0.7766 3.566631       1.139592  
1 1 1 1  9  5  o 40.594  0.7178 16.507  0.5811  16.185  0.8499  16.789  0.7963  40.221  1.0566 40.966  0.9719 -0.7452049     1.435591  
1 1 1 1  9  6  o 140.017 1.4468 196.544 3.9574  195.194 6.3024  197.423 5.0847  139.599 2.2573 140.434 1.8104 -0.8351288     2.893588  
1 1 1 1  9  7  o 159.715 1.6626 255.721 5.1989  254.337 8.2308  256.639 6.7059  159.330 2.5829 160.101 2.0943 -0.7710266     3.325298  
1 1 1 1  9  8  o 77.389  1.1712 60.490  1.7799  56.962  2.7491  63.037  2.3354  75.419  1.8226 79.358  1.4714 -3.939941      2.342390  
1 1 1 1  9  9  o 34.920  2.0976 12.108  1.4511  13.998  2.2476  10.757  1.9002  37.209  3.0202 32.630  2.9117 4.578701       4.195134  
1 1 1 1  9  10 o 18.091  3.6195 3.2200  1.2590  4.5790  2.4075  2.7084  1.4771  20.322  5.6962 15.859  4.4671 4.462650       7.238943  
1 1 1 1  9  11 o 34.697  1.8963 12.846  1.2255  12.017  2.1202  13.262  1.5018  33.520  3.1627 35.875  2.0930 -2.355675      3.792542  
1 1 1 1  10 0  o 178.379 2.9451 319.001 10.494  320.168 14.891  317.850 14.791  178.703 4.1715 178.055 4.1586 -0.000000      0.000000  
1 1 1 1  10 1  o 75.860  1.2452 57.493  1.8875  59.228  2.7408  55.928  2.6030  76.947  1.7810 74.773  1.7406 2.173492       2.490314  
1 1 1 1  10 2  o 57.978  0.8510 32.298  0.8941  36.743  1.7147  30.638  1.0477  60.608  1.4146 55.348  0.9465 5.259159       1.702064  
1 1 1 1  10 3  o 132.877 1.2990 177.087 3.3929  174.866 5.2954  178.633 4.4191  132.156 2.0034 133.598 1.6539 -1.441696      2.597905  
1 1 1 1  10 4  o 118.327 1.1998 139.899 2.7733  141.412 4.4367  138.929 3.5529  118.838 1.8667 117.817 1.5078 1.020798       2.399588  
1 1 1 1  10 5  o 30.602  0.9514 9.4122  0.5341  9.2678  0.9698  9.4750  0.6399  30.429  1.5936 30.776  1.0396 -0.3464527     1.902720  
1 1 1 1  10 6  o 71.735  0.9235 51.514  1.3114  51.266  2.0002  51.701  1.7368  71.582  1.3972 71.889  1.2080 -0.3076477     1.846973  
1 1 1 1  10 7  o 40.366  1.2948 16.485  1.0343  14.599  1.5166  18.125  1.4142  38.180  1.9861 42.551  1.6617 -4.371685      2.589586  
1 1 1 1  10 8  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  10 9  o 38.493  1.9595 15.005  1.4904  14.551  2.2724  15.348  1.9744  37.952  2.9938 39.034  2.5291 -1.081860      3.919041  
1 1 1 1  10 10 o 12.244  3.5216 0.8784  1.3093  0.4702  2.2777  1.0799  1.6002  12.501  5.2852 11.988  4.6553 0.5121670      7.043110  
1 1 1 1  10 11 o 10.148  3.1783 -0.7403 1.2674  1.3895  2.1336  -1.9016 1.5755  12.804  5.2377 7.4916  3.6017 5.312586       6.356556  
1 1 1 1  11 0  o 25.448  0.8588 6.5294  0.4342  6.7147  0.6031  6.3299  0.6258  25.832  1.1724 25.064  1.2551 -0.000000      0.000000  
1 1 1 1  11 1  o 110.881 1.5524 123.547 3.2310  121.550 5.6227  124.532 3.9479  110.194 2.5513 111.567 1.7693 -1.372543      3.104732  
1 1 1 1  11 2  o 124.812 1.9543 156.109 4.8766  156.031 6.8056  156.191 6.9913  124.784 2.7270 124.841 2.8001 -0.5691528E-01 3.908559  
1 1 1 1  11 3  o 77.196  0.7861 59.753  1.1919  58.887  1.8644  60.351  1.5499  76.719  1.2151 77.673  0.9977 -0.9541473     1.572226  
1 1 1 1  11 4  f 84.753  0.8985 71.920  1.4893  71.692  2.3666  72.069  1.9164  84.635  1.3981 84.870  1.1290 -0.2349167     1.797030  
1 1 1 1  11 5  o 83.257  0.9338 69.108  1.5361  70.910  2.3772  67.816  2.0127  84.182  1.4119 82.332  1.2223 1.850761       1.867517  
1 1 1 1  11 6  o 109.775 1.1892 120.601 2.5709  120.512 4.0001  120.663 3.3558  109.735 1.8226 109.816 1.5279 -0.8136749E-01 2.378343  
1 1 1 1  11 7  o 106.357 1.2020 113.240 2.5092  113.451 3.9494  113.096 3.2494  106.426 1.8555 106.288 1.5286 0.1381607      2.404026  
1 1 1 1  11 8  o 50.517  1.3859 25.596  1.4003  25.519  1.9816  25.673  1.9790  50.441  1.9643 50.593  1.9557 -0.1522675     2.771867  
1 1 1 1  11 9  o 33.536  2.3250 11.331  1.5216  11.659  2.4495  11.126  1.9417  33.885  3.6145 33.188  2.9254 0.6966743      4.650016  
1 1 1 1  11 10 o 16.897  3.8304 3.1287  1.4448  2.8013  2.4197  3.3100  1.8011  16.508  5.8440 17.287  4.9533 -0.7786121     7.660813  
1 1 1 1  11 11 o 18.975  3.6435 4.5785  1.3960  4.4795  2.2923  4.6368  1.7600  18.386  5.6716 19.564  4.5752 -1.178385      7.286968  
1 1 1 1  12 0  o 33.669  0.8738 11.385  0.5835  11.373  0.8715  11.395  0.7855  33.645  1.2994 33.692  1.1687 -0.000000      0.000000  
1 1 1 1  12 1  o 91.759  1.3267 85.224  2.2702  81.654  3.9726  86.955  2.7665  90.298  2.1997 93.219  1.4839 -2.921555      2.653430  
1 1 1 1  12 2  o 105.980 1.6993 112.356 3.5958  109.799 4.9215  115.283 5.2664  104.693 2.3504 107.267 2.4548 -2.574097      3.398631  
1 1 1 1  12 3  o 59.383  1.0909 33.403  1.0988  31.859  1.2434  38.910  2.3477  56.430  1.1017 62.335  1.8831 -5.904728      2.181744  
1 1 1 1  12 4  o 16.609  1.4888 2.7674  0.4929  2.7085  0.7226  2.8186  0.6741  16.442  2.1976 16.775  2.0091 -0.3335190     2.977521  
1 1 1 1  12 5  o 16.730  1.9019 2.9842  0.5898  2.3354  0.9281  3.4236  0.7638  14.970  3.1942 18.490  2.0655 -3.520753      3.803822  
1 1 1 1  12 6  o 138.236 1.4521 191.187 3.9347  191.811 6.2201  190.772 5.0803  138.409 2.2470 138.062 1.8399 0.3468018      2.904171  
1 1 1 1  12 7  o 17.476  2.6767 3.2856  0.9278  2.1138  1.3898  4.2276  1.2461  14.440  4.4083 20.512  3.0374 -6.071197      5.353453  
1 1 1 1  12 8  o 93.464  1.2345 86.848  2.2758  91.499  3.5632  83.642  2.9576  95.549  1.8646 91.379  1.6183 4.169235       2.468939  
1 1 1 1  12 9  o 62.879  1.3836 40.375  1.7133  35.433  2.5526  44.426  2.3112  59.283  2.1529 66.475  1.7384 -7.191856      2.767175  
1 1 1 1  12 10 o 16.035  3.7432 2.8188  1.4061  2.3633  2.1037  3.1867  1.8905  15.211  5.4426 16.859  5.1405 -1.648047      7.486419  
1 1 1 1  12 11 o 11.173  3.3608 0.3666  1.3038  2.1632  2.1692  -0.6497 1.6314  13.618  5.3861 8.7281  4.0210 4.889837       6.721526  
1 1 1 1  13 0  f 214.443 3.4235 462.298 14.663  463.307 20.545  461.250 20.934  214.693 4.7901 214.192 4.8925 -0.000000      0.000000  
1 1 1 1  13 1  o 61.044  0.9063 37.201  1.0444  37.532  1.8085  37.036  1.2793  61.241  1.4765 60.846  1.0513 0.3952522      1.812525  
1 1 1 1  13 2  o 58.903  0.8765 34.506  0.9570  34.165  1.1512  35.271  1.7218  58.440  0.9849 59.366  1.4502 -0.9259758     1.753007  
1 1 1 1  13 3  o 143.731 1.7251 208.271 4.9128  216.781 6.5960  197.669 7.3626  147.076 2.2424 140.387 2.6222 6.688934       3.450281  
1 1 1 1  13 4  o 185.376 1.9156 344.756 6.9681  342.854 10.956  346.048 9.0299  184.904 2.9626 185.849 2.4294 -0.9442902     3.831258  
1 1 1 1  13 5  o 74.233  0.9153 55.581  1.3229  53.083  2.1041  57.213  1.7013  72.838  1.4444 75.627  1.1248 -2.788536      1.830668  
1 1 1 1  13 6  o 52.199  0.9512 27.388  0.9715  26.643  1.5317  27.890  1.2565  51.599  1.4843 52.799  1.1899 -1.199669      1.902338  
1 1 1 1  13 7  o 94.250  1.1293 88.858  2.0951  89.327  3.2706  88.531  2.7284  94.452  1.7313 94.048  1.4505 0.4040451      2.258674  
1 1 1 1  13 8  o 26.809  2.4554 7.3321  1.3030  6.6318  1.9244  7.9250  1.7706  25.591  3.7599 28.027  3.1588 -2.435606      4.910745  
1 1 1 1  13 9  o 77.857  1.2865 60.869  1.9594  61.862  3.1249  60.225  2.5154  78.325  1.9948 77.390  1.6251 0.9347610      2.573005  
1 1 1 1  13 10 o 20.681  3.2729 4.7569  1.3098  5.5693  2.0332  4.1805  1.7126  22.142  4.7298 19.220  4.5251 2.922340       6.545858  
1 1 1 1  13 11 o 10.533  3.2087 0.6055  1.2262  0.3112  1.8764  0.8248  1.6200  10.396  4.5932 10.670  4.4817 -0.2745132     6.417378  
1 1 1 1  14 0  o 138.249 2.2483 191.771 6.2084  187.342 8.7323  196.298 8.8284  136.630 3.1995 139.869 3.1596 -0.000000      0.000000  
1 1 1 1  14 1  o 74.165  1.1803 55.713  1.5485  53.674  2.9695  56.474  1.8147  73.203  2.0282 75.128  1.2078 -1.924362      2.360612  
1 1 1 1  14 2  o 112.241 2.0275 126.204 4.5513  126.204 4.5513  ?       ?       112.241 2.0275 ?       ?      ?              ?         
1 1 1 1  14 3  o 159.001 1.9100 254.244 6.0191  259.502 8.0400  247.539 9.0790  160.908 2.4983 157.095 2.8896 3.812943       3.819913  
1 1 1 1  14 4  o 138.207 1.4273 190.730 3.8928  194.444 6.0429  188.095 5.0895  139.340 2.1684 137.073 1.8565 2.266556       2.854556  
1 1 1 1  14 5  f 136.648 1.4014 186.812 3.7523  187.351 5.9383  186.453 4.8412  136.799 2.1704 136.497 1.7734 0.3029022      2.802807  
1 1 1 1  14 6  o 93.424  1.0502 87.099  1.9292  88.824  3.0324  85.925  2.5005  94.190  1.6097 92.657  1.3493 1.533203       2.100436  
1 1 1 1  14 7  o 63.223  1.1102 39.908  1.3954  41.196  2.1054  38.899  1.8634  64.124  1.6417 62.321  1.4950 1.803570       2.220366  
1 1 1 1  14 8  o 38.122  1.7056 14.121  1.2620  16.745  2.1135  12.667  1.5732  40.758  2.5927 35.486  2.2167 5.271339       3.411143  
1 1 1 1  14 9  o 19.125  3.3609 3.8043  1.3253  5.8553  2.0244  2.2660  1.7532  23.318  4.5015 14.933  4.9918 8.385230       6.721729  
1 1 1 1  14 10 f 11.044  3.3641 0.3301  1.3420  0.6277  2.0035  0.0879  1.8074  11.640  4.9408 10.448  4.5670 1.191765       6.728229  
1 1 1 1  15 0  o 161.588 3.0400 262.262 9.7677  258.123 13.175  267.314 14.556  160.212 4.1177 162.964 4.4733 -0.000000      0.000000  
1 1 1 1  15 1  o 31.993  1.2314 9.7637  0.7384  11.631  1.3427  8.9538  0.8841  34.077  1.9701 29.909  1.4780 4.167725       2.462862  
1 1 1 1  15 2  o 85.635  1.4987 73.395  2.5669  73.395  2.5669  ?       ?       85.635  1.4987 ?       ?      ?              ?         
1 1 1 1  15 3  o 108.745 1.6625 116.071 3.2849  112.901 3.8768  124.142 6.1858  106.201 1.8252 111.288 2.7792 -5.087372      3.324931  
1 1 1 1  15 4  o 41.604  1.0002 17.069  0.8085  16.321  1.0180  18.345  1.3303  40.391  1.2602 42.818  1.5535 -2.426167      2.000317  
1 1 1 1  15 5  o 127.904 1.3630 163.775 3.4320  163.681 5.3475  163.840 4.4753  127.862 2.0911 127.946 1.7489 -0.8496094E-01 2.726081  
1 1 1 1  15 6  o 145.187 1.5182 210.702 4.3193  214.256 6.8562  208.363 5.5618  146.166 2.3454 144.209 1.9284 1.957275       3.036335  
1 1 1 1  15 7  o 64.468  1.1101 42.401  1.3962  37.588  2.1552  45.882  1.8329  61.243  1.7595 67.693  1.3538 -6.450722      2.220107  
1 1 1 1  15 8  o 40.345  1.4492 16.368  1.1634  16.252  1.7313  16.464  1.5710  40.204  2.1531 40.486  1.9402 -0.2814789     2.898331  
1 1 1 1  15 9  o 14.166  3.5563 1.9799  1.2651  1.7344  1.9109  2.1715  1.6881  13.844  5.1572 14.488  4.8982 -0.6441402     7.112617  
1 1 1 1  15 10 o 12.881  3.4471 1.6777  1.2656  0.7441  1.9584  2.3472  1.6585  11.559  4.8947 14.203  4.8551 -2.644085      6.894176  
1 1 1 1  16 0  o 50.523  1.3647 25.747  1.3692  24.219  1.9856  27.131  1.8905  49.070  2.0308 51.977  1.8235 -0.000000      0.000000  
1 1 1 1  16 1  o 52.640  1.1394 28.475  1.1129  25.689  1.9330  29.857  1.3611  50.654  1.9081 54.627  1.2458 -3.973682      2.278789  
1 1 1 1  16 2  o 91.165  1.4840 82.536  2.5069  81.425  3.0123  85.038  4.5214  90.198  1.6698 92.131  2.4538 -1.933746      2.968051  
1 1 1 1  16 3  o 69.025  1.3822 47.731  1.6280  47.760  1.8669  47.638  3.3263  69.090  1.3510 68.961  2.4117 0.1292114      2.764348  
1 1 1 1  16 4  o 141.394 1.5209 201.725 4.2482  188.749 6.4126  211.873 5.6711  137.296 2.3353 145.492 1.9489 -8.196106      3.041723  
1 1 1 1  16 5  o 11.039  2.6209 1.1015  0.6581  1.3424  1.1198  0.9744  0.8134  11.916  3.9895 10.162  3.4001 1.753762       5.241852  
1 1 1 1  16 6  o 116.714 1.6202 134.575 3.3673  140.874 6.5218  132.285 3.9320  118.489 2.7521 114.940 1.7105 3.548981       3.240306  
1 1 1 1  16 7  o 43.544  1.1963 18.799  1.0352  20.837  1.5769  17.255  1.3723  45.594  1.7293 41.495  1.6536 4.099152       2.392655  
1 1 1 1  16 8  o 48.338  1.2651 23.249  1.2007  24.871  1.9145  22.197  1.5415  49.688  1.9265 46.988  1.6403 2.699097       2.530222  
1 1 1 1  16 9  o 36.044  1.7773 13.355  1.2701  12.673  1.8960  13.910  1.7106  35.145  2.6974 36.943  2.3152 -1.798664      3.554669  
1 1 1 1  16 10 o 15.303  3.5747 2.5924  1.3342  4.6404  2.1127  1.2336  1.7209  18.862  5.3519 11.743  4.7404 7.119583       7.149386  
1 1 1 1  17 0  o 83.111  1.6206 69.281  2.6840  69.160  3.6808  69.417  3.9221  83.042  2.2198 83.181  2.3618 -0.000000      0.000000  
1 1 1 1  17 1  o 105.472 1.7488 112.004 3.4350  109.953 6.0645  112.973 4.1681  104.720 2.8956 106.224 1.9619 -1.504639      3.497685  
1 1 1 1  17 2  o 77.179  1.2994 58.678  1.8163  57.441  2.1415  61.848  3.4281  75.768  1.4132 78.590  2.1810 -2.822014      2.598825  
1 1 1 1  17 3  o 30.414  1.5892 9.0403  0.7454  8.9181  0.8213  9.6113  1.7750  29.856  1.3754 30.972  2.8655 -1.115459      3.178498  
1 1 1 1  17 4  o 205.957 2.1869 426.484 8.9434  416.191 13.390  434.773 12.017  203.669 3.2872 208.245 2.8852 -4.576294      4.373840  
1 1 1 1  17 5  o 33.656  1.5061 11.549  0.9204  11.833  1.0998  10.884  1.6812  34.376  1.5997 32.935  2.5523 1.441040       3.012190  
1 1 1 1  17 6  o 98.322  1.1193 96.019  2.1639  101.344 3.4261  92.485  2.7911  100.555 1.7036 96.089  1.4523 4.465958       2.238620  
1 1 1 1  17 7  o 22.198  2.3261 4.9682  1.0241  5.1584  1.5638  4.8253  1.3551  22.552  3.4670 21.843  3.1019 0.7097702      4.652101  
1 1 1 1  17 8  o 15.534  3.0391 2.6157  1.0252  1.5345  1.5216  3.5147  1.3874  12.950  4.6291 18.118  3.9389 -5.167784      6.078146  
1 1 1 1  17 9  o 31.820  2.0207 10.587  1.2741  9.1118  1.8190  12.007  1.7852  29.534  3.0796 34.106  2.6171 -4.572084      4.041409  
1 1 1 1  17 10 o 8.0520  2.7197 -1.5236 1.2052  -1.4849 1.8418  -1.5526 1.5937  8.4178  4.0078 7.6861  3.6775 0.7316594      5.439370  
1 1 1 1  18 0  o 13.189  4.0365 2.2297  1.1376  1.3556  1.4356  3.7050  1.8651  9.7375  5.2957 16.640  6.0934 -0.000000      0.000000  
1 1 1 1  18 1  o 45.778  1.2167 20.462  1.0284  22.288  1.8909  19.695  1.2256  47.187  2.0036 44.369  1.3811 2.818047       2.433492  
1 1 1 1  18 2  o 135.392 2.1844 179.438 5.3649  173.838 6.3189  193.897 10.154  131.757 2.3979 139.026 3.6519 -7.268524      4.368771  
1 1 1 1  18 3  o 37.224  1.9258 13.883  1.4335  13.545  2.0165  14.228  2.0382  36.766  2.7423 37.682  2.7045 -0.9161034     3.851560  
1 1 1 1  18 4  o 80.470  1.0518 64.859  1.6889  65.378  2.3156  64.269  2.4686  80.817  1.4326 80.122  1.5405 0.6945190      2.103701  
1 1 1 1  18 5  o 78.731  1.9424 63.010  3.0140  68.618  4.0553  56.089  4.5050  82.723  2.4511 74.738  3.0139 7.984695       3.884772  
1 1 1 1  18 6  o 62.194  1.0419 38.639  1.2933  40.192  1.9038  37.308  1.7624  63.350  1.5026 61.039  1.4437 2.311901       2.083755  
1 1 1 1  18 7  o 28.370  1.8150 8.1789  1.0066  10.422  1.4508  6.0972  1.3976  32.177  2.2545 24.563  2.8450 7.613823       3.629958  
1 1 1 1  18 8  o 9.7451  2.9372 0.0804  1.0028  0.4195  1.5147  -0.1843 1.3379  10.526  4.3721 8.9637  3.9236 1.562781       5.874486  
1 1 1 1  18 9  o 11.785  3.3177 1.0711  1.2050  0.3458  1.7132  1.7814  1.6953  10.514  4.5190 13.057  4.8588 -2.542503      6.635492  
1 1 1 1  19 0  o 154.788 2.8964 240.589 8.9426  240.618 12.357  240.558 12.958  154.813 3.9969 154.763 4.1931 -0.000000      0.000000  
1 1 1 1  19 1  o 21.077  2.3091 4.0534  0.9178  5.7399  1.6766  3.3318  1.0968  23.921  3.5045 18.232  3.0078 5.688757       4.618264  
1 1 1 1  19 2  f 95.361  1.3097 90.610  2.4891  86.281  3.3549  95.910  3.7124  92.842  1.8068 97.881  1.8964 -5.038513      2.619303  
1 1 1 1  19 3  o 43.869  1.7829 19.250  1.5598  17.294  2.1515  21.419  2.2646  41.522  2.5908 46.216  2.4500 -4.694775      3.565768  
1 1 1 1  19 4  o 68.232  1.4107 47.145  1.6446  47.622  1.8917  45.670  3.3281  68.979  1.3712 67.486  2.4658 1.493568       2.821364  
1 1 1 1  19 5  o 68.613  0.9663 47.007  1.3171  48.296  1.9933  46.008  1.7547  69.440  1.4353 67.786  1.2943 1.654160       1.932664  
1 1 1 1  19 6  o 7.4812  2.4618 -1.3156 0.8687  -0.4979 1.4154  -1.8098 1.1004  8.8977  3.9528 6.0648  2.9357 2.832930       4.923689  
1 1 1 1  19 7  o 61.521  1.0551 37.212  1.2759  42.364  2.0444  33.925  1.6329  64.918  1.5746 58.125  1.4047 6.793816       2.110104  
1 1 1 1  19 8  o 29.059  1.6550 8.4107  0.9503  10.090  1.4872  7.2514  1.2355  31.447  2.3645 26.670  2.3163 4.777676       3.310026  
1 1 1 1  19 9  o 9.4492  2.9695 -0.2105 1.1378  0.4267  1.6580  -0.7776 1.5643  10.373  4.4517 8.5248  3.9312 1.848662       5.938982  
1 1 1 1  20 0  o 66.496  1.5749 44.398  2.0891  43.544  2.9330  45.278  2.9764  65.844  2.2329 67.147  2.2217 -0.000000      0.000000  
1 1 1 1  20 1  o 34.104  1.6818 11.408  1.1032  12.553  1.8700  10.796  1.3662  35.379  2.6427 32.828  2.0809 2.551567       3.363659  
1 1 1 1  20 2  o 84.965  1.1817 72.136  2.0034  70.199  2.7264  74.410  2.9537  83.730  1.6281 86.199  1.7133 -2.468361      2.363491  
1 1 1 1  20 3  o 101.808 1.9645 104.525 3.9582  107.781 5.2791  100.345 5.9820  103.658 2.5464 99.959  2.9922 3.698570       3.929069  
1 1 1 1  20 4  o 159.276 2.6194 250.539 7.0344  245.802 7.9901  266.863 14.832  156.413 2.5542 162.139 4.5740 -5.726196      5.238803  
1 1 1 1  20 5  o 79.518  1.0386 63.298  1.6425  63.653  2.4593  63.013  2.2069  79.712  1.5426 79.323  1.3911 0.3889160      2.077174  
1 1 1 1  20 6  o 24.000  2.8539 6.5446  1.2056  7.6333  1.4924  4.5001  2.0452  27.503  2.7132 20.496  5.0218 7.006985       5.707859  
1 1 1 1  20 7  o 9.1350  2.6382 0.1195  0.8293  -0.9098 1.2360  0.9624  1.1185  7.5796  3.4949 10.690  3.9529 -3.110777      5.276402  
1 1 1 1  20 8  o 44.190  1.2433 19.641  1.0798  20.840  1.7133  18.851  1.3907  45.244  1.8934 43.136  1.6120 2.108284       2.486683  
1 1 1 1  20 9  o 14.121  3.5859 2.5310  1.2899  2.5991  1.7586  2.4517  1.8978  14.275  4.9890 13.966  5.1521 0.3087606      7.171759  
1 1 1 1  21 0  o 120.217 3.4468 145.327 8.2723  145.327 8.2723  145.327 8.2723  120.217 3.4468 120.217 3.4468 -0.000000      0.000000  
1 1 1 1  21 1  o 83.227  1.4660 68.670  2.2986  71.642  4.0281  67.236  2.7990  84.518  2.3830 81.936  1.7080 2.582405       2.931900  
1 1 1 1  21 2  o 55.307  1.6541 30.492  1.5433  30.347  1.7585  30.978  3.2193  55.058  1.5970 55.557  2.8973 -0.4990578     3.308271  
1 1 1 1  21 3  o 48.700  1.7921 23.836  1.7321  23.717  2.6132  23.929  2.3131  48.577  2.6897 48.822  2.3690 -0.2442513     3.584235  
1 1 1 1  21 4  o 77.027  1.6228 57.022  2.0429  55.283  2.2851  63.946  4.5592  74.296  1.5378 79.758  2.8582 -5.462425      3.245607  
1 1 1 1  21 5  o 36.140  1.2168 13.139  0.8766  12.596  1.2763  13.625  1.2061  35.425  1.8014 36.855  1.6363 -1.430420      2.433588  
1 1 1 1  21 6  o 40.515  1.1201 16.371  0.9027  17.725  1.3659  15.322  1.2028  41.984  1.6267 39.046  1.5402 2.938408       2.240173  
1 1 1 1  21 7  o 20.751  2.1727 4.3743  0.8589  5.9692  1.3246  3.2173  1.1282  24.144  2.7431 17.357  3.3702 6.786777       4.345446  
1 1 1 1  21 8  o 13.290  3.0569 1.9337  0.9125  2.4679  1.4779  1.6047  1.1600  14.497  4.5707 12.082  4.0605 2.414481       6.113828  
1 1 1 1  22 0  o 58.634  2.5722 34.636  3.0039  34.636  3.0039  34.636  3.0039  58.634  2.5722 58.634  2.5722 -0.000000      0.000000  
1 1 1 1  22 1  o 34.655  1.8740 11.677  1.2105  13.113  2.2001  11.054  1.4497  36.111  3.0463 33.199  2.1834 2.911621       3.747916  
1 1 1 1  22 2  o 63.964  1.0918 40.584  1.3795  38.560  1.7958  43.498  2.1546  62.046  1.4471 65.883  1.6352 -3.837753      2.183570  
1 1 1 1  22 3  o 62.462  1.5645 42.827  1.7116  48.251  2.0660  30.962  3.0558  69.414  1.4882 55.510  2.7525 13.90400       3.129068  
1 1 1 1  22 4  o 99.763  2.0465 100.412 4.0516  99.489  5.3923  101.609 6.1397  99.298  2.7152 100.229 3.0629 -0.9306717     4.093098  
1 1 1 1  22 5  o 52.072  1.0029 27.408  1.0287  25.947  1.5747  28.496  1.3587  50.835  1.5488 53.308  1.2744 -2.472878      2.005714  
1 1 1 1  22 6  f 8.6115  2.5766 -0.0644 0.7920  0.6041  1.1555  -0.6569 1.0878  9.9013  3.9263 7.3217  3.3375 2.579567       5.153167  
1 1 1 1  22 7  o 9.7139  2.9802 0.0655  1.0257  0.1437  1.2581  -0.0895 1.7714  9.1455  3.8996 10.282  4.5076 -1.136810      5.960371  
1 1 1 1  22 8  o 8.7891  2.6774 0.0540  0.8502  0.7656  1.3469  -0.4174 1.0962  10.166  4.1605 7.4125  3.3712 2.753278       5.354878  
1 1 1 1  23 0  o 50.873  3.0037 26.227  3.0340  26.227  3.0340  26.227  3.0340  50.873  3.0037 50.873  3.0037 -0.000000      0.000000  
1 1 1 1  23 1  o 127.264 2.0248 154.384 4.7966  185.895 8.8551  141.299 5.7062  135.880 3.2584 118.648 2.4047 17.23135       4.049657  
1 1 1 1  23 2  o 24.899  2.8953 6.6558  1.3060  5.5900  2.2063  7.2307  1.6203  23.000  4.9387 26.797  3.0232 -3.797729      5.790519  
1 1 1 1  23 3  o 55.307  1.3872 30.056  1.3546  29.323  1.5714  32.176  2.6725  54.081  1.4528 56.533  2.3637 -2.451061      2.774487  
1 1 1 1  23 4  o 55.975  1.5610 31.735  1.4488  31.888  1.6435  31.199  3.0682  56.387  1.4574 55.564  2.7610 0.8230515      3.121976  
1 1 1 1  23 5  o 31.071  1.6878 8.9157  0.9817  7.5259  1.1653  12.315  1.8224  27.302  2.1341 34.841  2.6153 -7.539127      3.375504  
1 1 1 1  23 6  o 8.9163  2.6214 0.2611  0.7745  -0.0993 1.2024  0.5167  1.0125  8.6122  3.7447 9.2203  3.6694 -0.6081009     5.242875  
1 1 1 1  23 7  o 18.254  2.8911 3.9556  0.9974  4.2818  1.2153  3.2828  1.7456  20.042  3.0319 16.466  4.9235 3.576101       5.782179  
1 1 1 1  24 0  o 48.206  2.7963 23.581  2.6771  23.581  2.6771  23.581  2.6771  48.206  2.7963 48.206  2.7963 -0.000000      0.000000  
1 1 1 1  24 1  o 15.849  3.8113 2.5055  1.4105  1.2848  2.7011  2.9632  1.6539  14.946  5.9779 16.752  4.7296 -1.806244      7.622673  
1 1 1 1  24 2  o 64.301  1.5101 41.466  1.8268  41.828  3.1836  41.288  2.2306  64.455  2.4696 64.148  1.7386 0.3070450      3.020233  
1 1 1 1  24 3  o 74.785  1.2466 55.904  1.8058  55.063  2.2771  57.329  2.9641  74.072  1.5371 75.497  1.9630 -1.424561      2.493225  
1 1 1 1  24 4  o 12.071  4.0231 1.4386  1.1388  1.4386  1.1388  ?       ?       12.071  4.0231 ?       ?      ?              ?         
1 1 1 1  24 5  o 8.6759  2.7906 -0.5415 0.9618  -0.2714 1.1161  -1.3204 1.8956  8.0229  3.5439 9.3289  4.3116 -1.306020      5.581162  
1 1 1 1  24 6  o 21.259  1.8424 4.7481  0.7675  4.2879  1.1728  5.0929  1.0151  20.258  2.8946 22.260  2.2801 -2.001907      3.684741  
1 1 1 1  24 7  o 8.1608  2.5233 -0.0649 0.7820  0.4233  1.1986  -0.4267 1.0318  9.1577  3.8510 7.1640  3.2616 1.993665       5.046598  
1 1 1 1  25 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 1  25 1  o 51.379  1.5757 26.904  1.4995  25.763  2.6545  27.439  1.8172  50.495  2.6285 52.263  1.7385 -1.768196      3.151409  
1 1 1 1  25 2  o 44.694  1.6889 21.011  1.3970  17.934  2.3927  22.603  1.7208  42.004  2.8482 47.384  1.8158 -5.380280      3.377761  
1 1 1 1  25 3  o 46.401  1.2984 21.610  1.1257  21.476  1.3652  21.894  1.9896  46.236  1.4764 46.567  2.1363 -0.3312073     2.596766  
1 1 1 1  25 4  o 14.473  3.2688 2.4177  1.0694  2.9486  1.1825  0.0335  2.5060  16.513  3.6764 12.432  5.4059 4.081110       6.537534  
1 1 1 1  25 5  o 35.695  1.5935 12.656  1.0221  12.192  1.1961  13.913  1.9677  34.683  1.7244 36.706  2.6803 -2.022804      3.187062  
1 1 1 1  25 6  o 8.6620  2.5229 0.3784  0.7177  -0.0697 1.1195  0.6910  0.9350  8.1384  3.5755 9.1856  3.5603 -1.047225      5.045846  
1 1 1 1  26 0  o 39.256  3.2597 15.894  2.5251  15.894  2.5251  15.894  2.5251  39.256  3.2597 39.256  3.2597 -0.000000      0.000000  
1 1 1 1  26 1  o 62.211  1.4950 39.588  1.7655  37.367  2.9673  40.805  2.1967  60.744  2.4424 63.678  1.7249 -2.933243      2.990093  
1 1 1 1  26 2  o 43.697  1.7276 19.718  1.4481  18.165  2.3602  20.655  1.8339  42.190  2.7971 45.204  2.0285 -3.014385      3.455222  
1 1 1 1  26 3  o 32.937  1.5874 10.740  0.9599  10.334  1.1396  11.731  1.7811  31.988  1.7813 33.886  2.6280 -1.898323      3.174790  
1 1 1 1  26 4  o 36.931  1.6790 13.720  1.0770  13.458  1.2414  14.519  2.1656  36.450  1.7029 37.412  2.8943 -0.9626427     3.358062  
1 1 1 1  26 5  o 8.8902  2.8345 -0.4373 0.9313  -0.7141 1.0828  0.3491  1.8251  7.0391  3.2554 10.741  4.6412 -3.702135      5.669044  
1 1 1 1  26 6  o 10.536  3.0004 0.9834  0.9410  1.1053  1.1400  0.7227  1.6668  10.460  3.9632 10.612  4.5058 -0.1520138     6.000753  
1 1 1 1  27 0  o 39.791  3.2185 16.394  2.5287  16.394  2.5287  16.394  2.5287  39.791  3.2185 39.791  3.2185 -0.000000      0.000000  
1 1 1 1  27 1  o 27.107  2.4298 7.5983  1.2480  7.6815  2.1381  7.5553  1.5370  27.064  3.9501 27.149  2.8307 -0.8525276E-01 4.859659  
1 1 1 1  27 2  o 49.132  1.5775 24.594  1.4922  24.544  2.4660  24.624  1.8743  48.971  2.5179 49.294  1.9011 -0.3229675     3.154999  
1 1 1 1  27 3  o 32.187  1.5777 10.352  0.9571  9.8799  1.1608  11.356  1.6914  31.179  1.8616 33.195  2.5477 -2.016140      3.155319  
1 1 1 1  27 4  o 29.451  1.9878 9.0886  1.0115  9.0171  1.1683  9.3025  2.0215  29.620  1.9722 29.281  3.4519 0.3395634      3.975522  
1 1 1 1  27 5  o 11.433  3.0100 1.4322  0.9062  1.7125  1.0483  0.6036  1.8023  12.124  3.8523 10.741  4.6262 1.383379       6.020097  
1 1 1 1  28 0  f 8.7997  5.6780 0.4047  2.2462  0.4047  2.2462  0.4047  2.2462  8.7997  5.6780 8.7997  5.6780 -0.000000      0.000000  
1 1 1 1  28 1  o 13.143  3.4539 1.6576  1.2941  -0.6137 2.4927  2.4956  1.5141  11.383  5.1429 14.903  4.6119 -3.520211      6.907877  
1 1 1 1  28 2  o 28.594  2.2214 8.8014  1.1889  8.3114  2.0404  9.0533  1.4630  27.666  3.6876 29.522  2.4778 -1.856106      4.442717  
1 1 1 1  28 3  o 35.476  1.4333 12.783  0.9690  12.363  1.1928  13.598  1.6619  34.782  1.7146 36.170  2.2973 -1.388294      2.866623  
1 1 1 1  28 4  o 8.7318  2.8233 -0.2782 0.9624  -0.1965 1.0997  -0.5455 1.9890  7.7439  3.4604 9.7197  4.4620 -1.975809      5.646575  
1 1 1 1  29 0  o 28.665  4.1114 8.9991  2.2821  8.9991  2.2821  8.9991  2.2821  28.665  4.1114 28.665  4.1114 -0.000000      0.000000  
1 1 1 1  29 1  o 15.504  3.4160 3.1373  1.2737  1.0206  2.4369  3.9328  1.4940  12.665  5.4147 18.343  4.1663 -5.678289      6.832018  
1 1 1 1  29 2  f 10.136  3.1235 0.2759  1.1296  0.5341  1.9481  0.1450  1.3865  11.052  4.7855 9.2205  4.0154 1.831701       6.246934  
1 1 1 1  29 3  o 35.161  1.4005 12.532  0.9508  11.645  1.1815  14.162  1.6017  33.588  1.7588 36.734  2.1801 -3.146130      2.801086  
1 1 1 1  30 0  o 28.086  4.2407 8.9280  2.2704  8.9280  2.2704  8.9280  2.2704  28.086  4.2407 28.086  4.2407 -0.000000      0.000000  
1 1 1 1  30 1  o 8.5712  2.8222 -0.8158 1.1692  -1.4203 1.9153  -0.4567 1.4762  8.6508  4.1037 8.4916  3.8755 0.1592216      5.644464  
1 1 1 2  1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  1  1  o 186.423 2.4486 349.449 8.6136  344.896 14.844  351.761 10.576  185.434 4.0026 187.413 2.8216 -1.978287      4.897202  
1 1 1 2  1  2  o 196.424 2.1238 386.200 8.3434  387.500 11.801  384.901 11.797  196.755 2.9990 196.094 3.0081 0.6615753      4.247655  
1 1 1 2  1  3  o 231.571 2.1612 538.251 9.3963  531.914 16.364  541.367 11.477  230.523 3.5494 232.620 2.4668 -2.096512      4.322460  
1 1 1 2  1  4  o 124.788 0.9444 155.753 2.3570  156.931 3.3316  154.573 3.3350  125.260 1.3299 124.315 1.3414 0.9448090      1.888865  
1 1 1 2  1  5  o 77.504  0.6198 60.086  0.9605  58.654  1.3563  61.528  1.3604  76.577  0.8856 78.431  0.8673 -1.854073      1.239518  
1 1 1 2  1  6  o 103.298 0.8252 106.805 1.7041  103.456 2.4141  110.130 2.4057  101.683 1.1871 104.913 1.1465 -3.230675      1.650357  
1 1 1 2  1  7  o 85.732  0.7825 73.590  1.3406  71.198  1.9134  75.895  1.8788  84.362  1.1340 87.102  1.0785 -2.739655      1.565005  
1 1 1 2  1  8  o 203.572 1.6150 415.274 6.5718  398.407 9.2732  432.292 9.3149  199.412 2.3251 207.733 2.2420 -8.321045      3.230017  
1 1 1 2  1  9  o 58.182  0.8916 33.916  1.0348  33.539  1.5147  34.246  1.4171  57.876  1.3086 58.488  1.2115 -0.6122208     1.783258  
1 1 1 2  1  10 o 60.979  1.0260 37.177  1.2477  38.532  1.8475  36.040  1.6919  61.994  1.4901 59.963  1.4108 2.030670       2.051960  
1 1 1 2  1  11 f 20.494  2.5399 4.4455  1.0173  4.6804  1.4256  4.2018  1.4522  21.247  3.3549 19.741  3.8144 1.505888       5.079881  
1 1 1 2  1  12 o 12.577  3.6045 1.4824  1.1663  2.0562  2.7673  1.3585  1.2861  13.854  5.8400 11.300  4.2267 2.554323       7.209073  
1 1 1 2  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  2  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  2  2  f 155.049 1.5235 239.932 4.6272  243.377 7.3494  237.670 5.9558  155.962 2.3562 154.137 1.9320 1.825241       3.046985  
1 1 1 2  2  3  o 126.186 1.1112 159.400 2.7999  169.948 3.9658  148.916 3.9537  130.353 1.5212 122.019 1.6201 8.333519       2.222329  
1 1 1 2  2  4  o 373.021 3.0514 1395.05 22.525  1388.38 34.404  1400.05 29.799  372.185 4.6218 373.856 3.9854 -1.670502      6.102856  
1 1 1 2  2  5  o 91.642  0.7771 84.355  1.4091  81.536  2.1356  86.528  1.8751  90.278  1.1828 93.006  1.0081 -2.727943      1.554107  
1 1 1 2  2  6  o 66.643  0.6582 44.600  0.8708  42.885  1.2989  46.000  1.1736  65.472  0.9919 67.813  0.8654 -2.340240      1.316348  
1 1 1 2  2  7  o 41.535  0.8849 17.205  0.7279  17.646  1.1161  16.878  0.9602  41.996  1.3289 41.074  1.1689 0.9217300      1.769806  
1 1 1 2  2  8  o 130.115 1.1602 168.790 2.9857  173.909 4.6079  165.086 3.9199  131.800 1.7481 128.431 1.5261 3.369400       2.320495  
1 1 1 2  2  9  o 23.333  2.1693 5.4959  1.0085  5.3228  1.4782  5.6465  1.3795  22.980  3.2161 23.686  2.9121 -0.7052174     4.338648  
1 1 1 2  2  10 o 27.921  1.9658 7.8647  1.0823  7.8945  1.6782  7.8435  1.4161  27.945  3.0027 27.898  2.5381 0.4743958E-01  3.931678  
1 1 1 2  2  11 o 22.784  2.6665 5.6418  1.1117  5.1202  1.8723  5.9258  1.3816  21.558  4.4904 24.010  2.8771 -2.451763      5.333083  
1 1 1 2  2  12 o 15.768  3.1972 3.0831  1.0495  3.3044  1.6259  2.9250  1.3740  16.113  4.7355 15.423  4.2969 0.6900826      6.394397  
1 1 1 2  3  0  o 163.337 2.5337 267.133 8.2726  267.133 8.2726  267.133 8.2726  163.337 2.5337 163.337 2.5337 -0.000000      0.000000  
1 1 1 2  3  1  o 193.731 2.5908 366.904 9.4488  402.774 16.769  350.219 11.437  200.445 4.1831 187.018 3.0578 13.42680       5.181509  
1 1 1 2  3  2  o 229.436 2.2267 523.148 10.026  545.797 15.936  508.311 12.898  233.498 3.4125 225.373 2.8615 8.125504       4.453496  
1 1 1 2  3  3  o 209.369 1.8303 438.664 7.6609  453.921 10.853  423.511 10.816  212.999 2.5476 205.738 2.6285 7.261826       3.660512  
1 1 1 2  3  4  o 112.814 0.9980 127.326 2.2489  135.620 3.2005  119.237 3.1608  116.444 1.3743 109.183 1.4475 7.261070       1.995936  
1 1 1 2  3  5  f 68.942  0.6190 47.259  0.8451  49.493  1.3012  45.629  1.1115  70.342  0.9249 67.542  0.8228 2.799706       1.237945  
1 1 1 2  3  6  o 182.534 1.5495 335.859 5.5537  322.903 8.6341  345.002 7.2532  179.475 2.4054 185.592 1.9541 -6.117157      3.099084  
1 1 1 2  3  7  o 48.828  0.8410 23.751  0.8166  24.760  1.2323  22.961  1.0903  49.748  1.2386 47.908  1.1379 1.840092       1.681924  
1 1 1 2  3  8  f 95.467  0.9433 91.236  1.7682  91.036  2.7776  91.372  2.2927  95.372  1.4562 95.561  1.1996 -0.1887970     1.886666  
1 1 1 2  3  9  o 19.329  2.5417 3.8804  0.9374  3.6740  1.4842  4.0173  1.2091  18.686  4.0839 19.971  3.0270 -1.285612      5.083421  
1 1 1 2  3  10 o 17.398  3.0216 3.3367  1.0429  2.5009  1.6702  3.8708  1.3352  15.583  4.8481 19.213  3.6076 -3.629392      6.043112  
1 1 1 2  3  11 o 20.462  2.9078 4.5593  1.1411  4.7078  1.7325  4.4456  1.5165  20.673  4.3296 20.250  3.8828 0.4228172      5.815648  
1 1 1 2  3  12 o 9.8802  2.9829 0.1264  1.0376  1.4987  1.7118  -0.6705 1.3045  12.028  4.7761 7.7323  3.5749 4.295666       5.965827  
1 1 1 2  4  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  4  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  4  2  o 338.436 3.6566 1147.73 24.748  1129.27 34.741  1166.74 35.264  335.673 5.1748 341.198 5.1676 -5.525635      7.313207  
1 1 1 2  4  3  o 54.234  0.5229 29.414  0.5670  30.526  0.8056  28.324  0.7981  55.249  0.7291 53.219  0.7498 2.030098       1.045860  
1 1 1 2  4  4  o 146.447 1.2794 214.550 3.7472  214.811 5.2907  214.288 5.3079  146.536 1.8053 146.358 1.8133 0.1787415      2.558737  
1 1 1 2  4  5  o 98.626  0.8799 97.325  1.7355  96.107  2.4555  98.541  2.4532  98.009  1.2527 99.243  1.2360 -1.234009      1.759771  
1 1 1 2  4  6  o 53.633  0.6994 28.876  0.7477  26.940  1.0775  30.674  1.0383  51.892  1.0382 55.374  0.9375 -3.482250      1.398848  
1 1 1 2  4  7  o 91.417  0.9006 84.022  1.6309  80.344  2.4529  86.937  2.1834  89.612  1.3686 93.223  1.1711 -3.610741      1.801261  
1 1 1 2  4  8  f 139.919 1.2510 197.179 3.4461  189.223 5.3079  202.975 4.5308  137.447 1.9309 142.391 1.5910 -4.943741      2.501902  
1 1 1 2  4  9  o 68.055  1.0038 46.667  1.3407  44.868  2.0875  47.930  1.7492  66.921  1.5597 69.189  1.2641 -2.268433      2.007627  
1 1 1 2  4  10 o 69.151  1.0385 48.042  1.4128  47.575  2.2004  48.369  1.8429  68.844  1.5981 69.458  1.3266 -0.6132736     2.076974  
1 1 1 2  4  11 o 30.487  1.9124 9.5636  1.1561  9.5626  1.7513  9.5644  1.5392  30.429  2.8777 30.545  2.5196 -0.1163368     3.824850  
1 1 1 2  4  12 o 9.6869  3.0416 0.0084  1.1220  0.7171  1.9053  -0.3678 1.3883  11.011  4.7498 8.3625  3.8008 2.648868       6.083269  
1 1 1 2  5  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  5  1  o 317.986 7.4607 0.0000  0.0000  ?       ?       1016.54 47.448  ?       ?      317.986 7.4607 ?              ?         
1 1 1 2  5  2  o 185.731 1.6247 345.148 6.0308  328.118 8.4876  362.512 8.5706  181.102 2.3433 190.360 2.2511 -9.258087      3.249429  
1 1 1 2  5  3  o 109.421 0.9629 119.856 2.1043  127.204 2.9773  112.523 2.9744  112.775 1.3200 106.066 1.4021 6.708282       1.925746  
1 1 1 2  5  4  o 217.587 1.8927 473.945 8.2363  473.521 11.666  474.367 11.630  217.489 2.6820 217.684 2.6712 -0.1952667     3.785311  
1 1 1 2  5  5  o 30.939  0.6512 9.5738  0.4013  8.4608  0.5590  10.758  0.5766  29.083  0.9610 32.795  0.8791 -3.712400      1.302444  
1 1 1 2  5  6  o 72.350  0.7775 52.369  1.1250  52.514  1.5874  52.223  1.5947  72.450  1.0955 72.249  1.1036 0.2006531      1.555016  
1 1 1 2  5  7  o 116.974 1.0640 137.255 2.4496  134.902 3.8029  138.923 3.2026  116.109 1.6377 117.839 1.3589 -1.730042      2.128016  
1 1 1 2  5  8  o 54.883  0.9917 29.786  1.0738  32.282  1.6880  28.089  1.3916  56.788  1.4862 52.978  1.3134 3.810120       1.983417  
1 1 1 2  5  9  o 58.825  1.0606 34.097  1.2193  37.223  1.9794  32.186  1.5477  60.954  1.6237 56.696  1.3650 4.258625       2.121198  
1 1 1 2  5  10 o 33.029  1.7613 10.811  1.1497  12.493  1.8030  9.6575  1.4926  35.141  2.5654 30.917  2.4139 4.223845       3.522518  
1 1 1 2  5  11 o 31.969  1.7467 10.540  1.1105  11.568  1.5510  9.4587  1.5906  33.628  2.3062 30.309  2.6240 3.319565       3.493369  
1 1 1 2  5  12 o 16.424  3.0141 3.3719  1.0492  4.5620  1.4740  2.1494  1.4939  19.618  3.8951 13.230  4.6007 6.388483       6.028161  
1 1 1 2  6  0  o 58.156  0.8632 34.349  0.9109  35.047  1.0876  32.709  1.6674  59.178  0.9194 57.133  1.4613 -0.000000      0.000000  
1 1 1 2  6  1  o 95.192  1.2320 88.893  2.2632  84.361  2.8170  97.141  3.8007  91.840  1.5337 98.545  1.9284 -6.705383      2.463907  
1 1 1 2  6  2  o 196.763 2.1115 387.422 8.3075  398.183 11.789  376.807 11.709  199.479 2.9549 194.048 3.0170 5.430954       4.223007  
1 1 1 2  6  3  o 48.663  0.4990 23.707  0.4846  25.541  0.6874  21.894  0.6834  50.536  0.6801 46.790  0.7302 3.746597       0.9979143 
1 1 1 2  6  4  o 69.014  0.6472 47.652  0.8931  48.844  1.2598  46.448  1.2662  69.882  0.9014 68.146  0.9290 1.735909       1.294461  
1 1 1 2  6  5  o 33.202  0.6211 10.987  0.4107  11.437  0.6146  10.624  0.5520  33.814  0.9087 32.590  0.8469 1.223610       1.242212  
1 1 1 2  6  6  o 40.209  0.7550 16.167  0.6064  16.037  0.8357  16.311  0.8813  40.039  1.0437 40.379  1.0912 -0.3405762     1.509966  
1 1 1 2  6  7  o 108.130 1.0450 116.981 2.2597  116.979 3.1743  116.982 3.2175  108.129 1.4678 108.130 1.4878 -0.6027222E-03 2.089985  
1 1 1 2  6  8  o 109.283 1.0275 119.486 2.2111  119.955 3.4455  119.157 2.8831  109.455 1.5739 109.111 1.3212 0.3441544      2.054936  
1 1 1 2  6  9  o 85.337  1.0133 73.032  1.7123  72.120  2.6032  73.727  2.2733  84.859  1.5338 85.816  1.3245 -0.9563828     2.026582  
1 1 1 2  6  10 o 44.003  1.4464 19.380  1.2424  20.199  2.0048  18.869  1.5830  44.715  2.2417 43.291  1.8283 1.423611       2.892741  
1 1 1 2  6  11 o 24.969  2.1902 6.4877  1.0893  6.7153  1.6252  6.3020  1.4679  25.327  3.2084 24.610  2.9823 0.7167225      4.380353  
1 1 1 2  7  0  o 209.563 3.4665 440.240 14.510  435.142 20.386  445.474 20.658  208.332 4.8988 210.794 4.9059 -0.000000      0.000000  
1 1 1 2  7  1  o 119.709 1.9144 143.415 4.5640  143.016 6.7692  143.747 6.1798  119.553 2.8310 119.865 2.5778 -0.3115540     3.828839  
1 1 1 2  7  2  o 146.795 1.5816 215.491 4.6424  209.453 6.4927  221.807 6.6405  144.692 2.2436 148.898 2.2299 -4.206543      3.163267  
1 1 1 2  7  3  o 224.866 1.9528 506.016 8.7818  510.469 12.494  501.668 12.346  225.844 2.7660 223.889 2.7573 1.954620       3.905524  
1 1 1 2  7  4  o 124.675 1.0909 155.547 2.7202  156.042 3.8529  155.056 3.8411  124.873 1.5427 124.478 1.5429 0.3952026      2.181863  
1 1 1 2  7  5  o 87.757  0.8261 77.066  1.4488  76.793  2.0877  77.319  2.0122  87.606  1.1915 87.908  1.1445 -0.3018265     1.652130  
1 1 1 2  7  6  o 106.381 1.0114 113.201 2.1514  111.553 3.0024  114.941 3.0843  105.585 1.4218 107.176 1.4389 -1.590797      2.022849  
1 1 1 2  7  7  f 73.852  0.8229 54.548  1.2153  53.499  1.7064  55.629  1.7314  73.131  1.1666 74.573  1.1609 -1.441483      1.645821  
1 1 1 2  7  8  o 95.766  1.0622 91.831  2.0341  93.030  2.8665  90.615  2.8870  96.397  1.4868 95.134  1.5173 1.262047       2.124378  
1 1 1 2  7  9  o 48.797  1.2854 23.729  1.2503  25.504  1.8645  22.280  1.6853  50.443  1.8481 47.151  1.7872 3.292660       2.570879  
1 1 1 2  7  10 o 29.152  2.0625 8.2521  1.1739  10.764  1.9267  6.7693  1.4804  32.509  2.9634 25.795  2.8695 6.713997       4.125012  
1 1 1 2  7  11 o 29.893  1.9349 9.2499  1.1461  11.026  1.6695  7.6667  1.5762  32.670  2.5550 27.116  2.9065 5.554775       3.869854  
1 1 1 2  8  0  o 319.530 5.3348 1024.87 34.049  1011.33 47.860  1038.74 48.450  317.389 7.5491 321.671 7.5401 -0.000000      0.000000  
1 1 1 2  8  1  o 371.259 8.6908 1387.28 64.531  1387.28 64.531  ?       ?       371.259 8.6908 ?       ?      ?              ?         
1 1 1 2  8  2  o 202.610 2.7207 413.967 10.533  401.582 17.604  420.872 13.145  200.183 4.3970 205.036 3.2056 -4.853226      5.441459  
1 1 1 2  8  3  o 60.184  0.5745 36.218  0.6903  39.106  0.9869  33.452  0.9659  62.533  0.7891 57.835  0.8350 4.697769       1.148929  
1 1 1 2  8  4  o 68.615  0.6422 47.092  0.8812  46.759  1.2454  47.426  1.2470  68.372  0.9108 68.857  0.9055 -0.4856415     1.284321  
1 1 1 2  8  5  o 121.837 1.1165 148.576 2.7204  150.965 3.8766  146.258 3.8186  122.802 1.5784 120.873 1.5796 1.929726       2.233042  
1 1 1 2  8  6  f 123.184 1.1363 151.864 2.7995  152.168 3.9498  151.558 3.9685  123.308 1.6016 123.059 1.6124 0.2482529      2.272662  
1 1 1 2  8  7  o 119.677 1.1520 143.320 2.7572  143.163 3.8906  143.478 3.9081  119.611 1.6264 119.742 1.6319 -0.1313782     2.303921  
1 1 1 2  8  8  o 46.710  1.3115 21.734  1.2160  20.938  1.6111  22.787  1.8536  45.726  1.7617 47.694  1.9432 -1.968800      2.622917  
1 1 1 2  8  9  o 21.833  2.7383 5.0726  1.1318  4.1607  1.7445  5.7355  1.4874  19.826  4.5013 23.840  3.1195 -4.013769      5.476522  
1 1 1 2  8  10 o 34.185  1.7061 11.830  1.1565  11.825  1.7528  11.834  1.5391  34.151  2.5662 34.219  2.2489 -0.6757355E-01 3.412138  
1 1 1 2  8  11 o 29.525  1.8950 9.2019  1.1040  8.2761  1.6437  9.9627  1.4900  28.034  2.9316 31.016  2.4020 -2.982174      3.790023  
1 1 1 2  9  0  o 250.372 4.0634 629.323 20.309  613.395 29.015  644.622 28.437  247.240 5.8751 253.503 5.6149 -0.000000      0.000000  
1 1 1 2  9  1  o 106.748 1.5591 118.695 3.0809  100.968 5.2802  127.845 3.7937  100.445 2.6284 113.051 1.6779 -12.60644      3.118273  
1 1 1 2  9  2  o 132.161 1.7640 173.994 4.4241  177.268 7.5976  172.314 5.4419  133.084 2.8544 131.238 2.0733 1.845810       3.527934  
1 1 1 2  9  3  o 108.312 1.0885 118.952 2.2982  109.825 3.6067  125.190 2.9819  104.760 1.7214 111.865 1.3328 -7.104362      2.177076  
1 1 1 2  9  4  o 65.582  0.6292 43.020  0.8252  43.124  1.1782  42.919  1.1560  65.660  0.8972 65.504  0.8824 0.1555939      1.258400  
1 1 1 2  9  5  o 109.305 1.0157 119.510 2.2197  116.288 3.0965  122.915 3.1835  107.791 1.4364 110.820 1.4364 -3.028564      2.031318  
1 1 1 2  9  6  f 48.167  0.8742 23.176  0.8415  24.252  1.2183  22.194  1.1636  49.234  1.2372 47.099  1.2353 2.135185       1.748323  
1 1 1 2  9  7  o 130.887 1.2400 171.462 3.2458  168.456 4.5754  174.508 4.6051  129.731 1.7634 132.042 1.7438 -2.311127      2.480020  
1 1 1 2  9  8  o 71.870  2.0973 51.144  2.8436  49.771  3.4630  53.985  4.9825  70.454  2.4577 73.286  3.3993 -2.832230      4.194687  
1 1 1 2  9  9  o 57.686  1.2253 33.417  1.4128  34.292  1.9839  32.517  2.0124  58.456  1.6969 56.915  1.7679 1.541466       2.450509  
1 1 1 2  9  10 o 38.518  1.4663 14.982  1.1268  15.097  1.6556  14.883  1.5379  38.642  2.1423 38.393  2.0028 0.2484741      2.932634  
1 1 1 2  9  11 o 20.640  2.8753 4.8663  1.1517  4.4857  1.7398  5.1631  1.5365  19.491  4.5428 21.788  3.5260 -2.297073      5.750568  
1 1 1 2  10 0  o 7.6277  2.1454 0.7873  0.3572  0.4064  0.4966  1.1956  0.5141  5.4576  3.0600 9.7979  3.0080 -0.000000      0.000000  
1 1 1 2  10 1  o 60.010  1.0503 36.055  1.2591  37.832  1.7747  34.254  1.7867  61.501  1.4428 58.520  1.5266 2.981655       2.100543  
1 1 1 2  10 2  f 27.409  0.8375 7.8562  0.4178  6.6577  0.7374  8.4229  0.5071  25.798  1.4291 29.021  0.8737 -3.222246      1.674998  
1 1 1 2  10 3  o 174.106 2.2714 301.202 7.4543  312.707 13.034  295.609 9.0872  176.465 3.6930 171.748 2.6455 4.716995       4.542769  
1 1 1 2  10 4  o 126.967 1.3021 162.618 3.2128  156.201 5.1437  166.722 4.1139  124.877 2.0595 129.057 1.5938 -4.179955      2.604211  
1 1 1 2  10 5  o 100.300 1.0673 100.209 2.1048  103.209 3.3160  98.185  2.7239  101.545 1.6328 99.056  1.3749 2.488846       2.134553  
1 1 1 2  10 6  o 138.658 1.2905 192.416 3.5787  190.386 5.0436  194.475 5.0786  137.921 1.8284 139.394 1.8217 -1.473434      2.581023  
1 1 1 2  10 7  o 88.968  0.9508 79.212  1.6917  79.681  2.3857  78.738  2.3993  89.233  1.3368 88.703  1.3525 0.5300293      1.901608  
1 1 1 2  10 8  o 66.192  1.0737 43.870  1.4201  41.380  1.9899  46.455  2.0272  64.275  1.5479 68.108  1.4882 -3.832298      2.147306  
1 1 1 2  10 9  o 61.558  1.4631 38.227  1.7507  38.731  2.2355  37.428  2.8152  62.121  1.7993 60.995  2.3077 1.125683       2.926274  
1 1 1 2  10 10 o 17.949  3.1439 3.6230  1.1324  4.2330  1.5116  2.8427  1.7096  19.778  3.9613 16.120  4.8830 3.658070       6.287740  
1 1 1 2  10 11 o 13.970  3.3379 1.5896  1.1556  4.1814  2.0188  0.3264  1.4094  18.264  5.2476 9.6748  4.1265 8.589609       6.675718  
1 1 1 2  11 0  o 22.493  0.9553 5.1089  0.4261  4.8266  0.5925  5.4114  0.6134  21.841  1.3674 23.146  1.3343 -0.000000      0.000000  
1 1 1 2  11 1  o 51.999  0.9466 0.0000  0.0000  ?       ?       27.044  0.9845  ?       ?      51.999  0.9466 ?              ?         
1 1 1 2  11 2  o 70.795  1.0086 50.162  1.3427  50.111  2.3374  50.187  1.6404  70.761  1.6516 70.829  1.1580 -0.6761932E-01 2.017143  
1 1 1 2  11 3  o 117.643 1.2701 138.411 2.9863  131.676 4.1563  145.597 4.2935  114.687 1.8120 120.600 1.7801 -5.912407      2.540104  
1 1 1 2  11 4  o 26.924  0.8202 7.3440  0.4156  6.9808  0.7130  7.5308  0.5114  26.411  1.3499 27.437  0.9320 -1.026295      1.640359  
1 1 1 2  11 5  o 51.267  0.8070 26.270  0.8204  26.473  1.2466  26.115  1.0896  51.440  1.2117 51.094  1.0663 0.3464165      1.614086  
1 1 1 2  11 6  o 115.803 1.2515 134.204 2.8367  134.194 4.5004  134.211 3.6539  115.790 1.9434 115.815 1.5775 -0.2510834E-01 2.503010  
1 1 1 2  11 7  o 108.793 1.1927 118.398 2.5519  119.211 3.9967  117.839 3.3159  109.094 1.8317 108.492 1.5282 0.6026077      2.385496  
1 1 1 2  11 8  o 35.416  1.9011 12.737  1.3290  11.697  1.9984  13.561  1.7797  34.089  2.9311 36.744  2.4217 -2.654205      3.802121  
1 1 1 2  11 9  o 30.080  2.5437 8.8701  1.5009  10.965  2.4285  7.5752  1.9093  32.840  3.6974 27.320  3.4943 5.520018       5.087359  
1 1 1 2  11 10 o 30.940  2.4040 9.5856  1.4617  12.381  2.3127  7.7260  1.8862  34.589  3.3431 27.292  3.4556 7.296913       4.808046  
1 1 1 2  11 11 f 12.165  3.2798 1.5140  1.0957  1.7499  1.7082  1.3490  1.4283  12.742  4.8443 11.588  4.4228 1.153097       6.559650  
1 1 1 2  12 0  o 38.321  0.8798 14.723  0.6700  14.860  0.9953  14.610  0.9060  38.478  1.2966 38.164  1.1895 -0.000000      0.000000  
1 1 1 2  12 1  o 117.251 1.9271 0.0000  0.0000  ?       ?       137.632 4.5190  ?       ?      117.251 1.9271 ?              ?         
1 1 1 2  12 2  o 25.310  0.9077 6.4639  0.4473  6.1606  0.7109  6.6627  0.5755  24.812  1.4326 25.807  1.1149 -0.9946575     1.815322  
1 1 1 2  12 3  o 91.060  1.3371 83.123  2.2773  82.787  4.0028  83.283  2.7691  90.901  2.2017 91.218  1.5178 -0.3174057     2.674203  
1 1 1 2  12 4  o 64.450  0.8008 41.713  1.0225  40.373  1.5431  42.763  1.3652  63.521  1.2147 65.380  1.0440 -1.858406      1.601690  
1 1 1 2  12 5  o 40.738  0.8725 16.626  0.7098  15.680  1.0087  17.554  0.9989  39.588  1.2740 41.888  1.1924 -2.299789      1.744986  
1 1 1 2  12 6  o 54.226  0.9331 29.405  1.0101  29.629  1.4766  29.207  1.3849  54.419  1.3567 54.033  1.2815 0.3866882      1.866284  
1 1 1 2  12 7  o 88.560  1.0719 78.009  1.8723  81.534  2.9272  75.568  2.4358  90.235  1.6220 86.886  1.4017 3.348862       2.143747  
1 1 1 2  12 8  o 73.671  1.1517 53.899  1.6588  56.533  2.6695  52.243  2.1172  75.112  1.7770 72.230  1.4656 2.882629       2.303386  
1 1 1 2  12 9  o 59.183  1.3668 35.617  1.5898  33.189  2.4392  37.410  2.0962  57.369  2.1259 60.996  1.7183 -3.627132      2.733523  
1 1 1 2  12 10 o 26.018  2.8092 7.5363  1.3581  6.0211  2.1039  8.6188  1.7783  23.214  4.6957 28.822  3.0850 -5.607874      5.618399  
1 1 1 2  12 11 o 11.984  3.3685 1.4617  1.2174  0.9462  1.9423  1.7954  1.5624  11.446  4.8620 12.521  4.6635 -1.074599      6.737005  
1 1 1 2  13 0  o 16.700  1.3780 2.8491  0.4579  2.5372  0.6342  3.1888  0.6618  15.858  1.9702 17.541  1.9270 -0.000000      0.000000  
1 1 1 2  13 1  o 178.662 2.8188 0.0000  0.0000  ?       ?       320.047 10.072  ?       ?      178.662 2.8188 ?              ?         
1 1 1 2  13 2  o 44.521  1.0821 20.113  0.9187  18.903  1.5288  20.798  1.1494  43.452  1.7592 45.591  1.2606 -2.138947      2.164214  
1 1 1 2  13 3  o 116.748 1.7055 137.315 3.7611  134.572 6.4566  138.724 4.6272  115.812 2.7875 117.684 1.9660 -1.871681      3.411074  
1 1 1 2  13 4  o 165.095 1.7074 272.765 5.5196  274.522 8.7604  271.608 7.1078  165.505 2.6466 164.685 2.1580 0.8203125      3.414867  
1 1 1 2  13 5  o 141.719 1.4588 200.963 4.0512  201.558 6.4105  200.567 5.2274  141.879 2.2591 141.560 1.8463 0.3189240      2.917650  
1 1 1 2  13 6  f 55.999  0.9345 31.446  1.0434  30.365  1.5209  32.406  1.4340  55.087  1.3805 56.911  1.2599 -1.823753      1.868968  
1 1 1 2  13 7  o 81.696  1.7837 68.493  2.7755  61.473  4.5669  72.605  3.4950  78.261  2.9178 85.131  2.0527 -6.870338      3.567482  
1 1 1 2  13 8  o 80.439  1.1027 64.452  1.7514  67.326  2.7274  62.435  2.2847  81.942  1.6642 78.936  1.4472 3.006577       2.205435  
1 1 1 2  13 9  o 42.920  1.7261 18.744  1.4711  17.735  2.1784  19.590  1.9947  41.816  2.6047 44.023  2.2655 -2.207050      3.452105  
1 1 1 2  13 10 o 12.946  3.5322 1.3196  1.2949  2.1742  2.0168  0.7202  1.6891  14.568  5.3173 11.325  4.6510 3.243735       7.064439  
1 1 1 2  13 11 o 18.381  3.4642 4.3648  1.2825  4.6161  2.0035  4.1903  1.6694  18.561  5.1943 18.202  4.5849 0.3583241      6.928384  
1 1 1 2  14 0  o 147.050 2.3430 217.058 6.8814  215.157 9.8150  218.896 9.6506  146.409 3.3558 147.692 3.2707 -0.000000      0.000000  
1 1 1 2  14 1  o 100.091 1.7465 0.0000  0.0000  ?       ?       100.304 3.4963  ?       ?      100.091 1.7465 ?              ?         
1 1 1 2  14 2  f 91.961  2.5153 84.799  4.6262  84.799  4.6262  ?       ?       91.961  2.5153 ?       ?      ?              ?         
1 1 1 2  14 3  o 77.654  1.2741 60.318  1.8106  60.504  3.3173  60.239  2.1609  77.721  2.1341 77.587  1.3926 0.1343613      2.548268  
1 1 1 2  14 4  o 66.270  1.1885 43.559  1.2678  44.629  2.8284  43.290  1.4183  66.757  2.1184 65.783  1.0780 0.9747086      2.376941  
1 1 1 2  14 5  o 137.366 1.4220 188.430 3.8178  190.963 6.1022  186.802 4.8938  138.109 2.2092 136.623 1.7910 1.485641       2.843988  
1 1 1 2  14 6  o 109.048 1.1900 119.374 2.5358  117.640 4.0267  120.514 3.2645  108.373 1.8578 109.722 1.4876 -1.348167      2.379997  
1 1 1 2  14 7  o 108.848 1.2189 118.510 2.6061  119.934 4.1017  117.546 3.3748  109.374 1.8751 108.323 1.5577 1.051201       2.437734  
1 1 1 2  14 8  f 9.2951  2.9705 -0.9137 1.1868  -0.6050 1.7140  -1.1979 1.6448  9.7729  4.3450 8.8174  4.0519 0.9554453      5.941071  
1 1 1 2  14 9  f 18.828  4.7917 3.4678  2.5147  -0.3333 4.3677  5.3525  3.0756  15.855  7.0061 21.801  6.5387 -5.946135      9.583365  
1 1 1 2  14 10 o 12.194  3.4664 1.1146  1.2848  1.7326  1.9913  0.6738  1.6818  13.369  5.1928 11.018  4.5934 2.351316       6.932877  
1 1 1 2  15 0  o 67.536  1.4062 45.774  1.8943  45.935  2.6307  45.602  2.7299  67.664  1.9475 67.408  2.0289 -0.000000      0.000000  
1 1 1 2  15 1  o 65.954  1.4678 0.0000  0.0000  ?       ?       43.538  1.9362  ?       ?      65.954  1.4678 ?              ?         
1 1 1 2  15 2  o 44.438  1.8361 19.771  1.6319  19.771  1.6319  ?       ?       44.438  1.8361 ?       ?      ?              ?         
1 1 1 2  15 3  o 82.659  1.3276 68.297  2.0321  68.670  3.6478  68.129  2.4469  82.806  2.2027 82.512  1.4827 0.2934418      2.655215  
1 1 1 2  15 4  o 157.259 2.2644 246.063 6.7605  253.897 11.633  242.068 8.3076  159.073 3.6563 155.445 2.6722 3.627853       4.528735  
1 1 1 2  15 5  o 52.345  0.8456 27.183  0.8792  29.291  1.3410  25.595  1.1644  54.109  1.2392 50.582  1.1510 3.527157       1.691252  
1 1 1 2  15 6  f 35.862  1.2121 12.850  0.8631  13.131  1.3077  12.632  1.1488  36.206  1.8059 35.518  1.6173 0.6877937      2.424245  
1 1 1 2  15 7  o 78.564  1.0974 62.899  1.6893  55.258  2.5645  68.755  2.2453  74.261  1.7267 82.867  1.3547 -8.606400      2.194728  
1 1 1 2  15 8  o 45.335  1.3201 20.673  1.1856  20.392  1.7985  20.889  1.5767  45.048  1.9962 45.621  1.7280 -0.5734634     2.640262  
1 1 1 2  15 9  o 24.830  2.8908 6.7476  1.3418  5.8866  2.1334  7.3111  1.7260  23.066  4.7849 26.594  3.2451 -3.527607      5.781572  
1 1 1 2  15 10 o 12.695  3.4273 1.6126  1.2475  0.7932  1.9512  2.1792  1.6225  11.607  4.8988 13.784  4.7945 -2.176794      6.854636  
1 1 1 2  16 0  f 6.3689  2.9854 -0.2102 0.9453  0.0619  1.1674  -0.7286 1.6112  6.3438  4.0933 6.3940  4.3469 -0.000000      0.000000  
1 1 1 2  16 1  o 25.622  1.7984 0.0000  0.0000  ?       ?       6.5717  0.9216  ?       ?      25.622  1.7984 ?              ?         
1 1 1 2  16 2  o 41.521  1.3690 17.311  1.1304  15.103  1.5912  19.561  1.6061  38.838  2.0486 44.205  1.8166 -5.367222      2.738020  
1 1 1 2  16 3  o 134.032 1.8770 179.862 4.7978  180.491 8.1223  179.525 5.9459  134.171 3.0268 133.893 2.2204 0.2782440      3.753933  
1 1 1 2  16 4  o 259.701 3.4786 664.779 15.951  707.575 31.419  649.919 18.515  264.875 5.9309 254.527 3.6371 10.34834       6.957297  
1 1 1 2  16 5  o 81.542  0.9450 65.612  1.5195  71.935  2.3967  61.362  1.9648  84.777  1.4135 78.307  1.2545 6.470589       1.889973  
1 1 1 2  16 6  o 88.423  1.1415 78.509  2.0105  81.259  2.7521  75.361  2.9443  90.094  1.5274 86.752  1.6969 3.342361       2.283076  
1 1 1 2  16 7  f 57.462  1.1432 33.255  1.2844  32.302  2.0284  33.892  1.6595  56.758  1.7869 58.166  1.4266 -1.408813      2.286492  
1 1 1 2  16 8  o 13.242  3.3225 1.6177  1.1243  0.9727  1.7193  2.0997  1.4862  12.191  4.8036 14.293  4.5914 -2.102592      6.644953  
1 1 1 2  16 9  f 21.374  3.0466 4.9725  1.2851  7.4798  1.8952  2.8386  1.7484  26.730  3.5451 16.018  4.9557 10.71230       6.093160  
1 1 1 2  16 10 o 9.4072  3.0148 -0.4936 1.2671  -2.0531 2.0840  0.4209  1.5960  8.6821  4.1664 10.132  4.3585 -1.450051      6.029528  
1 1 1 2  17 0  o 167.808 3.2569 282.961 10.904  278.406 15.070  287.966 15.796  166.403 4.5355 169.214 4.6754 -0.000000      0.000000  
1 1 1 2  17 1  o 158.406 2.9582 0.0000  0.0000  ?       ?       251.621 9.3718  ?       ?      158.406 2.9582 ?              ?         
1 1 1 2  17 2  o 18.132  1.7023 3.3261  0.5520  3.3681  0.6509  3.2187  1.0415  18.344  1.7741 17.920  2.9059 0.4246407      3.404656  
1 1 1 2  17 3  o 187.413 2.7255 354.319 9.8526  345.400 16.133  359.624 12.442  185.432 4.3502 189.394 3.2847 -3.962387      5.451021  
1 1 1 2  17 4  o 98.455  1.0967 97.246  2.1294  95.562  3.2835  98.468  2.7974  97.711  1.6802 99.199  1.4100 -1.488075      2.193442  
1 1 1 2  17 5  o 32.220  1.1289 10.204  0.7198  12.512  1.0997  8.4738  0.9521  35.350  1.5555 29.090  1.6365 6.260410       2.257787  
1 1 1 2  17 6  o 61.049  1.0036 37.329  1.2199  37.321  1.8121  37.336  1.6498  61.038  1.4844 61.060  1.3510 -0.2167511E-01 2.007132  
1 1 1 2  17 7  o 62.755  1.0460 39.210  1.2933  41.020  2.0298  37.973  1.6781  63.954  1.5869 61.556  1.3631 2.397884       2.091955  
1 1 1 2  17 8  o 39.347  1.4431 15.394  1.0972  16.481  1.8286  14.783  1.3715  40.376  2.2644 38.318  1.7896 2.058723       2.886233  
1 1 1 2  17 9  o 12.575  3.4542 1.3214  1.2443  1.6024  1.8244  1.0769  1.7016  13.179  5.0077 11.970  4.7590 1.209168       6.908310  
1 1 1 2  17 10 o 10.929  3.2949 0.6147  1.2432  1.6025  2.0285  0.0204  1.5734  12.492  5.1081 9.3656  4.1634 3.126412       6.589846  
1 1 1 2  18 0  o 153.072 2.8297 234.541 8.6090  228.259 11.559  242.367 12.901  150.798 3.8381 155.347 4.1590 -0.000000      0.000000  
1 1 1 2  18 1  o 87.915  1.7640 0.0000  0.0000  ?       ?       77.349  3.1017  ?       ?      87.915  1.7640 ?              ?         
1 1 1 2  18 2  o 95.391  1.3056 90.252  2.4675  85.491  3.2406  96.822  3.8065  92.427  1.7531 98.354  1.9351 -5.927040      2.611105  
1 1 1 2  18 3  o 56.371  1.4438 32.089  1.6098  29.608  2.4058  34.100  2.1662  54.375  2.2123 58.366  1.8557 -3.991283      2.887521  
1 1 1 2  18 4  o 24.792  2.4471 5.9253  1.1340  6.9037  2.0645  5.5027  1.3570  26.175  3.9437 23.409  2.8983 2.765366       4.894218  
1 1 1 2  18 5  o 92.608  1.2713 86.230  2.3328  88.566  3.1186  83.263  3.5150  94.048  1.6580 91.168  1.9278 2.880135       2.542696  
1 1 1 2  18 6  o 33.782  1.3227 11.257  0.8851  13.695  1.3432  9.3862  1.1768  36.966  1.8168 30.599  1.9229 6.367138       2.645418  
1 1 1 2  18 7  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 2  18 8  o 25.288  2.0497 6.4893  1.0273  7.1474  1.5871  6.0149  1.3476  26.352  3.0113 24.225  2.7815 2.127115       4.099384  
1 1 1 2  18 9  o 8.3377  2.7641 -1.2693 1.1667  -1.7851 1.7316  -0.8405 1.5788  8.0962  3.8640 8.5791  3.9536 -0.4829235     5.528268  
1 1 1 2  19 0  o 7.2138  3.3878 -0.4826 1.2428  0.2710  1.8697  -1.0793 1.6636  8.2755  5.2744 6.1521  4.2533 -0.000000      0.000000  
1 1 1 2  19 1  o 149.309 2.7497 0.0000  0.0000  ?       ?       223.364 8.2111  ?       ?      149.309 2.7497 ?              ?         
1 1 1 2  19 2  f 150.745 1.9890 226.103 5.9233  217.487 7.7283  238.372 9.2219  147.314 2.6231 154.175 2.9907 -6.860916      3.978043  
1 1 1 2  19 3  o 20.218  3.3224 4.4064  1.3317  3.1668  1.9836  5.4238  1.7969  17.579  5.2468 22.857  4.0773 -5.278860      6.644807  
1 1 1 2  19 4  o 107.034 1.3432 113.683 2.8487  107.464 3.7405  122.271 4.3956  103.590 1.8054 110.479 1.9894 -6.889267      2.686477  
1 1 1 2  19 5  o 136.174 1.4774 185.835 3.9950  187.786 6.0343  184.312 5.3304  136.784 2.2058 135.564 1.9660 1.219971       2.954761  
1 1 1 2  19 6  o 74.119  1.0141 54.879  1.4950  56.852  2.2518  53.324  1.9991  75.298  1.4952 72.940  1.3704 2.358200       2.028218  
1 1 1 2  19 7  o 32.871  1.5093 10.774  0.9853  12.080  1.5066  9.7976  1.3024  34.584  2.1781 31.158  2.0900 3.425718       3.018633  
1 1 1 2  19 8  o 35.116  1.3523 12.204  0.9372  15.319  1.4503  9.9701  1.2281  38.884  1.8650 31.349  1.9587 7.535105       2.704600  
1 1 1 2  19 9  f 14.225  3.3599 2.3632  1.1567  3.2051  1.6651  1.5781  1.6081  16.122  4.8062 12.329  4.6965 3.793085       6.719883  
1 1 1 2  20 0  o 178.544 3.3502 321.199 11.904  325.081 16.236  316.687 17.504  179.766 4.5223 177.322 4.9440 -0.000000      0.000000  
1 1 1 2  20 1  o 160.066 2.7341 259.182 8.1436  254.198 14.386  261.532 9.8787  158.737 4.5315 161.395 3.0604 -2.657913      5.468129  
1 1 1 2  20 2  o 122.148 2.0081 150.453 4.7126  147.435 7.7984  152.189 5.9148  121.109 3.2196 123.187 2.4007 -2.078674      4.016131  
1 1 1 2  20 3  o 112.522 2.7250 127.047 6.1326  127.047 6.1326  ?       ?       112.522 2.7250 ?       ?      ?              ?         
1 1 1 2  20 4  o 100.715 1.2972 101.094 2.6022  95.436  3.4929  108.150 3.9011  97.574  1.7899 103.857 1.8781 -6.283463      2.594403  
1 1 1 2  20 5  f 49.983  2.0381 24.474  1.2614  26.024  3.9001  24.292  1.3331  50.715  3.8451 49.251  1.3533 1.463737       4.076283  
1 1 1 2  20 6  o 51.116  1.2652 26.987  1.2253  28.868  1.5387  23.728  2.0256  53.657  1.4338 48.575  2.0850 5.082829       2.530425  
1 1 1 2  20 7  o 9.4153  3.2173 -1.2217 1.1168  -3.5077 3.4102  -0.9471 1.1820  11.518  5.4696 7.3122  3.3892 4.206225       6.434517  
1 1 1 2  20 8  o 24.209  1.9184 6.0883  0.9236  6.0638  1.3782  6.1082  1.2445  24.116  2.8574 24.302  2.5605 -0.1863155     3.836731  
1 1 1 2  20 9  o 25.181  2.2713 7.0295  1.1403  7.6531  1.6199  6.4169  1.6055  26.396  3.0684 23.965  3.3497 2.430738       4.542660  
1 1 1 2  21 0  o 137.540 2.7355 190.169 7.5072  185.085 10.398  195.703 10.850  135.624 3.8404 139.456 3.8967 -0.000000      0.000000  
1 1 1 2  21 1  o 94.769  1.6896 91.067  2.9520  87.465  5.2776  92.707  3.5611  93.336  2.8272 96.202  1.8509 -2.866241      3.379185  
1 1 1 2  21 2  o 63.830  1.5063 40.120  1.8158  42.935  3.1846  38.763  2.2102  65.442  2.4332 62.218  1.7762 3.223667       3.012501  
1 1 1 2  21 3  o 58.686  1.8134 34.772  2.0871  33.740  3.2645  35.486  2.7143  57.917  2.8183 59.456  2.2826 -1.539299      3.626714  
1 1 1 2  21 4  o 45.071  1.9929 19.699  1.7370  23.205  2.9365  17.812  2.1543  48.027  3.0571 42.116  2.5575 5.911346       3.985857  
1 1 1 2  21 5  o 22.990  2.2049 4.7711  0.9310  4.0111  1.0865  6.8704  1.8058  19.944  2.7239 26.035  3.4680 -6.090593      4.409869  
1 1 1 2  21 6  o 38.163  1.0985 14.388  0.8289  16.282  1.2972  13.082  1.0775  40.241  1.6119 36.085  1.4930 4.155853       2.197095  
1 1 1 2  21 7  o 12.181  2.8314 1.4488  0.7922  1.9413  1.2505  1.1186  1.0240  13.509  4.1933 10.854  3.8057 2.655303       5.662791  
1 1 1 2  21 8  o 37.784  1.2620 14.695  0.9428  13.964  1.4234  15.267  1.2584  36.868  1.9305 38.699  1.6259 -1.831902      2.523908  
1 1 1 2  22 0  o 25.836  3.1914 7.2239  1.5058  7.2397  2.0637  7.2058  2.2021  26.048  4.2495 25.624  4.7626 -0.000000      0.000000  
1 1 1 2  22 1  o 90.015  1.5803 80.168  2.6878  84.697  4.6953  77.960  3.2781  91.835  2.5564 88.195  1.8584 3.639893       3.160500  
1 1 1 2  22 2  o 98.260  1.7350 96.915  3.1553  97.242  5.6639  96.768  3.7994  98.293  2.8811 98.227  1.9340 0.6553650E-01  3.470043  
1 1 1 2  22 3  o 118.411 2.2638 141.515 5.3273  144.816 7.1914  137.501 7.9305  119.993 2.9966 116.828 3.3941 3.165077       4.527615  
1 1 1 2  22 4  o 58.138  1.9360 36.349  1.9806  29.172  3.6272  39.398  2.3642  53.642  3.3809 62.633  1.8874 -8.990498      3.872028  
1 1 1 2  22 5  o 28.085  3.3391 8.9062  1.6259  6.9701  2.9107  9.7844  1.9603  25.167  5.8825 31.003  3.1614 -5.836456      6.678194  
1 1 1 2  22 6  o 30.091  1.3747 9.0684  0.8230  10.039  1.2437  8.3126  1.0977  31.504  1.9739 28.678  1.9138 2.826313       2.749370  
1 1 1 2  22 7  o 45.814  1.4060 21.804  1.1915  22.554  1.4494  20.242  2.0925  47.225  1.5345 44.403  2.3563 2.821976       2.811941  
1 1 1 2  22 8  o 6.6146  2.2361 -1.3398 0.8418  -2.0467 1.3239  -0.8600 1.0907  6.4485  3.1455 6.7807  3.1792 -0.3322492     4.472275  
1 1 1 2  23 0  o 129.625 3.5839 169.115 9.2756  169.115 9.2756  169.115 9.2756  129.625 3.5839 129.625 3.5839 -0.000000      0.000000  
1 1 1 2  23 1  o 100.218 1.8047 99.992  3.3671  103.213 6.0211  98.526  4.0616  101.308 2.9717 99.127  2.0487 2.181076       3.609422  
1 1 1 2  23 2  o 76.376  1.5927 60.501  2.2619  53.084  3.8788  64.322  2.7843  72.649  2.6695 80.103  1.7379 -7.453819      3.185390  
1 1 1 2  23 3  o 37.132  1.5140 13.629  1.0107  13.338  1.1862  14.400  1.9309  36.464  1.6266 37.801  2.5541 -1.337105      3.028071  
1 1 1 2  23 4  o 55.085  1.8628 30.839  2.0395  27.981  2.9536  33.443  2.8195  52.593  2.8080 57.577  2.4485 -4.983921      3.725542  
1 1 1 2  23 5  o 39.910  2.1674 15.085  1.2211  14.632  1.3133  17.974  3.3169  38.130  1.7222 41.690  3.9780 -3.560581      4.334810  
1 1 1 2  23 6  o 38.912  1.1207 15.199  0.8659  17.949  1.2718  12.823  1.1822  42.193  1.5072 35.632  1.6589 6.560574       2.241308  
1 1 1 2  23 7  o 36.146  1.6211 13.242  1.0694  12.791  1.2664  14.365  1.9965  35.356  1.7909 36.936  2.7027 -1.580479      3.242188  
1 1 1 2  24 0  o 7.9297  5.3398 -0.7611 2.3442  -0.7611 2.3442  -0.7611 2.3442  7.9297  5.3398 7.9297  5.3398 -0.000000      0.000000  
1 1 1 2  24 1  o 95.875  1.8533 93.005  3.2563  91.864  5.9221  93.500  3.8985  95.293  3.1073 96.458  2.0208 -1.165298      3.706632  
1 1 1 2  24 2  o 87.814  1.6759 78.688  2.7624  74.356  4.7527  80.899  3.3947  85.863  2.7676 89.765  1.8909 -3.901405      3.351866  
1 1 1 2  24 3  o 109.410 1.5542 120.025 3.3556  117.033 4.3770  124.291 5.2264  107.826 2.0296 110.994 2.3544 -3.167511      3.108452  
1 1 1 2  24 4  o 73.251  1.7134 54.325  2.5056  54.214  3.6532  54.423  3.4431  73.153  2.4969 73.349  2.3470 -0.1958008     3.426830  
1 1 1 2  24 5  o 13.785  3.0611 1.7727  0.8250  1.5278  0.9395  2.5976  1.7242  12.033  3.6150 15.537  4.9409 -3.504410      6.122124  
1 1 1 2  24 6  o 19.030  2.7652 4.4614  0.9424  5.1425  1.1273  2.8799  1.7176  22.283  2.5294 15.778  4.9181 6.505059       5.530406  
1 1 1 2  24 7  o 23.965  1.6706 5.8690  0.7842  6.9910  1.2762  5.1883  0.9940  25.684  2.4844 22.247  2.2341 3.437649       3.341162  
1 1 1 2  25 0  o 67.327  2.9776 45.877  3.9925  45.877  3.9925  45.877  3.9925  67.327  2.9776 67.327  2.9776 -0.000000      0.000000  
1 1 1 2  25 1  f 75.379  1.6731 57.413  2.2496  57.144  4.2874  57.515  2.6426  75.104  2.8543 75.654  1.7465 -0.5497589     3.346267  
1 1 1 2  25 2  o 48.198  1.6167 23.945  1.4521  22.159  2.5167  24.837  1.7778  46.724  2.6931 49.672  1.7896 -2.947739      3.233497  
1 1 1 2  25 3  o 33.038  1.7105 12.216  0.9354  13.405  1.0906  8.9091  1.8191  36.526  1.4930 29.551  3.0780 6.974977       3.420997  
1 1 1 2  25 4  o 83.258  1.5996 69.466  2.4387  72.910  4.5038  68.038  2.9007  84.437  2.6669 82.079  1.7671 2.358673       3.199215  
1 1 1 2  25 5  o 23.826  1.9799 5.2428  0.8397  4.5756  0.9625  7.3689  1.7180  21.140  2.2764 26.512  3.2401 -5.372112      3.959887  
1 1 1 2  25 6  o 13.372  3.1087 1.8710  0.8800  1.5806  1.0306  2.6529  1.6910  11.890  3.8239 14.854  4.9025 -2.963511      6.217433  
1 1 1 2  26 0  o 55.429  2.6842 31.171  2.9608  31.171  2.9608  31.171  2.9608  55.429  2.6842 55.429  2.6842 -0.000000      0.000000  
1 1 1 2  26 1  f 33.210  2.1981 11.732  1.3321  10.022  2.3365  12.555  1.6215  31.188  3.7458 35.232  2.3012 -4.043774      4.396221  
1 1 1 2  26 2  o 48.789  1.6403 24.544  1.5342  22.718  2.5079  25.636  1.9395  47.204  2.6565 50.374  1.9251 -3.169788      3.280672  
1 1 1 2  26 3  o 13.806  2.7938 2.1948  0.8281  2.6591  0.9859  1.0820  1.5262  15.782  3.2347 11.829  4.5562 3.953594       5.587684  
1 1 1 2  26 4  o 14.399  2.8559 2.3532  0.8323  2.5489  0.9998  1.9115  1.5021  15.305  3.3577 13.492  4.6206 1.813129       5.711730  
1 1 1 2  26 5  o 18.783  4.0149 4.3076  1.4820  4.8858  3.0840  4.1340  1.6899  18.922  6.6074 18.643  4.5629 0.2783813      8.029802  
1 1 1 2  26 6  o 11.400  3.5908 0.6277  1.4789  -0.1821 3.1890  0.8495  1.6692  11.985  5.5595 10.815  4.5462 1.169524       7.181681  
1 1 1 2  27 0  o 21.390  6.3139 5.8362  2.3452  5.8362  2.3452  5.8362  2.3452  21.390  6.3139 21.390  6.3139 -0.000000      0.000000  
1 1 1 2  27 1  f 17.570  3.3390 3.7149  1.2561  1.7274  2.2090  4.6645  1.5270  14.301  5.4880 20.839  3.8050 -6.537721      6.678048  
1 1 1 2  27 2  o 37.231  1.8955 14.039  1.3763  15.171  2.2415  13.354  1.7436  38.323  2.9245 36.140  2.4123 2.183155       3.791039  
1 1 1 2  27 3  o 21.036  2.1685 4.5056  0.8772  4.2078  1.0851  5.0674  1.4904  20.164  2.6907 21.908  3.4015 -1.744104      4.337059  
1 1 1 2  27 4  o 9.1220  3.0172 -0.9878 1.2420  -1.3352 2.3313  -0.8501 1.4676  10.032  4.6919 8.2123  3.7949 1.819363       6.034496  
1 1 1 2  27 5  o 21.375  3.8572 6.1345  1.6672  7.0036  2.3660  5.2775  2.3496  23.202  5.2245 19.548  5.6759 3.654396       7.714337  
1 1 1 2  28 0  o 7.8444  5.4483 -1.5428 2.7997  -1.5428 2.7997  -1.5428 2.7997  7.8444  5.4483 7.8444  5.4483 -0.000000      0.000000  
1 1 1 2  28 1  o 24.942  3.1195 6.5841  1.3912  7.8479  2.6069  6.0809  1.6451  25.943  5.2078 23.941  3.4357 2.001341       6.238958  
1 1 1 2  28 2  o 11.533  3.2069 1.0150  1.1686  -0.6635 2.0162  1.8642  1.4341  10.016  4.5597 13.051  4.5107 -3.035774      6.413816  
1 1 1 2  28 3  o 10.332  2.9391 0.8102  0.8884  0.8778  1.0691  0.6593  1.5972  9.9794  3.8213 10.685  4.4668 -0.7051163     5.878284  
1 1 1 2  28 4  o 44.412  1.6565 20.912  1.2376  20.569  2.5426  21.019  1.4168  43.529  2.9205 45.295  1.5640 -1.765179      3.312949  
1 1 1 2  29 0  o 9.0465  5.7751 0.7738  2.2493  0.7738  2.2493  0.7738  2.2493  9.0465  5.7751 9.0465  5.7751 -0.000000      0.000000  
1 1 1 2  29 1  o 12.485  3.4645 1.5023  1.2840  0.8096  2.0438  1.9539  1.6503  11.732  4.9856 13.237  4.8120 -1.505055      6.929037  
1 1 1 2  29 2  o 31.862  1.9698 10.227  1.2030  13.192  2.0982  8.7748  1.4682  34.931  3.0033 28.793  2.5497 6.138605       3.939601  
1 1 1 2  29 3  o 8.0833  2.6549 -0.6223 0.9081  -0.7608 1.0678  -0.2602 1.7264  6.7903  3.1757 9.3762  4.2554 -2.585843      5.309726  
1 1 1 2  30 0  o 16.109  6.8695 4.3507  2.2394  4.3507  2.2394  4.3507  2.2394  16.109  6.8695 16.109  6.8695 -0.000000      0.000000  
1 1 1 2  30 1  o 13.238  3.4897 1.8383  1.2585  3.3709  2.0134  0.8555  1.6123  15.768  5.3495 10.707  4.4828 5.061644       6.979401  
1 1 1 3  1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3  1  1  o 204.330 2.6991 418.416 10.527  418.584 17.774  418.325 13.065  204.292 4.3502 204.367 3.1964 -0.7519531E-01 5.398284  
1 1 1 3  1  2  o 63.801  0.7037 40.735  0.8963  43.882  1.2745  37.655  1.2608  66.241  0.9620 61.361  1.0274 4.880035       1.407474  
1 1 1 3  1  3  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3  1  4  o 127.554 1.2002 164.663 2.8809  157.021 4.9483  168.582 3.5433  125.282 1.9749 129.826 1.3646 -4.544289      2.400466  
1 1 1 3  1  5  o 63.693  0.6673 41.209  0.8045  38.582  1.3586  42.627  0.9983  62.103  1.0939 65.283  0.7646 -3.180809      1.334616  
1 1 1 3  1  6  o 106.199 0.9307 113.465 1.9461  109.291 3.0000  116.497 2.5572  104.496 1.4355 107.901 1.1850 -3.405144      1.861370  
1 1 1 3  1  7  f 169.862 1.4711 290.553 4.9422  276.901 7.4723  301.169 6.5894  166.276 2.2470 173.447 1.8995 -7.171249      2.942298  
1 1 1 3  1  8  o 72.598  0.9896 52.781  1.4347  56.367  2.0354  49.240  2.0226  75.052  1.3560 70.144  1.4418 4.908157       1.979276  
1 1 1 3  1  9  o 13.274  3.1961 1.6535  1.0137  1.6790  1.5024  1.6321  1.3734  13.440  4.6195 13.108  4.4182 0.3320293      6.392204  
1 1 1 3  1  10 o 43.432  1.3781 18.942  1.1507  18.987  1.9122  18.917  1.4408  43.443  2.2008 43.420  1.6591 0.2348709E-01  2.756129  
1 1 1 3  1  11 o 19.047  3.1725 3.9420  1.1338  4.2276  1.9842  3.8036  1.3816  19.360  5.0661 18.733  3.8201 0.6277161      6.344981  
1 1 1 3  1  12 o 21.997  3.4216 6.7325  1.2831  4.8614  2.7483  7.2540  1.4510  18.076  6.2446 25.917  2.7992 -7.841303      6.843255  
1 1 1 3  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3  2  1  o 86.595  1.2118 76.693  1.9540  70.315  3.3874  79.874  2.3921  83.830  2.0204 89.361  1.3385 -5.531113      2.423521  
1 1 1 3  2  2  o 68.313  0.7466 46.659  1.0197  48.237  1.4543  45.132  1.4303  69.450  1.0470 67.177  1.0646 2.272781       1.493143  
1 1 1 3  2  3  o 260.377 2.7989 678.784 14.575  677.178 20.492  680.429 20.734  260.067 3.9397 260.687 3.9767 -0.6205139     5.597787  
1 1 1 3  2  4  o 127.000 1.1785 160.633 2.8228  163.446 4.9079  159.242 3.4506  127.821 1.9198 126.178 1.3673 1.642410       2.356996  
1 1 1 3  2  5  o 73.098  0.7418 54.006  1.0222  51.770  1.7518  55.160  1.2588  71.935  1.2176 74.261  0.8475 -2.326324      1.483557  
1 1 1 3  2  6  o 102.154 1.0121 105.414 1.9381  101.637 3.3637  107.292 2.3713  100.756 1.6692 103.553 1.1449 -2.797379      2.024149  
1 1 1 3  2  7  o 73.123  0.9101 53.662  1.2445  53.024  2.1838  53.969  1.5146  72.794  1.5000 73.452  1.0310 -0.6585693     1.820157  
1 1 1 3  2  8  o 196.602 1.9267 390.997 7.1327  377.654 12.274  397.801 8.7645  193.947 3.1642 199.258 2.1993 -5.310959      3.853481  
1 1 1 3  2  9  o 65.227  1.0879 42.392  1.3521  43.390  2.3045  41.867  1.6698  65.792  1.7514 64.663  1.2911 1.129097       2.175840  
1 1 1 3  2  10 o 51.635  1.3065 26.540  1.2505  27.417  2.2544  26.151  1.5029  52.203  2.1593 51.066  1.4715 1.136765       2.612998  
1 1 1 3  2  11 o 21.646  2.9832 5.6615  1.1702  3.4598  1.9937  6.8185  1.4453  17.543  5.2652 25.750  2.8065 -8.206829      5.966414  
1 1 1 3  2  12 o 24.237  3.8072 8.3091  1.3825  6.8982  3.6074  8.5520  1.4968  20.233  7.1383 28.240  2.6502 -8.006792      7.614345  
1 1 1 3  3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3  3  1  o 110.360 1.5285 120.512 3.1311  125.475 5.6435  118.306 3.7634  111.972 2.5201 108.749 1.7303 3.223549       3.056908  
1 1 1 3  3  2  o 339.617 3.6470 1155.83 24.770  1139.61 34.782  1172.53 35.282  337.199 5.1575 342.034 5.1577 -4.834747      7.293968  
1 1 1 3  3  3  o 22.986  0.6302 5.2750  0.2847  5.3305  0.4473  5.2372  0.3690  23.087  0.9687 22.884  0.8063 0.2025318      1.260332  
1 1 1 3  3  4  o 178.042 1.7299 316.417 6.0472  321.285 9.5385  313.146 7.8196  179.173 2.6618 176.911 2.2100 2.262054       3.459701  
1 1 1 3  3  5  o 128.975 1.2061 166.811 2.9313  165.569 5.0732  167.433 3.5915  128.594 1.9726 129.356 1.3882 -0.7625275     2.412117  
1 1 1 3  3  6  o 64.504  0.6674 41.684  0.8581  40.827  1.2596  42.425  1.1723  63.883  0.9858 65.124  0.9000 -1.240246      1.334894  
1 1 1 3  3  7  o 70.342  0.8018 49.660  1.1162  48.325  1.6940  50.685  1.4838  69.502  1.2186 71.183  1.0422 -1.681023      1.603542  
1 1 1 3  3  8  o 70.876  0.8758 50.103  1.2128  51.026  1.9426  49.513  1.5526  71.404  1.3602 70.347  1.1035 1.057091       1.751568  
1 1 1 3  3  9  o 66.431  0.9680 44.029  1.2643  45.088  1.9895  43.311  1.6374  67.090  1.4827 65.772  1.2448 1.318176       1.935941  
1 1 1 3  3  10 f 55.219  1.2861 31.175  1.3153  29.176  2.3151  32.128  1.5983  53.838  2.1500 56.601  1.4119 -2.763161      2.572163  
1 1 1 3  3  11 o 15.613  3.3192 2.8720  1.2103  0.8529  2.1888  3.7613  1.4526  12.728  5.2690 18.498  4.0380 -5.770106      6.638331  
1 1 1 3  3  12 o 10.378  3.2266 0.3058  1.1545  1.0192  2.2315  0.0450  1.3491  11.909  5.1386 8.8472  3.9036 3.061809       6.453199  
1 1 1 3  4  0  o 18.422  0.5159 3.4016  0.1898  3.4016  0.1898  3.4016  0.1898  18.422  0.5159 18.422  0.5159 -0.000000      0.000000  
1 1 1 3  4  1  o 255.494 4.0898 654.916 20.847  656.689 30.596  653.379 28.481  255.786 5.9807 255.202 5.5802 0.5846252      8.179654  
1 1 1 3  4  2  o 359.650 4.7787 1292.97 32.355  1313.44 56.416  1282.93 39.496  361.548 7.8020 357.751 5.5201 3.797180       9.557339  
1 1 1 3  4  3  o 155.128 1.5225 240.537 4.6255  241.818 7.3361  239.691 5.9594  155.464 2.3594 154.792 1.9250 0.6714325      3.045054  
1 1 1 3  4  4  o 308.195 2.9925 950.478 18.048  959.772 28.717  944.411 23.202  309.364 4.6413 307.025 3.7786 2.339478       5.984960  
1 1 1 3  4  5  o 118.977 1.0513 141.669 2.5013  144.769 3.5421  138.584 3.5327  120.277 1.4725 117.678 1.5010 2.598885       2.102658  
1 1 1 3  4  6  o 104.170 0.9247 109.331 1.9040  103.187 2.8762  114.123 2.5404  101.541 1.4162 106.799 1.1893 -5.257744      1.849397  
1 1 1 3  4  7  o 94.022  0.9025 88.486  1.6748  88.142  2.5842  88.735  2.1992  93.861  1.3766 94.183  1.1675 -0.3215790     1.805042  
1 1 1 3  4  8  o 78.341  0.8846 61.536  1.3711  60.589  2.0903  62.252  1.8163  77.807  1.3433 78.876  1.1514 -1.069061      1.769205  
1 1 1 3  4  9  o 46.239  1.2859 20.990  1.1383  22.940  1.9476  19.978  1.4029  47.823  2.0363 44.656  1.5708 3.166801       2.571726  
1 1 1 3  4  10 o 59.248  1.1197 35.514  1.3009  33.816  2.0249  36.707  1.6975  58.007  1.7454 60.489  1.4032 -2.482330      2.239483  
1 1 1 3  4  11 o 40.192  1.4596 16.256  1.1641  17.899  1.7877  15.047  1.5338  41.911  2.1327 38.473  1.9933 3.437950       2.919225  
1 1 1 3  4  12 o 11.281  3.2713 1.1378  1.1855  0.0461  2.1791  1.5966  1.4128  10.647  4.8097 11.914  4.4352 -1.266799      6.542534  
1 1 1 3  5  0  o 53.346  0.8562 28.481  0.9130  28.481  0.9130  28.481  0.9130  53.346  0.8562 53.346  0.8562 -0.000000      0.000000  
1 1 1 3  5  1  o 226.999 3.0880 526.017 13.247  548.256 16.451  484.996 22.342  234.021 3.5148 219.977 5.0784 14.04485       6.176054  
1 1 1 3  5  2  o 309.900 3.0669 970.615 18.516  920.744 29.342  1003.62 23.869  303.170 4.8391 316.629 3.7692 -13.45941      6.133843  
1 1 1 3  5  3  o 218.563 2.1506 480.260 9.1830  468.206 14.550  488.241 11.839  216.249 3.3641 220.876 2.6800 -4.627258      4.301114  
1 1 1 3  5  4  o 353.091 3.0733 1251.21 21.692  1203.26 30.625  1299.49 30.729  346.280 4.4221 359.903 4.2691 -13.62317      6.146552  
1 1 1 3  5  5  f 150.540 1.3119 227.039 3.9459  215.418 5.5791  238.670 5.5817  146.678 1.9018 154.402 1.8075 -7.722977      2.623749  
1 1 1 3  5  6  o 87.635  0.8655 76.826  1.5163  79.824  2.1601  73.914  2.1291  89.321  1.2092 85.950  1.2386 3.370865       1.730946  
1 1 1 3  5  7  o 87.815  0.8538 77.150  1.4858  77.072  2.2588  77.210  1.9727  87.773  1.2867 87.856  1.1227 -0.8249664E-01 1.707668  
1 1 1 3  5  8  o 46.430  1.0143 21.704  0.9316  20.663  1.4071  22.516  1.2430  45.430  1.5487 47.431  1.3103 -2.001694      2.028627  
1 1 1 3  5  9  o 68.537  1.0297 46.806  1.3955  48.556  2.1580  45.549  1.8295  69.626  1.5497 67.448  1.3562 2.177559       2.059363  
1 1 1 3  5  10 o 22.206  2.8184 5.3479  1.1896  4.0560  1.7784  6.3939  1.6003  19.369  4.6439 25.042  3.1952 -5.672567      5.636901  
1 1 1 3  5  11 o 29.580  2.2404 9.0365  1.2696  9.5012  2.1447  8.7858  1.5753  29.986  3.5762 29.174  2.6999 0.8129044      4.480890  
1 1 1 3  5  12 o 9.2807  2.9938 -0.2746 1.1548  -0.1767 2.0374  -0.3209 1.4017  10.118  4.6003 8.4433  3.8326 1.674827       5.987608  
1 1 1 3  6  0  o 14.955  0.7040 2.2062  0.1832  2.1436  0.2119  2.3915  0.3644  14.586  0.7304 15.324  1.2037 -0.000000      0.000000  
1 1 1 3  6  1  o 240.353 3.1235 574.618 14.340  591.819 24.346  565.479 17.745  243.036 5.0088 237.669 3.7331 5.367004       6.246928  
1 1 1 3  6  2  o 230.319 2.4928 531.142 11.477  536.400 16.038  525.623 16.432  231.492 3.4641 229.146 3.5855 2.345184       4.985543  
1 1 1 3  6  3  o 122.421 1.0722 149.934 2.6233  157.121 3.7247  142.860 3.6953  125.333 1.4859 119.508 1.5460 5.824570       2.144337  
1 1 1 3  6  4  o 184.102 1.6049 339.397 5.9074  328.243 8.3252  350.707 8.3836  181.052 2.2991 187.151 2.2398 -6.099380      3.209772  
1 1 1 3  6  5  f 47.006  0.6040 22.103  0.5677  22.151  0.7934  22.053  0.8126  47.058  0.8430 46.954  0.8653 0.1038589      1.208051  
1 1 1 3  6  6  o 65.131  0.7397 42.423  0.9634  41.217  1.3510  43.671  1.3742  64.189  1.0523 66.073  1.0400 -1.883675      1.479494  
1 1 1 3  6  7  o 107.529 1.0271 115.689 2.2087  116.369 3.1127  115.000 3.1344  107.848 1.4431 107.211 1.4618 0.6370316      2.054137  
1 1 1 3  6  8  o 39.583  1.1794 15.799  0.9273  14.264  1.3458  17.186  1.2794  37.736  1.7831 41.430  1.5441 -3.694309      2.358752  
1 1 1 3  6  9  o 71.326  1.0040 50.546  1.4157  53.447  2.1995  48.494  1.8498  73.054  1.5054 69.598  1.3289 3.456024       2.008000  
1 1 1 3  6  10 o 36.821  1.6197 13.492  1.1776  15.027  1.8507  12.448  1.5266  38.533  2.4015 35.109  2.1740 3.423904       3.239361  
1 1 1 3  6  11 o 29.771  1.7421 9.1543  1.0324  8.4028  1.4870  9.8536  1.4344  28.537  2.6054 31.004  2.3133 -2.466885      3.484158  
1 1 1 3  7  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 3  7  1  o 226.389 3.0033 513.552 12.951  512.156 21.949  514.298 16.041  226.105 4.8538 226.673 3.5383 -0.5680084     6.006612  
1 1 1 3  7  2  o 176.756 1.9238 312.562 6.7980  309.523 9.4612  315.806 9.7739  175.870 2.6898 177.643 2.7510 -1.772827      3.847502  
1 1 1 3  7  3  o 142.246 1.2423 202.421 3.5339  199.178 4.9982  205.662 4.9971  141.106 1.7711 143.386 1.7425 -2.279510      2.484595  
1 1 1 3  7  4  o 135.628 1.1901 184.109 3.2283  184.413 4.5639  183.803 4.5672  135.740 1.6811 135.516 1.6851 0.2249146      2.380291  
1 1 1 3  7  5  o 181.114 1.5874 328.718 5.7496  330.033 8.1004  327.383 8.1624  181.482 2.2317 180.747 2.2580 0.7345123      3.174743  
1 1 1 3  7  6  o 182.473 1.6576 333.517 6.0493  329.717 8.5345  337.353 8.5756  181.428 2.3521 183.519 2.3364 -2.090973      3.315275  
1 1 1 3  7  7  o 31.418  1.1579 9.8955  0.7216  9.7306  1.0878  10.025  0.9644  31.182  1.7443 31.654  1.5233 -0.4712715     2.315805  
1 1 1 3  7  8  o 31.108  1.5833 9.7012  0.9848  9.6782  1.3757  9.7254  1.4104  31.071  2.2137 31.145  2.2643 -0.7391357E-01 3.166668  
1 1 1 3  7  9  f 50.720  1.2240 25.537  1.2304  27.538  1.8968  24.083  1.6166  52.414  1.8095 49.026  1.6487 3.388027       2.447951  
1 1 1 3  7  10 o 44.921  1.3697 19.944  1.1885  21.833  1.9914  18.899  1.4812  46.503  2.1411 43.340  1.7088 3.162575       2.739409  
1 1 1 3  7  11 o 25.284  2.2982 7.1005  1.0644  4.7106  1.5440  9.2647  1.4693  20.612  3.8876 29.956  2.4524 -9.343817      4.596468  
1 1 1 3  8  0  o 238.623 3.2123 562.463 14.484  546.513 17.677  595.053 25.267  233.613 3.7855 243.633 5.1908 -0.000000      0.000000  
1 1 1 3  8  1  o 249.278 3.2966 621.666 15.771  626.180 26.352  619.147 19.686  249.911 5.2724 248.645 3.9588 1.266647       6.593137  
1 1 1 3  8  2  o 409.625 5.7057 1692.79 42.879  1697.27 51.341  1682.45 77.967  411.104 6.2443 408.145 9.5514 2.958160       11.41142  
1 1 1 3  8  3  o 27.962  0.4854 7.8181  0.2714  7.8770  0.3876  7.7615  0.3801  28.065  0.6906 27.858  0.6822 0.2065697      0.9707548 
1 1 1 3  8  4  o 187.339 1.6336 351.559 6.1208  351.773 8.6469  351.345 8.6655  187.396 2.3071 187.281 2.3135 0.1149902      3.267267  
1 1 1 3  8  5  o 62.488  0.7069 39.077  0.8831  37.961  1.2515  40.183  1.2463  61.599  1.0158 63.377  0.9832 -1.778198      1.413742  
1 1 1 3  8  6  o 122.071 1.1424 149.134 2.7890  149.013 3.9342  149.257 3.9542  122.021 1.6121 122.121 1.6190 -0.9951019E-01 2.284731  
1 1 1 3  8  7  f 48.852  0.9569 23.855  0.9344  22.736  1.3012  25.045  1.3425  47.671  1.3648 50.033  1.3416 -2.362282      1.913784  
1 1 1 3  8  8  o 141.148 1.3796 199.323 3.8922  191.187 5.4004  208.117 5.6146  138.154 1.9545 144.142 1.9476 -5.987885      2.759199  
1 1 1 3  8  9  o 25.482  2.3199 6.4705  1.1665  8.1651  1.7600  5.1429  1.5578  28.429  3.0954 22.535  3.4564 5.894905       4.639839  
1 1 1 3  8  10 o 27.331  2.0990 7.2720  1.1151  9.1010  1.8660  6.2561  1.3907  29.858  3.1248 24.805  2.8032 5.053083       4.197905  
1 1 1 3  8  11 o 25.965  2.4750 7.0691  1.2175  7.9633  2.1327  6.6368  1.4829  26.873  3.9681 25.056  2.9592 1.816732       4.950000  
1 1 1 3  9  0  o 105.606 1.4765 110.078 2.8646  107.691 3.4148  115.748 5.2628  103.728 1.6470 107.485 2.4510 -0.000000      0.000000  
1 1 1 3  9  1  o 168.768 2.6553 0.0000  0.0000  ?       ?       285.046 8.9625  ?       ?      168.768 2.6553 ?              ?         
1 1 1 3  9  2  o 209.494 2.3319 439.452 9.7692  443.040 13.740  435.784 13.893  210.361 3.2657 208.626 3.3296 1.734665       4.663846  
1 1 1 3  9  3  o 145.068 1.5549 210.721 4.5113  210.525 6.3852  210.916 6.3747  145.000 2.2018 145.135 2.1961 -0.1348572     3.109808  
1 1 1 3  9  4  o 133.540 1.1657 178.494 3.1134  179.381 4.4171  177.618 4.3891  133.869 1.6498 133.210 1.6474 0.6595764      2.331498  
1 1 1 3  9  5  o 67.005  0.7183 44.931  0.9623  43.892  1.3677  45.949  1.3540  66.237  1.0324 67.772  0.9990 -1.535164      1.436614  
1 1 1 3  9  6  o 126.397 1.1878 159.910 3.0021  163.696 4.2516  156.146 4.2397  127.891 1.6622 124.904 1.6972 2.986458       2.375567  
1 1 1 3  9  7  o 76.497  0.9051 58.538  1.3847  57.439  1.9448  59.667  1.9719  75.769  1.2834 77.224  1.2767 -1.455185      1.810272  
1 1 1 3  9  8  o 133.517 1.3158 178.318 3.5112  170.424 4.8662  186.892 5.0713  130.438 1.8653 136.596 1.8563 -6.157883      2.631606  
1 1 1 3  9  9  o 37.710  1.7280 14.481  1.2436  14.874  1.5550  13.783  2.0717  38.471  2.0210 36.949  2.8034 1.521915       3.455924  
1 1 1 3  9  10 o 32.766  1.5986 10.838  1.0434  9.5635  1.4324  12.279  1.5230  30.707  2.3324 34.824  2.1868 -4.116541      3.197157  
1 1 1 3  9  11 o 31.116  1.9362 10.202  1.2038  9.6352  1.6898  10.786  1.7153  30.204  2.7973 32.028  2.6779 -1.823553      3.872485  
1 1 1 3  10 0  o 110.355 1.5440 123.592 3.1457  126.360 3.8066  117.630 5.5864  112.363 1.6947 108.346 2.5813 -0.000000      0.000000  
1 1 1 3  10 1  o 74.162  1.1711 0.0000  0.0000  ?       ?       55.008  1.7371  ?       ?      74.162  1.1711 ?              ?         
1 1 1 3  10 2  o 179.589 2.4916 321.544 8.3376  328.047 14.847  318.548 10.077  180.833 4.1051 178.344 2.8251 2.488342       4.983224  
1 1 1 3  10 3  o 180.991 1.9796 328.194 7.1632  321.924 9.9627  334.904 10.307  179.206 2.7797 182.777 2.8194 -3.570679      3.959283  
1 1 1 3  10 4  o 111.179 1.0107 123.722 2.2471  121.851 3.1831  125.582 3.1728  110.340 1.4424 112.018 1.4162 -1.678009      2.021433  
1 1 1 3  10 5  o 103.065 0.9782 106.293 2.0164  105.706 2.8542  106.879 2.8490  102.780 1.3885 103.349 1.3783 -0.5689163     1.956449  
1 1 1 3  10 6  o 77.984  0.8427 60.831  1.3142  61.143  1.8749  60.529  1.8428  78.180  1.1991 77.787  1.1845 0.3932571      1.685477  
1 1 1 3  10 7  f 18.238  2.3800 3.4327  0.8428  3.1322  1.2472  3.6852  1.1433  17.315  3.7089 19.161  2.9835 -1.846045      4.759945  
1 1 1 3  10 8  o 12.442  3.4149 0.9796  1.2353  1.4803  1.6022  0.2456  1.9398  13.169  4.7459 11.714  4.9114 1.455079       6.829714  
1 1 1 3  10 9  o 64.348  1.6803 41.429  1.8552  41.204  2.1304  42.136  3.7742  64.092  1.6620 64.605  2.9210 -0.5131912     3.360687  
1 1 1 3  10 10 o 23.553  2.3007 5.6953  1.0795  5.2658  1.4503  6.2290  1.6165  22.575  3.2122 24.532  3.2947 -1.957424      4.601439  
1 1 1 3  10 11 o 12.724  3.2016 1.7555  0.9919  1.9032  1.6835  1.6769  1.2277  13.170  4.8531 12.279  4.1772 0.8900833      6.403271  
1 1 1 3  11 0  o 25.603  0.7704 6.7201  0.3481  6.8774  0.4098  6.3125  0.6598  26.189  0.7840 25.018  1.3265 -0.000000      0.000000  
1 1 1 3  11 1  o 215.782 2.7974 0.0000  0.0000  ?       ?       466.380 12.073  ?       ?      215.782 2.7974 ?              ?         
1 1 1 3  11 2  o 135.633 2.1201 184.977 5.7273  177.980 8.3969  191.065 7.8317  133.209 3.1518 138.058 2.8364 -4.849380      4.240152  
1 1 1 3  11 3  o 57.229  0.9307 33.851  0.9900  29.720  1.7001  35.970  1.2178  54.493  1.5600 59.965  1.0154 -5.471943      1.861315  
1 1 1 3  11 4  o 87.144  0.8355 75.997  1.4550  71.962  2.0466  80.121  2.0689  84.804  1.2067 89.484  1.1560 -4.680611      1.671025  
1 1 1 3  11 5  o 77.797  0.8105 60.550  1.2610  59.134  1.7786  61.980  1.7879  76.883  1.1567 78.712  1.1357 -1.829460      1.621075  
1 1 1 3  11 6  f 35.107  1.0785 12.441  0.7505  10.864  1.0840  13.892  1.0400  32.951  1.6449 37.264  1.3954 -4.313400      2.157051  
1 1 1 3  11 7  o 15.658  2.7127 2.5957  0.8742  1.5524  1.2533  3.5842  1.2199  12.730  4.2206 18.587  3.4089 -5.856730      5.425344  
1 1 1 3  11 8  o 130.989 1.2908 172.016 3.3809  171.065 4.8254  172.934 4.7383  130.629 1.8470 131.349 1.8037 -0.7194366     2.581612  
1 1 1 3  11 9  o 29.605  2.0111 8.9169  1.1826  9.7268  1.6352  8.0288  1.7125  31.046  2.6335 28.164  3.0402 2.882118       4.022159  
1 1 1 3  11 10 o 13.805  3.4018 1.8951  1.1625  1.4970  1.7026  2.2427  1.5912  13.033  4.8654 14.578  4.7556 -1.545227      6.803508  
1 1 1 3  11 11 o 8.6745  2.8041 -0.6324 1.1087  -1.1840 1.5944  -0.1158 1.5427  8.1173  3.8127 9.2317  4.1127 -1.114403      5.608130  
1 1 1 3  12 0  o 37.155  0.8638 13.853  0.6403  14.117  0.9076  13.590  0.9034  37.510  1.2126 36.799  1.2306 -0.000000      0.000000  
1 1 1 3  12 1  o 60.669  0.8442 0.0000  0.0000  ?       ?       36.815  1.0243  ?       ?      60.669  0.8442 ?              ?         
1 1 1 3  12 2  o 113.309 1.7697 128.540 4.0083  134.266 5.7601  123.163 5.5813  115.755 2.4880 110.863 2.5172 4.892151       3.539302  
1 1 1 3  12 3  o 151.219 2.1285 229.681 6.0920  228.993 10.460  230.034 7.4942  150.958 3.4646 151.480 2.4737 -0.5227356     4.257038  
1 1 1 3  12 4  o 67.482  0.9348 45.632  1.2505  46.072  1.6661  45.066  1.8923  67.857  1.2277 67.106  1.4099 0.7506790      1.869530  
1 1 1 3  12 5  o 31.528  1.0827 10.106  0.6714  8.7692  1.0008  11.200  0.9053  29.600  1.6906 33.457  1.3530 -3.856987      2.165316  
1 1 1 3  12 6  o 32.591  1.1433 10.593  0.7440  9.9144  1.0188  11.369  1.0890  31.476  1.6183 33.707  1.6154 -2.230259      2.286586  
1 1 1 3  12 7  o 28.397  1.5638 8.0994  0.8851  8.8900  1.2542  7.3150  1.2493  29.783  2.1056 27.010  2.3127 2.772924       3.127619  
1 1 1 3  12 8  o 40.604  1.4186 16.654  1.1409  14.112  1.6231  19.138  1.6041  37.509  2.1637 43.699  1.8353 -6.190533      2.837241  
1 1 1 3  12 9  o 25.172  2.5411 6.7426  1.2090  8.1913  1.6677  5.1378  1.7552  28.378  2.9383 21.966  4.1468 6.412300       5.082281  
1 1 1 3  12 10 o 19.127  2.8922 3.9458  1.0718  3.0443  1.4178  5.1477  1.6371  16.525  4.2631 21.728  3.9096 -5.202816      5.784327  
1 1 1 3  12 11 f 16.162  3.4245 3.3459  1.1952  2.9468  1.6345  3.8047  1.7523  15.171  4.8093 17.153  4.8764 -1.982885      6.848995  
1 1 1 3  13 0  o 18.359  1.4637 3.4827  0.5205  3.6201  0.7994  3.3815  0.6859  18.641  2.1955 18.078  1.9363 -0.000000      0.000000  
1 1 1 3  13 1  o 105.782 1.3597 0.0000  0.0000  ?       ?       111.969 2.8766  ?       ?      105.782 1.3597 ?              ?         
1 1 1 3  13 2  o 60.840  1.1890 36.854  1.3972  37.828  2.3105  36.292  1.7543  61.462  1.8796 60.218  1.4566 1.244549       2.377993  
1 1 1 3  13 3  o 73.871  1.2337 54.541  1.6713  54.888  3.0533  54.393  1.9971  74.020  2.0625 73.723  1.3545 0.2968903      2.467498  
1 1 1 3  13 4  o 102.623 1.5677 105.832 3.0932  104.159 5.1178  106.796 3.8825  101.960 2.5097 103.286 1.8795 -1.326469      3.135487  
1 1 1 3  13 5  o 87.850  0.9990 77.394  1.7162  76.350  2.7204  78.084  2.2118  87.353  1.5571 88.348  1.2518 -0.9953995     1.997901  
1 1 1 3  13 6  f 41.449  1.0414 17.257  0.8551  16.705  1.2907  17.689  1.1415  40.854  1.5796 42.045  1.3575 -1.190758      2.082765  
1 1 1 3  13 7  o 71.819  1.0383 51.873  1.4746  49.910  2.2379  53.380  1.9604  70.607  1.5847 73.032  1.3421 -2.424492      2.076697  
1 1 1 3  13 8  o 69.431  1.1282 47.890  1.5349  50.534  2.4562  46.197  1.9661  70.971  1.7304 67.890  1.4480 3.080376       2.256330  
1 1 1 3  13 9  o 34.535  2.0114 12.290  1.3700  10.608  2.0115  13.745  1.8710  32.244  3.1192 36.826  2.5403 -4.582531      4.022780  
1 1 1 3  13 10 o 19.111  3.1276 4.1424  1.1743  3.8365  1.6687  4.4425  1.6528  18.338  4.5629 19.884  4.2788 -1.546089      6.255239  
1 1 1 3  13 11 o 8.5502  2.8449 -1.0494 1.2337  -1.4935 1.9484  -0.7522 1.5939  8.6490  4.1199 8.4514  3.9243 0.1975479      5.689783  
1 1 1 3  14 0  o 29.450  1.4988 8.8870  0.8643  9.4555  1.1679  8.1987  1.2851  30.558  1.9268 28.343  2.2964 -0.000000      0.000000  
1 1 1 3  14 1  o 41.811  0.8989 0.0000  0.0000  ?       ?       17.488  0.7517  ?       ?      41.811  0.8989 ?              ?         
1 1 1 3  14 2  o 26.547  1.3809 6.9488  0.6882  7.3765  1.2194  6.7488  0.8337  27.130  2.2472 25.964  1.6055 1.166212       2.761849  
1 1 1 3  14 3  o 70.853  1.1849 50.661  1.5718  49.065  2.7377  51.446  1.9198  70.001  1.9555 71.704  1.3387 -1.703522      2.369832  
1 1 1 3  14 4  o 221.568 3.2082 495.074 13.520  490.984 22.941  497.251 16.734  220.642 5.1988 222.495 3.7606 -1.853027      6.416334  
1 1 1 3  14 5  o 18.999  2.8541 4.4616  0.7745  2.4555  2.0354  4.8013  0.8375  16.096  5.3785 21.902  1.9119 -5.806124      5.708253  
1 1 1 3  14 6  o 49.398  0.9681 24.415  0.9466  24.482  1.4471  24.365  1.2514  49.453  1.4631 49.342  1.2681 0.1115990      1.936153  
1 1 1 3  14 7  o 85.544  1.1007 73.589  1.8565  71.624  2.8573  75.024  2.4422  84.538  1.6900 86.550  1.4109 -2.012100      2.201496  
1 1 1 3  14 8  o 47.208  1.4487 22.403  1.3640  20.281  1.9106  24.608  1.9479  44.918  2.1268 49.497  1.9676 -4.578873      2.897367  
1 1 1 3  14 9  o 55.927  1.3386 31.622  1.4771  31.208  2.2751  31.924  1.9420  55.567  2.0472 56.287  1.7251 -0.7203789     2.677115  
1 1 1 3  14 10 o 18.549  3.3136 4.0524  1.2239  4.4142  1.8494  3.7704  1.6324  19.216  4.8171 17.882  4.5516 1.333755       6.627286  
1 1 1 3  15 0  o 117.210 2.2316 138.074 5.2128  139.804 7.1787  136.145 7.5817  118.006 3.0462 116.414 3.2620 -0.000000      0.000000  
1 1 1 3  15 1  o 93.118  1.8052 0.0000  0.0000  ?       ?       86.823  3.3620  ?       ?      93.118  1.8052 ?              ?         
1 1 1 3  15 2  o 133.301 2.1397 179.644 5.1516  174.985 9.5761  181.542 6.1113  131.984 3.6278 134.618 2.2699 -2.634521      4.279372  
1 1 1 3  15 3  o 197.299 2.7760 391.867 10.555  388.331 17.394  393.927 13.279  196.466 4.4266 198.132 3.3511 -1.665695      5.551993  
1 1 1 3  15 4  o 145.548 2.1473 214.557 5.9568  204.777 9.9654  219.993 7.4304  142.889 3.4871 148.208 2.5067 -5.319641      4.294610  
1 1 1 3  15 5  o 75.898  0.9284 57.460  1.3762  58.438  2.2064  56.837  1.7607  76.421  1.4436 75.375  1.1680 1.046127       1.856897  
1 1 1 3  15 6  o 42.408  1.0448 17.946  0.8638  18.255  1.3915  17.753  1.1018  42.698  1.6295 42.117  1.3081 0.5815239      2.089570  
1 1 1 3  15 7  o 76.737  1.3736 60.891  1.9107  54.527  3.4503  63.706  2.2947  73.711  2.3404 79.762  1.4385 -6.051064      2.747131  
1 1 1 3  15 8  o 61.118  1.1249 37.214  1.3679  40.019  2.0656  35.024  1.8256  63.149  1.6355 59.088  1.5448 4.061184       2.249735  
1 1 1 3  15 9  o 55.129  1.3625 30.324  1.4720  32.817  2.3655  28.750  1.8803  56.899  2.0787 53.358  1.7620 3.541107       2.725006  
1 1 1 3  15 10 o 22.900  2.8698 5.9781  1.2772  5.7887  1.8895  6.1374  1.7330  22.212  4.4101 23.588  3.6735 -1.376213      5.739653  
1 1 1 3  16 0  o 68.763  1.4967 47.449  2.0532  47.558  2.9498  47.346  2.8595  68.836  2.1472 68.690  2.0857 -0.000000      0.000000  
1 1 1 3  16 1  o 35.413  1.5888 0.0000  0.0000  ?       ?       12.551  1.1253  ?       ?      35.413  1.5888 ?              ?         
1 1 1 3  16 2  o 65.984  1.1895 42.449  1.4525  46.535  2.6629  40.718  1.7330  68.176  1.9530 63.792  1.3584 4.384232       2.378912  
1 1 1 3  16 3  o 77.510  1.2875 61.278  1.8410  57.116  3.2621  63.224  2.2301  75.527  2.1595 79.492  1.4027 -3.964867      2.575089  
1 1 1 3  16 4  o 74.190  1.3187 55.420  1.8354  54.126  3.1914  56.059  2.2435  73.528  2.1702 74.852  1.4986 -1.323769      2.637372  
1 1 1 3  16 5  o 68.835  0.9130 47.294  1.2361  48.103  1.9398  46.741  1.6039  69.325  1.3990 68.346  1.1734 0.9791565      1.825966  
1 1 1 3  16 6  o 137.133 1.4511 187.249 3.8992  194.425 6.2196  182.603 5.0048  139.256 2.2332 135.010 1.8535 4.245941       2.902154  
1 1 1 3  16 7  o 22.612  2.3762 5.5375  0.9836  4.1065  1.5396  6.5242  1.2784  19.760  4.0354 25.464  2.5103 -5.704729      4.752466  
1 1 1 3  16 8  o 30.752  1.9088 9.7062  1.1604  8.5681  1.7046  10.689  1.5842  29.011  2.9378 32.493  2.4378 -3.482647      3.817557  
1 1 1 3  16 9  o 15.565  3.3579 2.7338  1.2532  0.9707  2.0053  3.8637  1.6053  12.512  5.0912 18.618  4.3795 -6.106497      6.715720  
1 1 1 3  16 10 o 12.565  3.4544 1.5711  1.2314  2.3857  1.9599  1.0398  1.5829  14.020  5.2229 11.111  4.5226 2.909016       6.908887  
1 1 1 3  17 0  o 82.193  1.6001 67.725  2.6228  66.975  3.6146  68.560  3.8117  81.716  2.2153 82.670  2.3094 -0.000000      0.000000  
1 1 1 3  17 1  o 142.915 2.7677 0.0000  0.0000  ?       ?       204.740 7.9109  ?       ?      142.915 2.7677 ?              ?         
1 1 1 3  17 2  o 115.225 1.6900 133.393 3.3239  132.151 6.7750  133.786 3.8145  114.826 2.9501 115.625 1.6495 -0.7990952     3.379960  
1 1 1 3  17 3  o 21.306  3.0685 4.6611  1.2850  3.5514  1.7838  5.8583  1.8527  18.451  4.7920 24.161  3.8341 -5.710545      6.137017  
1 1 1 3  17 4  o 48.280  1.4838 23.267  1.3974  23.698  2.2484  22.995  1.7838  48.635  2.3115 47.925  1.8611 0.7103615      2.967619  
1 1 1 3  17 5  o 126.371 1.5472 159.995 3.8970  159.075 5.2886  161.089 5.7644  125.985 2.0989 126.756 2.2738 -0.7705765     3.094440  
1 1 1 3  17 6  o 101.582 1.1532 103.386 2.2891  103.438 3.6488  103.353 2.9395  101.581 1.7960 101.583 1.4468 -0.1411438E-02 2.306306  
1 1 1 3  17 7  o 36.974  1.4411 14.065  1.0397  11.620  1.5587  16.025  1.3954  33.986  2.2931 39.962  1.7459 -5.975986      2.882103  
1 1 1 3  17 8  o 27.937  1.8624 8.0217  1.0254  7.1968  1.5361  8.6848  1.3772  26.583  2.8893 29.292  2.3508 -2.708982      3.724801  
1 1 1 3  17 9  o 10.499  3.2166 0.0639  1.2642  -0.7011 1.9361  0.6324  1.6692  9.9171  4.5023 11.080  4.5950 -1.163113      6.433127  
1 1 1 3  17 10 o 23.761  2.9093 6.7151  1.3291  6.6544  2.0453  6.7595  1.7486  23.138  4.5828 24.385  3.5854 -1.246475      5.818654  
1 1 1 3  18 0  o 169.818 3.1515 289.750 10.678  287.520 15.382  291.825 14.836  169.169 4.5536 170.467 4.3579 -0.000000      0.000000  
1 1 1 3  18 1  o 77.862  1.6167 0.0000  0.0000  ?       ?       60.662  2.5176  ?       ?      77.862  1.6167 ?              ?         
1 1 1 3  18 2  o 103.283 1.6605 108.260 2.8447  104.232 5.9965  109.429 3.2314  101.987 2.9398 104.578 1.5450 -2.590912      3.321075  
1 1 1 3  18 3  o 38.981  1.8240 15.248  1.4191  15.635  1.9603  14.823  2.0570  39.504  2.4812 38.458  2.6743 1.045788       3.648027  
1 1 1 3  18 4  o 56.047  1.3920 31.685  1.4503  30.902  2.5647  32.053  1.7584  55.514  2.3100 56.581  1.5539 -1.066612      2.783989  
1 1 1 3  18 5  o 27.498  1.9011 8.4395  0.8822  9.4324  1.0431  5.9446  1.6535  30.689  1.6996 24.307  3.4013 6.381681       3.802240  
1 1 1 3  18 6  o 26.906  1.5764 7.2442  0.8377  8.9174  1.2268  5.7824  1.1466  29.816  2.0573 23.997  2.3892 5.819328       3.152873  
1 1 1 3  18 7  o 53.666  1.0771 28.807  1.1453  29.584  1.7531  28.229  1.5128  54.283  1.6148 53.049  1.4259 1.234173       2.154188  
1 1 1 3  18 8  o 44.679  1.2149 19.488  1.0614  23.344  1.7386  17.197  1.3400  48.064  1.8086 41.295  1.6225 6.768845       2.429738  
1 1 1 3  18 9  o 26.510  2.2193 7.6145  1.1520  6.9385  1.7644  8.1168  1.5210  25.264  3.4919 27.756  2.7399 -2.491743      4.438573  
1 1 1 3  19 0  o 92.136  1.8292 85.206  3.3619  86.281  4.6749  84.054  4.8380  92.747  2.5244 91.526  2.6479 -0.000000      0.000000  
1 1 1 3  19 1  o 131.232 2.5364 0.0000  0.0000  ?       ?       172.514 6.6571  ?       ?      131.232 2.5364 ?              ?         
1 1 1 3  19 2  o 48.595  1.2930 24.267  1.0745  22.433  2.1454  24.882  1.2415  47.322  2.2668 49.868  1.2448 -2.546074      2.586056  
1 1 1 3  19 3  o 109.284 1.9701 120.731 4.2644  112.725 6.3631  127.259 5.7457  105.938 3.0032 112.630 2.5507 -6.691605      3.940237  
1 1 1 3  19 4  o 94.536  1.6613 91.104  2.9920  84.393  4.9676  94.924  3.7482  91.720  2.7080 97.351  1.9251 -5.630577      3.322531  
1 1 1 3  19 5  o 40.793  1.0200 16.647  0.8317  17.298  1.1997  16.045  1.1540  41.560  1.4433 40.026  1.4415 1.533760       2.039917  
1 1 1 3  19 6  o 58.821  0.9445 34.275  1.1029  37.894  1.6905  31.593  1.4552  61.490  1.3746 56.152  1.2958 5.337589       1.889092  
1 1 1 3  19 7  o 49.625  1.0599 24.423  1.0418  27.002  1.6144  22.582  1.3638  51.832  1.5573 47.417  1.4381 4.414326       2.119771  
1 1 1 3  19 8  o 26.151  1.9036 6.9968  0.9830  7.2999  1.5287  6.7832  1.2835  26.578  2.8759 25.723  2.4948 0.8548489      3.807199  
1 1 1 3  19 9  o 8.4839  2.7399 -0.6763 0.9696  0.2236  1.6932  -1.1155 1.1827  10.105  4.4187 6.8625  3.2409 3.242902       5.479785  
1 1 1 3  20 0  o 157.884 3.0782 250.875 9.6707  251.277 13.155  250.403 14.266  158.063 4.1676 157.705 4.5312 -0.000000      0.000000  
1 1 1 3  20 1  o 98.864  1.9240 0.0000  0.0000  ?       ?       97.905  3.8043  ?       ?      98.864  1.9240 ?              ?         
1 1 1 3  20 2  o 58.057  1.3986 34.390  1.3193  32.717  2.8518  34.846  1.4882  57.107  2.4969 59.006  1.2610 -1.899174      2.797257  
1 1 1 3  20 3  o 73.215  1.7725 55.699  2.4672  46.703  3.9854  61.289  3.1416  68.212  2.9214 78.218  2.0083 -10.00602      3.545062  
1 1 1 3  20 4  o 30.198  2.9179 10.898  1.4179  6.3441  2.5337  12.975  1.7110  24.455  5.3283 35.940  2.3803 -11.48553      5.835829  
1 1 1 3  20 5  o 55.628  1.7257 30.646  1.7358  32.207  3.2808  30.039  2.0455  56.535  2.9016 54.721  1.8690 1.814545       3.451409  
1 1 1 3  20 6  o 9.1888  3.1713 -5.1123 1.9403  -7.4841 2.9488  -3.3012 2.5768  8.5692  4.2711 9.8084  4.6889 -1.239148      6.342547  
1 1 1 3  20 7  o 19.118  3.4854 2.5585  1.0523  7.1699  2.8151  1.8095  1.1345  25.160  5.7220 13.077  3.9812 12.08291       6.970771  
1 1 1 3  20 8  o 15.345  2.9170 2.7012  0.9133  2.3775  1.4277  2.9254  1.1881  14.494  4.4769 16.195  3.7408 -1.700569      5.834087  
1 1 1 3  20 9  o 12.033  3.0792 1.6613  0.9495  1.7070  1.4313  1.6254  1.2690  12.182  4.4762 11.884  4.2296 0.2980995      6.158406  
1 1 1 3  21 0  o 151.649 3.0082 231.002 9.0958  220.540 12.478  242.863 13.287  147.993 4.2235 155.304 4.2848 -0.000000      0.000000  
1 1 1 3  21 1  o 61.690  1.5615 0.0000  0.0000  ?       ?       38.101  1.9265  ?       ?      61.690  1.5615 ?              ?         
1 1 1 3  21 2  o 103.945 1.5521 102.931 3.0235  123.517 5.5057  94.041  3.6179  110.989 2.4803 96.901  1.8668 14.08784       3.104297  
1 1 1 3  21 3  o 80.838  1.7494 65.859  2.8195  61.918  4.0664  69.508  3.9128  78.483  2.5906 83.192  2.3516 -4.709068      3.498802  
1 1 1 3  21 4  o 18.795  3.9124 3.1706  1.5771  5.5794  2.6644  1.8715  1.9566  22.922  5.8034 14.668  5.2488 8.253890       7.824877  
1 1 1 3  21 5  o 51.991  1.8955 26.962  1.8530  28.089  3.2571  26.422  2.2532  52.719  3.0891 51.264  2.1977 1.454529       3.791082  
1 1 1 3  21 6  o 38.681  2.2795 14.846  1.6557  16.580  2.9592  14.056  1.9976  40.151  3.6851 37.211  2.6841 2.940140       4.559023  
1 1 1 3  21 7  o 12.669  2.8377 1.6273  0.7991  2.0732  1.2560  1.3242  1.0357  13.873  4.1821 11.466  3.8367 2.406816       5.675410  
1 1 1 3  21 8  o 16.228  2.8408 3.0014  0.9086  3.4397  1.4153  2.6942  1.1850  17.161  4.1607 15.295  3.8691 1.866482       5.681668  
1 1 1 3  22 0  o 15.237  4.2913 3.0855  1.4874  1.2559  2.0468  5.1331  2.1653  10.191  6.0061 20.284  6.1310 -0.000000      0.000000  
1 1 1 3  22 1  o 40.868  1.8977 0.0000  0.0000  ?       ?       16.746  1.5511  ?       ?      40.868  1.8977 ?              ?         
1 1 1 3  22 2  o 70.918  1.6093 50.252  2.0462  51.030  3.8902  49.955  2.4060  71.235  2.7305 70.601  1.7039 0.6334686      3.218570  
1 1 1 3  22 3  o 109.972 1.7816 125.060 3.3634  114.378 6.6535  128.726 3.8981  106.598 3.1209 113.345 1.7196 -6.746437      3.563229  
1 1 1 3  22 4  f 14.887  4.2384 1.1385  1.9609  1.7921  2.6419  0.3368  2.9262  15.607  5.9981 14.166  5.9900 1.441093       8.476888  
1 1 1 3  22 5  o 48.048  1.8837 23.061  1.7229  24.518  2.9652  22.318  2.1169  49.084  3.0206 47.012  2.2514 2.071934       3.767366  
1 1 1 3  22 6  o 46.238  1.7872 22.101  1.1463  21.383  3.0211  22.222  1.2390  45.464  3.3226 47.013  1.3177 -1.548607      3.574326  
1 1 1 3  22 7  o 35.950  1.5784 13.581  1.0747  14.419  1.3479  12.119  1.7807  37.668  1.7892 34.232  2.6009 3.435959       3.156890  
1 1 1 3  22 8  o 14.635  2.8127 2.6186  0.8620  2.0163  1.3017  3.0890  1.1503  12.982  4.3013 16.289  3.6255 -3.307673      5.625368  
1 1 1 3  23 0  o 146.739 2.8598 216.791 8.3710  220.140 12.141  213.756 11.558  147.802 4.1141 145.676 3.9734 -0.000000      0.000000  
1 1 1 3  23 1  o 94.544  2.0726 0.0000  0.0000  ?       ?       89.635  3.9190  ?       ?      94.544  2.0726 ?              ?         
1 1 1 3  23 2  o 60.543  1.6699 37.164  1.8014  36.132  3.4208  37.560  2.1190  59.884  2.8562 61.202  1.7312 -1.317463      3.339839  
1 1 1 3  23 3  o 64.855  1.5151 44.223  1.6728  38.555  3.3048  46.175  1.9396  61.837  2.6722 67.872  1.4289 -6.034836      3.030225  
1 1 1 3  23 4  o 52.922  1.8755 28.358  1.9779  27.960  2.9118  28.699  2.6951  52.550  2.7705 53.294  2.5285 -0.7443237     3.750929  
1 1 1 3  23 5  o 20.542  3.7391 4.7270  1.4679  4.1914  2.6962  4.9525  1.7499  19.589  6.1730 21.494  4.2211 -1.905649      7.478195  
1 1 1 3  23 6  o 32.643  2.6400 11.706  1.4952  10.181  2.8382  12.292  1.7592  30.657  4.6290 34.629  2.5400 -3.971512      5.280080  
1 1 1 3  23 7  o 14.968  3.1655 2.6829  0.9962  2.8433  1.1948  2.3172  1.8042  15.746  3.8261 14.190  5.0440 1.556443       6.330920  
1 1 1 3  24 0  o 5.4442  2.8200 -4.7600 1.6607  -5.4290 2.2892  -4.0166 2.4129  5.0335  3.7191 5.8549  4.2400 -0.000000      0.000000  
1 1 1 3  24 1  o 24.027  3.3703 0.0000  0.0000  ?       ?       5.8495  1.6195  ?       ?      24.027  3.3703 ?              ?         
1 1 1 3  24 2  o 82.942  1.6114 67.016  2.5065  75.432  4.5038  63.240  3.0168  86.522  2.6027 79.363  1.9007 7.159599       3.222813  
1 1 1 3  24 3  o 42.403  1.7740 18.873  1.2946  16.794  2.5281  19.611  1.5071  40.634  3.1108 44.171  1.7060 -3.536358      3.547912  
1 1 1 3  24 4  o 72.874  1.8077 54.118  2.5867  52.318  4.0244  55.385  3.3765  71.734  2.8051 74.013  2.2810 -2.279121      3.615479  
1 1 1 3  24 5  o 10.816  3.3963 -0.3178 1.4027  -0.9956 2.4774  0.0020  1.7018  11.249  5.1023 10.383  4.4839 0.8656397      6.792529  
1 1 1 3  24 6  o 20.104  4.0338 5.1973  1.6153  4.0917  3.3264  5.5385  1.8478  18.164  6.7968 22.043  4.3462 -3.878557      8.067590  
1 1 1 3  24 7  o 15.376  3.6310 2.5713  0.8970  3.5918  3.2637  2.4879  0.9329  15.974  6.4969 14.778  3.2448 1.196438       7.262096  
1 1 1 3  25 0  o 30.658  3.4141 10.148  1.8976  10.024  2.4180  10.347  3.0617  30.700  4.0493 30.616  5.4979 -0.000000      0.000000  
1 1 1 3  25 1  o 34.134  2.1305 11.730  1.3547  12.140  2.4179  11.543  1.6355  34.468  3.5075 33.800  2.4194 0.6682434      4.260989  
1 1 1 3  25 2  o 62.508  1.5375 40.632  1.7845  36.151  3.0782  42.901  2.1901  59.710  2.5777 65.306  1.6768 -5.596088      3.075031  
1 1 1 3  25 3  o 68.890  1.0669 47.722  1.4690  45.816  2.0813  49.615  2.0737  67.510  1.5415 70.269  1.4755 -2.758644      2.133850  
1 1 1 3  25 4  o 12.516  3.8642 -0.1425 1.8247  -0.6577 2.4438  0.5068  2.7433  11.517  5.1522 13.515  5.7605 -1.998222      7.728408  
1 1 1 3  25 5  o 38.736  2.1369 16.086  1.5682  14.124  2.5761  17.241  1.9766  36.514  3.5275 40.957  2.4129 -4.443302      4.273862  
1 1 1 3  25 6  o 18.294  3.8853 3.8388  1.4221  5.8431  2.6826  3.0554  1.6772  20.798  6.0732 15.791  4.8474 5.007142       7.770526  
1 1 1 3  26 0  o 6.6906  4.7391 -2.4287 2.4172  -2.4287 2.4172  -2.4287 2.4172  6.6906  4.7391 6.6906  4.7391 -0.000000      0.000000  
1 1 1 3  26 1  o 30.052  2.4098 9.1851  1.3884  9.5616  2.3392  8.9804  1.7252  30.419  3.8450 29.686  2.9058 0.7329617      4.819529  
1 1 1 3  26 2  o 27.799  2.4376 8.1784  1.2561  7.4986  2.1840  8.5144  1.5354  26.723  4.0863 28.875  2.6587 -2.152020      4.875104  
1 1 1 3  26 3  o 46.193  1.0719 21.311  0.9851  19.788  1.3132  23.270  1.4896  44.330  1.4812 48.057  1.5498 -3.726852      2.143800  
1 1 1 3  26 4  o 18.839  3.1467 4.6738  1.3529  0.5783  2.3929  6.5980  1.6402  12.605  5.3766 25.072  3.2709 -12.46726      6.293386  
1 1 1 3  26 5  o 26.414  4.0158 8.8172  2.0559  8.7018  2.9669  8.9238  2.8516  26.081  5.8350 26.746  5.5191 -0.6649609     8.031672  
1 1 1 3  26 6  o 37.469  2.4877 14.838  1.5675  17.938  3.3526  13.970  1.7732  38.690  4.3327 36.249  2.4459 2.441338       4.975379  
1 1 1 3  27 0  o 81.814  2.6596 67.886  4.3418  67.886  4.3418  67.886  4.3418  81.814  2.6596 81.814  2.6596 -0.000000      0.000000  
1 1 1 3  27 1  o 48.711  1.6372 23.984  1.4899  24.589  2.6384  23.701  1.8053  49.012  2.6916 48.410  1.8646 0.6026192      3.274378  
1 1 1 3  27 2  o 60.298  1.5422 37.449  1.7848  35.634  2.9321  38.518  2.2496  58.952  2.4869 61.644  1.8247 -2.691933      3.084462  
1 1 1 3  27 3  o 10.432  2.7797 0.8763  0.7691  0.6489  0.9654  1.2714  1.2725  9.3081  3.6156 11.556  4.2231 -2.247917      5.559438  
1 1 1 3  27 4  o 28.728  2.5030 9.1854  1.2529  8.5706  2.3949  9.4171  1.4701  27.421  4.3669 30.035  2.4474 -2.613543      5.005981  
1 1 1 3  27 5  o 13.054  3.8730 1.5455  1.8003  2.7178  2.3633  -0.0754 2.7790  14.549  5.6559 11.558  5.2926 2.991230       7.746057  
1 1 1 3  28 0  o 76.404  2.7576 59.727  4.2019  59.727  4.2019  59.727  4.2019  76.404  2.7576 76.404  2.7576 -0.000000      0.000000  
1 1 1 3  28 1  o 47.819  1.8984 24.502  1.5987  22.126  3.0098  25.435  1.8869  45.693  3.2935 49.945  1.8890 -4.252056      3.796781  
1 1 1 3  28 2  o 37.176  1.8020 14.106  1.2690  15.456  2.2158  13.448  1.5480  38.240  2.8973 36.112  2.1433 2.127537       3.603918  
1 1 1 3  28 3  o 12.553  2.7402 1.7312  0.7233  1.6052  0.8823  1.9894  1.2629  11.953  3.4805 13.154  4.2333 -1.201432      5.480356  
1 1 1 3  28 4  o 25.416  2.9397 8.0517  1.2296  6.6596  2.3458  8.5790  1.4438  22.467  5.3000 28.365  2.5450 -5.898304      5.879335  
1 1 1 3  29 0  o 30.271  5.1223 10.614  2.8627  10.614  2.8627  10.614  2.8627  30.271  5.1223 30.271  5.1223 -0.000000      0.000000  
1 1 1 3  29 1  o 26.385  2.7432 8.2417  1.2601  6.7791  2.1954  8.9603  1.5388  23.652  4.8082 29.118  2.6423 -5.466360      5.486386  
1 1 1 3  29 2  o 24.042  2.7287 6.5421  1.2414  7.0386  2.0374  6.2490  1.5656  24.260  4.3575 23.825  3.2856 0.4347820      5.457390  
1 1 1 3  29 3  o 34.424  1.2468 11.953  0.8483  10.119  1.1071  14.560  1.3201  31.297  1.7687 37.550  1.7578 -6.252430      2.493621  
1 1 1 3  30 0  o 7.2222  4.9704 -0.6837 2.2304  -0.6837 2.2304  -0.6837 2.2304  7.2222  4.9704 7.2222  4.9704 -0.000000      0.000000  
1 1 1 3  30 1  o 11.715  3.3892 1.0546  1.2066  2.3325  2.1012  0.4259  1.4738  13.713  5.3326 9.7177  4.1844 3.995078       6.778318  
1 1 1 4  1  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  1  1  o 194.369 2.6654 386.085 9.7737  402.950 12.121  354.737 16.525  200.621 3.0209 188.117 4.3922 12.50438       5.330772  
1 1 1 4  1  2  o 273.599 2.9396 749.589 16.084  764.417 22.877  735.096 22.617  276.276 4.1402 270.923 4.1741 5.353668       5.879177  
1 1 1 4  1  3  o 248.118 2.6448 616.581 13.116  642.375 18.560  590.848 18.538  253.310 3.6634 242.926 3.8156 10.38319       5.289545  
1 1 1 4  1  4  o 122.414 1.1870 148.368 2.8578  158.055 4.5289  141.960 3.6837  125.697 1.8015 119.131 1.5461 6.566116       2.373984  
1 1 1 4  1  5  o 97.258  0.9085 93.530  1.6820  98.223  2.8897  91.124  2.0686  99.074  1.4583 95.441  1.0837 3.632896       1.816921  
1 1 1 4  1  6  o 56.215  0.7334 31.517  0.7892  31.952  1.3287  31.281  0.9809  56.510  1.1756 55.920  0.8771 0.5894470      1.466757  
1 1 1 4  1  7  o 97.486  1.0743 96.729  1.9622  90.333  3.3793  99.982  2.4101  95.002  1.7786 99.971  1.2054 -4.969124      2.148544  
1 1 1 4  1  8  f 95.411  1.0504 91.578  1.8885  89.737  3.2584  92.509  2.3174  94.671  1.7209 96.152  1.2051 -1.481125      2.100890  
1 1 1 4  1  9  o 27.119  2.1119 7.6920  1.0497  6.6563  1.8393  8.1924  1.2783  25.671  3.5824 28.566  2.2375 -2.895247      4.223751  
1 1 1 4  1  10 o 16.985  3.4905 2.8286  1.1670  3.6855  2.1780  2.4835  1.3822  18.627  5.4828 15.343  4.3211 3.284496       6.980928  
1 1 1 4  1  11 o 29.716  2.3339 9.1819  1.3121  9.2383  2.2511  9.1528  1.6148  29.591  3.8037 29.841  2.7057 -0.2499905     4.667824  
1 1 1 4  1  12 o 17.244  3.6583 4.2228  1.3100  2.8346  3.1397  4.5155  1.4414  14.885  6.2449 19.604  3.8124 -4.719077      7.316614  
1 1 1 4  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  2  1  o 225.083 3.4698 507.950 15.615  525.264 22.236  491.103 21.934  228.873 4.8578 221.293 4.9558 7.579803       6.939584  
1 1 1 4  2  2  o 310.348 3.3567 965.060 20.826  929.484 29.359  1001.09 29.548  304.581 4.8195 316.114 4.6736 -11.53329      6.713410  
1 1 1 4  2  3  o 436.985 4.7099 1916.86 41.162  1896.44 58.012  1937.56 58.414  434.639 6.6736 439.332 6.6481 -4.692932      9.419868  
1 1 1 4  2  4  o 120.967 1.3033 146.380 3.1530  145.627 4.4322  147.152 4.4862  120.652 1.8368 121.282 1.8495 -0.6299210     2.606590  
1 1 1 4  2  5  o 98.562  0.9261 95.931  1.7377  101.280 2.9889  93.201  2.1357  100.602 1.4855 96.521  1.1063 4.080498       1.852236  
1 1 1 4  2  6  o 44.643  0.7337 19.611  0.6305  21.122  1.0623  18.789  0.7835  45.946  1.1560 43.339  0.9039 2.606560       1.467439  
1 1 1 4  2  7  o 68.554  0.9451 46.576  1.1718  48.056  2.2056  45.994  1.3831  69.298  1.5914 67.809  1.0198 1.489021       1.890121  
1 1 1 4  2  8  o 115.365 1.2155 133.302 2.6338  133.147 4.5952  133.378 3.2141  115.290 1.9929 115.441 1.3921 -0.1506729     2.430947  
1 1 1 4  2  9  o 38.683  1.6035 15.659  1.1636  13.009  1.9272  17.179  1.4596  35.968  2.6790 41.398  1.7629 -5.429813      3.207006  
1 1 1 4  2  10 o 16.452  3.4457 2.9684  1.2111  1.8660  2.1858  3.4568  1.4548  14.883  5.5213 18.022  4.1238 -3.138824      6.891348  
1 1 1 4  2  11 o 21.562  3.2360 5.1172  1.2960  5.4102  2.2287  4.9675  1.5930  21.741  5.1900 21.383  3.8667 0.3574123      6.472072  
1 1 1 4  2  12 f 17.668  3.5586 4.1105  1.2530  4.0175  2.4111  4.1449  1.4666  16.777  5.8439 18.559  4.0626 -1.781855      7.117275  
1 1 1 4  3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  3  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  3  2  o 372.914 3.9820 1394.12 29.699  1386.59 41.958  1401.68 42.043  371.903 5.6410 373.925 5.6219 -2.021423      7.964048  
1 1 1 4  3  3  o 162.695 1.7537 264.852 5.7062  263.579 8.0639  266.129 8.0758  162.304 2.4842 163.087 2.4759 -0.7833710     3.507338  
1 1 1 4  3  4  o 236.135 2.2818 556.195 10.565  569.190 16.766  547.637 13.606  238.383 3.5166 233.887 2.9086 4.497055       4.563592  
1 1 1 4  3  5  o 181.632 1.7636 329.741 6.2910  334.982 9.9164  326.211 8.1384  182.802 2.7123 180.461 2.2549 2.341202       3.527224  
1 1 1 4  3  6  o 38.690  0.7919 14.884  0.5634  15.213  1.0284  14.742  0.6735  38.990  1.3188 38.390  0.8771 0.5999680      1.583883  
1 1 1 4  3  7  o 87.800  1.0003 77.770  1.6594  75.153  2.8372  79.130  2.0457  86.661  1.6369 88.940  1.1501 -2.278984      2.000553  
1 1 1 4  3  8  o 172.866 1.7410 300.929 5.6299  296.022 9.8598  303.303 6.8578  171.730 2.8707 174.002 1.9706 -2.271896      3.482021  
1 1 1 4  3  9  o 46.910  1.4916 22.480  1.2590  21.146  2.3333  23.028  1.4954  45.875  2.5431 47.945  1.5595 -2.069511      2.983212  
1 1 1 4  3  10 o 13.324  3.6046 0.8477  1.3932  2.5905  2.2037  -0.3128 1.7982  16.263  5.5943 10.384  4.5471 5.878370       7.209157  
1 1 1 4  3  11 o 19.628  3.1681 4.3993  1.1834  3.9406  1.9710  4.6578  1.4799  18.529  5.1411 20.727  3.7035 -2.198057      6.336118  
1 1 1 4  3  12 o 16.097  4.1582 3.4919  1.5072  3.2962  4.2043  3.5208  1.6146  15.587  6.8826 16.606  4.6681 -1.018167      8.316356  
1 1 1 4  4  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  4  1  o 179.608 2.4020 323.220 8.1374  322.055 14.071  323.806 9.9747  179.334 3.9231 179.883 2.7725 -0.5495605     4.803902  
1 1 1 4  4  2  o 147.025 1.5828 216.243 4.6543  217.526 6.5949  214.969 6.5696  147.460 2.2362 146.590 2.2408 0.8694000      3.165695  
1 1 1 4  4  3  o 228.449 2.4417 522.646 11.153  527.872 15.647  517.247 15.903  229.614 3.4072 227.284 3.4984 2.330124       4.883485  
1 1 1 4  4  4  o 143.658 1.4064 206.458 3.9611  206.772 6.2559  206.248 5.1177  143.740 2.1761 143.576 1.7822 0.1640320      2.812790  
1 1 1 4  4  5  o 58.526  0.6703 34.325  0.7691  33.948  1.2112  34.580  0.9955  58.254  1.0396 58.798  0.8466 -0.5440254     1.340696  
1 1 1 4  4  6  o 100.851 1.0750 101.937 2.0895  101.265 3.4461  102.328 2.6276  100.576 1.7132 101.126 1.2992 -0.5495987     2.150066  
1 1 1 4  4  7  o 90.987  1.0266 84.180  1.7482  78.926  3.0203  86.827  2.1439  88.809  1.7004 93.166  1.1506 -4.357323      2.053121  
1 1 1 4  4  8  o 29.417  2.0273 8.1828  1.1564  11.608  1.9068  6.1901  1.4545  34.005  2.8036 24.828  2.9290 9.176989       4.054581  
1 1 1 4  4  9  o 49.813  1.3745 24.062  1.2967  27.385  2.2892  22.492  1.5735  52.245  2.1908 47.381  1.6605 4.863224       2.748977  
1 1 1 4  4  10 o 19.956  3.3435 4.6611  1.2964  2.7856  2.3598  5.4718  1.5515  16.761  5.7868 23.150  3.3509 -6.389605      6.686997  
1 1 1 4  4  11 o 27.359  2.3559 7.8949  1.2516  7.6371  2.0036  8.0599  1.6028  26.827  3.7342 27.890  2.8735 -1.062183      4.711844  
1 1 1 4  4  12 o 11.125  3.3291 0.9361  1.2662  -0.2172 2.3944  1.3838  1.4919  10.743  4.9168 11.507  4.4896 -0.7634668     6.658123  
1 1 1 4  5  0  o 265.733 5.9761 708.303 31.725  708.303 31.725  708.303 31.725  265.733 5.9761 265.733 5.9761 -0.000000      0.000000  
1 1 1 4  5  1  o 255.389 3.4000 656.538 16.540  643.217 27.904  663.754 20.536  253.308 5.5078 257.469 3.9881 -4.161392      6.800080  
1 1 1 4  5  2  o 180.911 1.9630 327.694 7.0973  334.709 9.9184  320.333 10.160  182.899 2.7114 178.923 2.8392 3.975845       3.925964  
1 1 1 4  5  3  o 77.780  0.7726 59.814  1.1792  63.967  1.8841  57.140  1.5119  79.973  1.1780 75.587  1.0001 4.385941       1.545258  
1 1 1 4  5  4  o 114.318 1.1116 129.540 2.4954  137.003 3.9690  124.662 3.2091  117.009 1.6960 111.626 1.4374 5.383804       2.223219  
1 1 1 4  5  5  o 111.017 1.1182 123.486 2.4135  122.826 3.8955  123.897 3.0748  110.764 1.7585 111.270 1.3817 -0.5060883     2.236347  
1 1 1 4  5  6  o 34.907  1.0808 12.730  0.6926  10.781  1.2034  13.695  0.8470  32.815  1.8336 36.998  1.1446 -4.182926      2.161502  
1 1 1 4  5  7  o 149.657 1.5131 227.368 4.2297  215.261 7.3554  233.350 5.1700  146.608 2.5085 152.706 1.6928 -6.097778      3.026259  
1 1 1 4  5  8  o 36.995  1.4183 13.693  0.9440  13.763  1.7805  13.666  1.1134  37.044  2.4032 36.946  1.5069 0.9796524E-01  2.836524  
1 1 1 4  5  9  o 66.601  1.3694 44.895  1.8061  40.007  2.6467  49.155  2.4707  63.162  2.0952 70.040  1.7638 -6.878601      2.738724  
1 1 1 4  5  10 o 25.070  2.9784 7.0080  1.2508  5.8169  2.3967  7.4539  1.4664  23.040  5.3070 27.099  2.7056 -4.058453      5.956892  
1 1 1 4  5  11 o 20.844  3.1590 4.9462  1.2585  4.3320  2.0708  5.3059  1.5848  19.285  5.2351 22.402  3.5372 -3.117067      6.318094  
1 1 1 4  6  0  o 26.466  0.6136 7.0157  0.3244  7.0157  0.3244  7.0157  0.3244  26.466  0.6136 26.466  0.6136 -0.000000      0.000000  
1 1 1 4  6  1  o 341.693 5.3229 1170.68 36.334  1135.90 49.952  1209.74 52.946  336.333 7.4259 347.052 7.6280 -10.71994      10.64571  
1 1 1 4  6  2  o 327.423 3.5741 1075.42 23.383  1103.35 32.659  1046.04 33.495  331.808 4.9213 323.038 5.1844 8.769989       7.148267  
1 1 1 4  6  3  o 47.565  0.5635 22.417  0.5249  23.628  0.8413  21.646  0.6717  48.607  0.8654 46.524  0.7218 2.082912       1.126921  
1 1 1 4  6  4  o 120.608 1.1808 145.114 2.7950  147.978 4.4199  143.205 3.6079  121.588 1.8176 119.629 1.5079 1.958778       2.361682  
1 1 1 4  6  5  o 84.929  0.8982 71.601  1.4836  74.596  2.4189  69.795  1.8785  86.335  1.4009 83.522  1.1245 2.812653       1.796372  
1 1 1 4  6  6  o 78.550  0.9241 61.627  1.4053  62.161  2.3010  61.308  1.7747  78.816  1.4597 78.284  1.1335 0.5321503      1.848149  
1 1 1 4  6  7  o 94.245  1.0852 89.596  1.9855  85.766  3.1843  92.033  2.5396  92.577  1.7198 95.914  1.3239 -3.336586      2.170341  
1 1 1 4  6  8  o 80.550  1.0517 64.886  1.5721  65.152  2.8100  64.764  1.8967  80.653  1.7421 80.447  1.1788 0.2055359      2.103445  
1 1 1 4  6  9  o 65.269  1.3136 39.876  1.5439  49.252  3.0400  36.617  1.7923  70.070  2.1693 60.467  1.4820 9.602989       2.627190  
1 1 1 4  6  10 o 19.808  3.3128 4.0488  1.2266  4.9304  2.1814  3.6411  1.4833  21.208  5.1802 18.409  4.1309 2.799255       6.625587  
1 1 1 4  6  11 o 16.039  3.9037 2.7791  1.3188  2.7319  3.0475  2.7900  1.4629  16.390  6.4121 15.687  4.4543 0.7023039      7.807434  
1 1 1 4  7  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  7  1  o 98.286  1.2570 93.921  2.3752  106.246 4.0508  87.464  2.9322  103.059 1.9653 93.513  1.5678 9.546700       2.514007  
1 1 1 4  7  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 4  7  3  f 107.483 1.0735 116.620 2.2471  110.697 3.5652  120.523 2.8944  105.194 1.6946 109.771 1.3184 -4.577431      2.147014  
1 1 1 4  7  4  o 51.872  0.6304 26.665  0.6399  28.085  1.0281  25.768  0.8175  52.987  0.9701 50.757  0.8053 2.230743       1.260843  
1 1 1 4  7  5  o 69.825  0.8227 49.249  1.0964  47.198  1.8312  50.395  1.3688  68.675  1.3332 70.975  0.9643 -2.300156      1.645396  
1 1 1 4  7  6  o 133.614 1.2356 178.694 3.3019  179.053 4.6729  178.336 4.6662  133.748 1.7469 133.480 1.7479 0.2680359      2.471219  
1 1 1 4  7  7  o 86.107  0.9370 74.177  1.6136  74.342  2.2752  74.009  2.2889  86.203  1.3197 86.010  1.3306 0.1935730      1.874020  
1 1 1 4  7  8  o 106.335 1.1131 113.262 2.3659  116.167 3.3241  110.279 3.3682  107.720 1.5429 104.950 1.6047 2.770378       2.226130  
1 1 1 4  7  9  o 123.904 1.1794 154.255 2.8893  151.416 4.4120  156.387 3.8231  122.879 1.7953 124.928 1.5301 -2.048546      2.358879  
1 1 1 4  7  10 o 41.360  1.4167 17.361  1.1464  16.695  1.8010  17.814  1.4865  40.651  2.2152 42.070  1.7667 -1.418377      2.833441  
1 1 1 4  7  11 o 32.708  1.8699 11.242  1.2061  10.402  1.8200  11.901  1.6104  31.481  2.8907 33.935  2.3728 -2.454126      3.739809  
1 1 1 4  8  0  o 210.390 2.9686 441.165 11.555  437.313 13.893  449.806 20.808  208.986 3.3259 211.794 4.9183 -0.000000      0.000000  
1 1 1 4  8  1  o 126.936 1.6208 158.013 3.9571  172.661 6.6994  150.165 4.9039  131.356 2.5501 122.516 2.0013 8.839630       3.241667  
1 1 1 4  8  2  o 38.177  0.6124 14.667  0.4638  12.603  0.6592  16.691  0.6528  35.499  0.9284 40.854  0.7989 -5.354286      1.224859  
1 1 1 4  8  3  o 90.056  0.8858 80.173  1.5627  85.718  2.5096  76.662  1.9971  92.567  1.3555 87.545  1.1406 5.021278       1.771573  
1 1 1 4  8  4  o 161.415 1.5806 261.022 4.9841  260.776 7.9499  261.181 6.3976  161.324 2.4639 161.506 1.9806 -0.1823578     3.161298  
1 1 1 4  8  5  o 116.431 1.0805 135.655 2.5148  141.861 3.5891  129.669 3.5248  119.048 1.5074 113.814 1.5485 5.233574       2.161046  
1 1 1 4  8  6  o 174.170 1.6199 303.956 5.6410  309.980 7.9338  297.797 8.0222  175.921 2.2549 172.420 2.3264 3.500839       3.239855  
1 1 1 4  8  7  o 76.201  0.8954 58.053  1.3642  56.401  1.9013  59.806  1.9585  75.084  1.2661 77.318  1.2665 -2.233368      1.790847  
1 1 1 4  8  8  o 61.298  1.7729 37.719  2.1673  41.292  3.0823  34.226  3.0481  64.179  2.4013 58.417  2.6089 5.762356       3.545833  
1 1 1 4  8  9  o 78.094  1.0851 61.150  1.6935  64.445  2.4139  57.957  2.3766  80.169  1.5055 76.018  1.5632 4.150566       2.170267  
1 1 1 4  8  10 o 35.952  1.6592 13.030  1.1671  13.358  1.8636  12.818  1.4970  36.279  2.5685 35.625  2.1011 0.6535988      3.318386  
1 1 1 4  8  11 o 21.471  2.6599 5.2836  1.0763  6.0596  1.4208  4.2388  1.6486  23.901  2.9722 19.041  4.4119 4.860136       5.319727  
1 1 1 4  9  0  o 39.463  0.6682 15.109  0.4823  14.427  0.5703  16.820  0.9037  37.961  0.7518 40.966  1.1048 -0.000000      0.000000  
1 1 1 4  9  1  o 202.105 2.7014 411.796 10.394  400.213 17.519  418.087 12.911  199.847 4.3832 204.362 3.1589 -4.515045      5.402898  
1 1 1 4  9  2  o 118.264 1.3124 139.971 3.1024  145.681 4.3926  134.287 4.3825  120.673 1.8200 115.856 1.8914 4.817055       2.624830  
1 1 1 4  9  3  o 34.387  0.7232 11.788  0.4771  11.971  0.7997  11.688  0.5944  34.592  1.1559 34.183  0.8695 0.4083290      1.446402  
1 1 1 4  9  4  o 218.416 2.1366 479.605 9.1408  473.951 14.424  483.400 11.816  217.262 3.3195 219.570 2.6908 -2.307846      4.273126  
1 1 1 4  9  5  o 135.786 1.2466 184.707 3.3833  179.593 4.8231  189.662 4.7472  133.931 1.8006 137.641 1.7245 -3.710190      2.493185  
1 1 1 4  9  6  o 67.880  0.8401 46.090  1.1402  45.899  1.5921  46.290  1.6336  67.736  1.1752 68.023  1.2008 -0.2873840     1.680198  
1 1 1 4  9  7  o 93.810  0.9767 88.059  1.8325  87.355  2.5829  88.773  2.6004  93.432  1.3822 94.187  1.3804 -0.7554016     1.953496  
1 1 1 4  9  8  o 68.757  1.0152 47.350  1.3941  47.753  1.9265  46.908  2.0200  69.066  1.3947 68.447  1.4756 0.6188507      2.030416  
1 1 1 4  9  9  o 39.624  1.5656 15.731  1.2362  17.748  1.8042  13.946  1.6971  42.016  2.1471 37.232  2.2791 4.784481       3.131203  
1 1 1 4  9  10 o 22.726  2.4498 5.3176  1.1100  4.7943  1.5121  5.9292  1.6345  21.509  3.5151 23.943  3.4132 -2.434607      4.899559  
1 1 1 4  9  11 o 23.778  2.4274 6.1177  1.1341  6.0027  1.4700  6.2868  1.7827  23.676  3.1044 23.880  3.7325 -0.2042179     4.854829  
1 1 1 4  10 0  o 245.526 3.4047 602.369 15.456  599.204 18.591  609.453 27.811  244.598 3.8025 246.455 5.6488 -0.000000      0.000000  
1 1 1 4  10 1  o 227.345 3.0335 520.081 13.214  511.055 22.022  525.159 16.518  225.719 4.8783 228.971 3.6070 -3.252289      6.066967  
1 1 1 4  10 2  o 126.801 1.7036 162.809 4.0980  166.901 5.0846  155.224 6.9226  129.130 1.9688 124.473 2.7807 4.656776       3.407161  
1 1 1 4  10 3  o 214.722 2.3169 462.476 9.9477  454.876 13.891  470.477 14.252  212.915 3.2621 216.529 3.2911 -3.613739      4.633841  
1 1 1 4  10 4  o 52.599  0.6099 27.665  0.6395  27.804  0.9448  27.546  0.8688  52.721  0.8961 52.477  0.8278 0.2436371      1.219887  
1 1 1 4  10 5  o 90.933  0.8897 82.719  1.6180  84.343  2.3021  81.133  2.2746  91.816  1.2536 90.051  1.2629 1.764473       1.779499  
1 1 1 4  10 6  o 21.006  1.5825 4.3798  0.6592  5.2662  0.9787  3.6437  0.8919  22.936  2.1336 19.076  2.3378 3.859806       3.165055  
1 1 1 4  10 7  o 28.221  1.4582 7.9482  0.8183  9.2185  1.1959  6.8295  1.1222  30.335  1.9711 26.106  2.1494 4.229258       2.916344  
1 1 1 4  10 8  o 80.871  0.9742 65.486  1.5750  65.909  2.2635  65.090  2.1929  81.122  1.3951 80.620  1.3600 0.5025406      1.948340  
1 1 1 4  10 9  o 58.808  1.1296 34.679  1.3284  34.279  1.8654  35.090  1.8923  58.464  1.5953 59.151  1.5996 -0.6872940     2.259123  
1 1 1 4  10 10 o 19.324  3.3759 4.1428  1.2980  4.4187  1.8773  3.8901  1.7966  19.943  4.7649 18.704  4.7835 1.238735       6.751720  
1 1 1 4  10 11 f 19.676  3.0737 4.2004  1.1586  6.5969  1.9610  2.9151  1.4361  23.751  4.2848 15.601  4.4080 8.149754       6.147416  
1 1 1 4  11 0  o 108.634 1.4927 117.202 3.0207  115.481 3.6480  120.956 5.3875  107.405 1.6992 109.862 2.4547 -0.000000      0.000000  
1 1 1 4  11 1  f 131.567 2.0326 0.0000  0.0000  ?       ?       173.284 5.3484  ?       ?      131.567 2.0326 ?              ?         
1 1 1 4  11 2  o 49.797  0.7636 24.397  0.7362  23.259  0.9216  26.403  1.2240  48.221  0.9556 51.373  1.1913 -3.151871      1.527188  
1 1 1 4  11 3  o 233.053 2.5345 545.786 11.809  550.303 16.503  541.047 16.904  234.059 3.5254 232.047 3.6424 2.011871       5.069044  
1 1 1 4  11 4  o 34.069  0.8730 11.491  0.5465  11.307  0.6518  11.927  1.0026  33.619  0.9695 34.520  1.4522 -0.9013405     1.746060  
1 1 1 4  11 5  o 106.475 1.0331 113.436 2.1991  109.305 3.0928  117.659 3.1276  104.514 1.4796 108.436 1.4421 -3.922371      2.066149  
1 1 1 4  11 6  o 89.253  0.9184 79.717  1.6388  77.876  2.3256  81.532  2.3098  88.229  1.3179 90.277  1.2793 -2.048241      1.836713  
1 1 1 4  11 7  o 16.230  2.7241 3.0077  0.8978  1.4248  1.5400  3.8227  1.1051  12.949  4.6543 19.511  2.8319 -6.562319      5.448158  
1 1 1 4  11 8  o 55.012  1.1398 30.232  1.2361  30.814  1.9258  29.824  1.6121  55.454  1.7364 54.571  1.4770 0.8834038      2.279625  
1 1 1 4  11 9  o 10.882  2.9550 -0.3100 1.1487  2.1223  1.5809  -3.0301 1.6719  14.531  4.7402 7.2338  3.5297 7.297163       5.910009  
1 1 1 4  11 10 o 18.494  3.4542 3.7559  1.2818  4.3409  2.0051  3.3515  1.6669  19.627  5.0725 17.361  4.6900 2.266424       6.908422  
1 1 1 4  11 11 o 16.395  3.5296 3.4891  1.2650  3.1046  2.0229  3.7360  1.6211  15.453  5.3556 17.337  4.5989 -1.883797      7.059201  
1 1 1 4  12 0  o 87.473  1.2375 76.240  1.9930  75.615  2.3876  77.678  3.6195  86.912  1.3743 88.034  2.0583 -0.000000      0.000000  
1 1 1 4  12 1  o 74.597  0.9981 0.0000  0.0000  ?       ?       55.665  1.4892  ?       ?      74.597  0.9981 ?              ?         
1 1 1 4  12 2  o 160.218 2.4679 257.672 7.9052  261.392 11.362  254.180 11.006  161.332 3.5212 159.103 3.4588 2.229111       4.935799  
1 1 1 4  12 3  o 16.148  1.8294 2.7300  0.5475  1.5929  0.7561  3.9841  0.7940  12.353  3.0699 19.943  1.9907 -7.590840      3.658792  
1 1 1 4  12 4  o 43.211  0.8729 18.414  0.6878  18.042  0.8151  19.332  1.2819  42.469  0.9596 43.952  1.4583 -1.482662      1.745730  
1 1 1 4  12 5  o 37.420  0.8890 14.017  0.6649  14.375  0.9334  13.648  0.9475  37.906  1.2312 36.934  1.2826 0.9714851      1.777918  
1 1 1 4  12 6  o 110.502 1.0860 122.248 2.3983  116.724 3.3912  127.775 3.3921  108.002 1.5700 113.002 1.5009 -5.000305      2.171996  
1 1 1 4  12 7  o 70.682  0.9751 50.069  1.3765  48.246  1.9750  51.792  1.9195  69.427  1.4224 71.937  1.3341 -2.510399      1.950142  
1 1 1 4  12 8  o 118.731 1.1878 141.235 2.8204  142.628 4.0202  139.885 3.9578  119.307 1.6848 118.156 1.6748 1.151741       2.375638  
1 1 1 4  12 9  o 47.792  1.3424 23.000  1.2824  22.666  1.7771  23.362  1.8523  47.436  1.8732 48.149  1.9235 -0.7132416     2.684869  
1 1 1 4  12 10 o 17.768  2.9431 3.4311  1.0130  3.0442  1.3021  4.0242  1.6122  16.574  3.9735 18.961  4.3427 -2.386337      5.886284  
1 1 1 4  12 11 o 12.184  3.0953 1.5782  1.0905  2.7328  1.4347  -0.0016 1.6781  14.778  4.4726 9.5891  4.2802 5.188780       6.190669  
1 1 1 4  13 0  o 175.566 2.4356 308.935 7.8750  308.485 9.4521  309.956 14.239  175.465 2.6949 175.666 4.0578 -0.000000      0.000000  
1 1 1 4  13 1  o 124.136 1.5903 0.0000  0.0000  ?       ?       154.237 3.9483  ?       ?      124.136 1.5903 ?              ?         
1 1 1 4  13 2  o 138.671 2.1865 192.601 5.4636  194.088 10.282  192.016 6.4494  138.926 3.7007 138.416 2.3297 0.5104980      4.372928  
1 1 1 4  13 3  o 87.908  1.3121 77.114  2.1806  78.216  3.7699  76.560  2.6732  88.358  2.1333 87.457  1.5283 0.9007645      2.624242  
1 1 1 4  13 4  o 149.547 1.7602 223.667 5.2446  219.691 7.0852  228.485 7.8001  148.091 2.3922 151.004 2.5828 -2.913010      3.520409  
1 1 1 4  13 5  o 88.956  0.9097 79.162  1.6184  79.378  2.2964  78.948  2.2811  89.077  1.2890 88.835  1.2839 0.2413254      1.819346  
1 1 1 4  13 6  o 75.635  0.8725 57.241  1.3198  57.155  1.8534  57.329  1.8798  75.578  1.2261 75.692  1.2417 -0.1141052     1.745066  
1 1 1 4  13 7  o 49.805  1.0556 24.814  1.0510  24.162  1.4605  25.514  1.5137  49.127  1.4864 50.483  1.4992 -1.355991      2.111171  
1 1 1 4  13 8  o 22.031  2.5513 4.9744  1.0972  5.5606  1.6105  4.4666  1.4988  23.415  3.4392 20.647  3.7695 2.767803       5.102688  
1 1 1 4  13 9  o 18.989  2.8969 4.0046  1.1115  5.6697  1.5208  2.0953  1.6285  23.554  3.2284 14.424  4.8111 9.130132       5.793856  
1 1 1 4  13 10 o 53.523  1.2419 29.127  1.3282  29.440  1.8453  28.790  1.9132  53.842  1.7136 53.203  1.7980 0.6387444      2.483836  
1 1 1 4  14 0  o 203.014 3.2849 414.811 11.725  415.009 13.663  414.261 22.839  203.396 3.3607 202.632 5.6452 -0.000000      0.000000  
1 1 1 4  14 1  o 158.547 2.2826 0.0000  0.0000  ?       ?       251.929 7.2381  ?       ?      158.547 2.2826 ?              ?         
1 1 1 4  14 2  o 107.938 1.8062 118.095 3.8382  108.530 5.8298  125.414 5.0993  104.008 2.8026 111.867 2.2792 -7.859276      3.612325  
1 1 1 4  14 3  o 83.019  1.2892 70.916  1.9889  63.627  3.4391  74.579  2.4380  79.707  2.1573 86.332  1.4120 -6.624313      2.578304  
1 1 1 4  14 4  o 96.541  1.4896 94.945  2.7399  87.798  4.5467  99.020  3.4332  93.617  2.4283 99.464  1.7259 -5.846954      2.979176  
1 1 1 4  14 5  o 208.115 2.1255 433.406 8.6600  437.423 13.761  430.771 11.143  208.866 3.2942 207.365 2.6869 1.500992       4.251003  
1 1 1 4  14 6  o 146.729 1.3713 215.709 4.0240  218.928 5.7010  212.513 5.6808  147.822 1.9283 145.636 1.9503 2.185074       2.742667  
1 1 1 4  14 7  o 37.243  1.3337 13.917  0.9929  14.350  1.3973  13.476  1.4111  37.830  1.8468 36.656  1.9247 1.174591       2.667415  
1 1 1 4  14 8  o 73.369  1.0065 53.861  1.4755  56.127  2.1436  51.820  2.0341  74.832  1.4323 71.906  1.4144 2.926872       2.012954  
1 1 1 4  14 9  o 21.163  2.6599 4.7290  1.0974  4.7370  1.4879  4.7195  1.6252  21.394  3.4772 20.931  4.0260 0.4635715      5.319791  
1 1 1 4  14 10 o 29.586  1.8184 9.1698  1.0625  9.2341  1.4011  9.0828  1.6297  29.817  2.3496 29.356  2.7758 0.4607849      3.636749  
1 1 1 4  15 0  o 162.099 2.6187 264.102 7.5875  264.360 8.9277  263.431 14.398  162.398 2.7505 161.800 4.4569 -0.000000      0.000000  
1 1 1 4  15 1  o 133.773 1.8544 0.0000  0.0000  ?       ?       179.187 4.9614  ?       ?      133.773 1.8544 ?              ?         
1 1 1 4  15 2  o 106.827 1.6900 115.287 3.2916  111.996 6.0197  116.690 3.9314  105.689 2.8478 107.965 1.8207 -2.276276      3.380096  
1 1 1 4  15 3  o 89.670  1.3505 80.095  2.2896  81.738  3.9636  79.273  2.8048  90.340  2.1937 89.000  1.5757 1.339882       2.700995  
1 1 1 4  15 4  o 85.713  1.4132 74.655  2.3363  69.087  3.7707  78.124  2.9765  83.068  2.2696 88.358  1.6843 -5.290352      2.826351  
1 1 1 4  15 5  o 87.980  1.3572 77.090  2.0271  78.281  4.1906  76.726  2.3161  88.392  2.3705 87.568  1.3225 0.8247299      2.714404  
1 1 1 4  15 6  o 153.200 1.5959 234.754 4.7813  237.571 7.6272  232.930 6.1367  153.920 2.4777 152.481 2.0123 1.439041       3.191887  
1 1 1 4  15 7  o 56.691  1.0936 31.840  1.2279  34.606  1.9004  29.857  1.6089  58.778  1.6166 54.604  1.4733 4.173954       2.187210  
1 1 1 4  15 8  o 9.3435  3.1745 -1.6845 1.3002  -5.7205 3.4443  -1.0138 1.4040  10.538  5.1273 8.1491  3.7443 2.388907       6.348923  
1 1 1 4  15 9  o 17.083  3.3487 3.2468  1.2681  4.6006  1.7283  1.6682  1.8663  20.504  4.3468 13.662  5.0952 6.842598       6.697414  
1 1 1 4  15 10 o 21.202  2.8639 5.1484  1.1878  4.5935  1.6702  5.7162  1.6895  19.710  4.3534 22.694  3.7223 -2.984146      5.727788  
1 1 1 4  16 0  o 91.149  1.5022 82.823  2.4283  82.296  2.8382  84.261  4.6907  90.659  1.5664 91.640  2.5637 -0.000000      0.000000  
1 1 1 4  16 1  o 124.326 1.7744 0.0000  0.0000  ?       ?       154.718 4.4121  ?       ?      124.326 1.7744 ?              ?         
1 1 1 4  16 2  o 123.714 1.9998 155.448 4.3674  149.143 8.3911  157.791 5.1148  121.896 3.4419 125.532 2.0372 -3.636482      3.999644  
1 1 1 4  16 3  o 157.027 2.6534 248.927 8.1453  240.203 12.843  254.797 10.535  154.649 4.1523 159.404 3.3046 -4.755051      5.306764  
1 1 1 4  16 4  o 155.431 2.2341 242.876 6.6526  239.830 11.104  244.581 8.3087  154.611 3.5911 156.250 2.6588 -1.639053      4.468230  
1 1 1 4  16 5  o 15.603  2.5324 2.7408  0.7398  3.1370  0.8790  1.7781  1.3703  17.685  2.4851 13.521  4.4131 4.163543       5.064736  
1 1 1 4  16 6  o 54.886  0.9967 29.707  1.0757  32.568  1.7136  27.847  1.3819  57.028  1.5024 52.743  1.3100 4.285732       1.993339  
1 1 1 4  16 7  o 40.667  1.3028 16.446  1.0517  17.838  1.6105  15.412  1.3886  42.147  1.9106 39.187  1.7717 2.959625       2.605644  
1 1 1 4  16 8  o 36.715  1.5904 13.564  1.1603  14.132  1.7573  13.125  1.5450  37.376  2.3508 36.055  2.1426 1.321358       3.180728  
1 1 1 4  16 9  o 13.134  3.3743 1.6653  1.1469  1.8982  1.6753  1.4600  1.5734  13.684  4.8608 12.584  4.6813 1.099966       6.748508  
1 1 1 4  16 10 o 8.1345  2.7036 -1.1338 1.1250  -0.7377 1.6070  -1.5146 1.5754  8.5703  3.9644 7.6987  3.6770 0.8715949      5.407143  
1 1 1 4  17 0  o 70.202  1.2947 49.779  1.6156  50.230  1.8988  48.595  3.0751  70.825  1.3415 69.578  2.2147 -0.000000      0.000000  
1 1 1 4  17 1  o 77.081  1.2243 0.0000  0.0000  ?       ?       59.441  1.8873  ?       ?      77.081  1.2243 ?              ?         
1 1 1 4  17 2  o 32.951  1.7785 11.697  1.0102  9.2126  1.9026  12.672  1.1921  30.315  3.1380 35.586  1.6750 -5.270563      3.557045  
1 1 1 4  17 3  o 15.401  3.5149 2.2980  1.2228  2.1426  1.6259  2.5004  1.8553  14.835  4.8062 15.968  5.1302 -1.132318      7.029815  
1 1 1 4  17 4  o 118.904 1.7772 140.878 3.9787  144.249 6.9499  139.234 4.8526  119.907 2.8980 117.900 2.0579 2.006935       3.554389  
1 1 1 4  17 5  o 102.668 1.6625 105.435 3.2748  106.545 5.4797  104.818 4.0844  103.051 2.6588 102.285 1.9966 0.7653427      3.324943  
1 1 1 4  17 6  o 16.612  3.1795 3.0216  1.1010  3.6563  1.3828  1.9226  1.8196  18.690  3.8313 14.533  5.0753 4.156379       6.359040  
1 1 1 4  17 7  o 58.852  1.0554 34.884  1.2108  33.981  1.9297  35.470  1.5550  58.204  1.6577 59.500  1.3067 -1.295467      2.110828  
1 1 1 4  17 8  o 53.823  1.1486 29.000  1.2195  30.064  1.9025  28.258  1.5889  54.632  1.7412 53.015  1.4985 1.616528       2.297212  
1 1 1 4  17 9  o 22.735  2.5434 5.4114  1.1369  6.2679  1.8219  4.8652  1.4549  24.093  3.7809 21.377  3.4030 2.715759       5.086784  
1 1 1 4  17 10 o 11.447  3.3162 1.2010  1.2112  1.0270  1.6737  1.3924  1.7550  11.081  4.5987 11.812  4.7793 -0.7309675     6.632482  
1 1 1 4  18 0  o 91.257  1.8720 83.603  3.4065  84.629  4.7251  82.493  4.9155  91.850  2.5767 90.664  2.7162 -0.000000      0.000000  
1 1 1 4  18 1  o 151.997 2.1849 0.0000  0.0000  ?       ?       231.292 6.6418  ?       ?      151.997 2.1849 ?              ?         
1 1 1 4  18 2  o 110.335 1.7900 124.452 3.3059  117.322 6.8416  126.624 3.7760  108.181 3.1621 112.488 1.6784 -4.306778      3.579953  
1 1 1 4  18 3  o 58.290  1.5115 34.039  1.7616  33.111  2.4936  34.964  2.4889  57.495  2.1686 59.085  2.1062 -1.590027      3.023061  
1 1 1 4  18 4  o 96.423  1.5469 93.828  2.8754  90.832  4.7066  95.612  3.6320  95.154  2.4732 97.693  1.8589 -2.539368      3.093850  
1 1 1 4  18 5  o 127.925 2.0057 164.684 4.8174  163.884 8.3998  165.077 5.8806  127.581 3.2919 128.270 2.2923 -0.6880798     4.011402  
1 1 1 4  18 6  o 33.604  1.6601 10.909  1.0892  9.4417  1.3702  13.427  1.7951  30.661  2.2345 36.548  2.4559 -5.886757      3.320255  
1 1 1 4  18 7  o 15.296  2.9778 2.5047  0.9400  2.2605  1.4243  2.6932  1.2511  14.705  4.4576 15.886  3.9496 -1.181325      5.955673  
1 1 1 4  18 8  o 26.293  1.9737 7.0061  1.0250  7.5572  1.6023  6.6242  1.3336  27.122  2.9538 25.465  2.6185 1.656574       3.947347  
1 1 1 4  18 9  o 9.3576  2.8384 0.0257  1.0059  -1.0574 1.5111  0.8874  1.3478  8.1054  3.7857 10.610  4.2301 -2.504397      5.676715  
1 1 1 4  19 0  o 34.652  1.8305 12.345  1.2361  13.142  1.6524  11.331  1.8625  36.018  2.3135 33.286  2.8374 -0.000000      0.000000  
1 1 1 4  19 1  o 51.208  1.1621 0.0000  0.0000  ?       ?       26.233  1.1902  ?       ?      51.208  1.1621 ?              ?         
1 1 1 4  19 2  o 71.355  1.3128 52.741  1.5738  47.739  3.2053  54.330  1.8066  69.022  2.3219 73.688  1.2259 -4.665741      2.625673  
1 1 1 4  19 3  o 45.115  1.7869 20.908  1.5398  18.655  2.5128  22.264  1.9486  43.097  2.9152 47.133  2.0671 -4.035664      3.573731  
1 1 1 4  19 4  o 101.783 1.8066 99.187  3.5918  81.414  4.5346  129.115 5.8842  90.105  2.5163 113.461 2.5931 -23.35683      3.613264  
1 1 1 4  19 5  o 114.418 2.1051 133.398 4.5359  126.497 7.7612  136.978 5.5899  112.021 3.4642 116.814 2.3927 -4.792542      4.210130  
1 1 1 4  19 6  o 75.450  1.1713 56.599  1.7501  53.736  2.2951  60.577  2.7052  73.203  1.5676 77.698  1.7408 -4.494713      2.342642  
1 1 1 4  19 7  o 19.198  2.3923 3.7779  0.8949  4.3519  1.3602  3.3399  1.1882  20.628  3.2971 17.768  3.4673 2.859018       4.784618  
1 1 1 4  19 8  o 22.489  2.1180 5.0419  0.9325  6.4089  1.5177  4.2127  1.1820  24.822  3.0571 20.156  2.9320 4.666185       4.235905  
1 1 1 4  19 9  o 23.701  2.1359 6.1503  0.9984  5.4923  1.4792  6.7010  1.3530  22.339  3.3107 25.062  2.6994 -2.722780      4.271744  
1 1 1 4  20 0  o 74.244  1.7182 55.410  2.5225  55.657  3.3555  55.089  3.8251  74.458  2.2579 74.030  2.5904 -0.000000      0.000000  
1 1 1 4  20 1  o 76.225  1.2545 0.0000  0.0000  ?       ?       58.147  1.9124  ?       ?      76.225  1.2545 ?              ?         
1 1 1 4  20 2  o 45.154  1.3595 20.322  1.0700  20.645  2.1272  20.213  1.2380  45.371  2.3443 44.937  1.3774 0.4342957      2.719018  
1 1 1 4  20 3  o 77.249  1.6022 58.968  2.2935  62.026  4.1556  57.628  2.7503  78.638  2.6422 75.860  1.8128 2.778870       3.204302  
1 1 1 4  20 4  o 135.505 2.0430 185.477 5.3448  182.181 8.7469  187.441 6.7520  134.423 3.2535 136.586 2.4717 -2.162491      4.085903  
1 1 1 4  20 5  o 41.171  2.0240 16.525  1.5109  18.474  2.8813  15.786  1.7744  42.718  3.3724 39.624  2.2391 3.094364       4.048055  
1 1 1 4  20 6  o 10.708  2.9745 0.7084  0.9464  1.2179  1.1260  -0.5177 1.7468  11.467  3.9937 9.9493  4.4092 1.518046       5.948943  
1 1 1 4  20 7  o 45.434  1.1193 20.516  1.0061  22.748  1.5680  18.954  1.3116  47.489  1.6509 43.379  1.5119 4.110249       2.238583  
1 1 1 4  20 8  o 12.847  3.0199 1.7858  0.8897  1.9283  1.4327  1.6963  1.1350  13.259  4.5126 12.436  4.0143 0.8236160      6.039718  
1 1 1 4  20 9  o 23.538  2.0696 5.9465  0.9464  6.4843  1.5556  5.6304  1.1925  24.162  3.2190 22.914  2.6021 1.247957       4.139222  
1 1 1 4  21 0  o 6.0773  3.0427 -2.0579 1.3590  -2.6524 1.8154  -1.3003 2.0495  5.3121  3.8321 6.8424  4.7273 -0.000000      0.000000  
1 1 1 4  21 1  o 20.541  2.8255 0.0000  0.0000  ?       ?       4.2344  1.1608  ?       ?      20.541  2.8255 ?              ?         
1 1 1 4  21 2  o 72.004  1.4717 51.338  1.7351  53.033  3.7891  50.888  1.9518  72.705  2.6058 71.304  1.3686 1.400757       2.943392  
1 1 1 4  21 3  o 58.012  1.4846 33.791  1.6168  33.709  2.8223  33.831  1.9725  57.925  2.4361 58.099  1.6975 -0.1740112     2.969237  
1 1 1 4  21 4  o 18.920  4.3102 3.6975  1.8648  2.1929  3.2711  4.4219  2.2698  17.402  6.6782 20.439  5.4508 -3.036480      8.620315  
1 1 1 4  21 5  o 70.996  1.6493 46.152  2.1716  63.346  4.1114  39.499  2.5575  79.290  2.5927 62.702  2.0394 16.58861       3.298624  
1 1 1 4  21 6  o 41.518  2.1777 17.877  1.6408  16.847  2.9909  18.321  1.9625  40.469  3.6953 42.566  2.3053 -2.096870      4.355359  
1 1 1 4  21 7  o 12.276  2.6741 1.1242  0.7458  2.8928  1.3389  0.3286  0.8981  16.187  4.1234 8.3650  3.4060 7.822466       5.348188  
1 1 1 4  21 8  o 12.992  3.0607 1.9315  0.9491  1.4462  1.4341  2.3098  1.2660  11.918  4.4622 14.066  4.1904 -2.147381      6.121310  
1 1 1 4  22 0  o 19.698  4.2684 4.8359  1.4761  4.0791  2.0002  5.7410  2.1874  17.480  6.2729 21.915  5.7903 -0.000000      0.000000  
1 1 1 4  22 1  o 124.394 1.7976 0.0000  0.0000  ?       ?       155.131 4.4722  ?       ?      124.394 1.7976 ?              ?         
1 1 1 4  22 2  o 97.988  1.6765 95.750  2.7182  97.553  5.8283  95.249  3.0729  98.465  2.9596 97.510  1.5757 0.9550552      3.352904  
1 1 1 4  22 3  o 51.501  1.5490 26.733  1.3972  26.387  2.7369  26.856  1.6249  51.229  2.6712 51.774  1.5693 -0.5448189     3.098082  
1 1 1 4  22 4  o 57.464  1.9435 33.331  2.2318  34.528  3.1358  32.101  3.1772  58.523  2.6791 56.405  2.8164 2.118317       3.887084  
1 1 1 4  22 5  o 40.221  2.0725 17.099  1.4957  14.958  2.7206  18.026  1.7906  38.179  3.5628 42.262  2.1184 -4.082790      4.145058  
1 1 1 4  22 6  o 11.962  3.7906 -0.2504 1.6035  -1.0438 3.4320  -0.0288 1.8136  13.283  6.0164 10.641  4.6127 2.642012       7.581116  
1 1 1 4  22 7  o 9.8529  3.2515 -1.2764 1.4985  -2.3386 2.7287  -0.8178 1.7930  10.354  4.9054 9.3513  4.2692 1.003239       6.502999  
1 1 1 4  22 8  f 21.737  2.0638 5.0431  0.8722  5.5480  1.4335  4.7463  1.0992  22.410  3.1983 21.064  2.6091 1.345388       4.127514  
1 1 1 4  23 0  o 26.990  3.5800 8.0415  1.7202  8.6861  2.3530  7.3015  2.5212  28.799  4.2597 25.182  5.7550 -0.000000      0.000000  
1 1 1 4  23 1  o 103.348 1.6243 0.0000  0.0000  ?       ?       107.008 3.3574  ?       ?      103.348 1.6243 ?              ?         
1 1 1 4  23 2  o 93.740  1.6742 89.678  2.5426  86.245  5.5275  90.600  2.8635  92.414  2.9906 95.065  1.5061 -2.650993      3.348451  
1 1 1 4  23 3  o 53.378  1.6280 30.201  1.4626  25.784  2.9196  31.680  1.6899  50.542  2.8883 56.214  1.5031 -5.671852      3.256018  
1 1 1 4  23 4  o 39.396  2.2813 15.832  1.7869  15.712  2.6692  15.929  2.4055  39.219  3.4029 39.574  3.0393 -0.3543549     4.562565  
1 1 1 4  23 5  f 13.015  3.8984 0.5477  1.5853  0.3757  3.1077  0.6082  1.8431  14.240  6.1022 11.791  4.8532 2.448321       7.796799  
1 1 1 4  23 6  o 54.092  1.6981 29.262  1.6604  31.647  3.1532  28.347  1.9531  55.320  2.8499 52.864  1.8473 2.456120       3.396255  
1 1 1 4  23 7  o 20.668  2.7433 4.5945  0.9264  4.4062  1.0470  5.2740  1.9886  20.488  2.5551 20.848  4.8554 -0.3593349     5.486649  
1 1 1 4  24 0  o 90.955  2.0280 83.375  3.6790  86.921  5.2255  79.891  5.1806  92.890  2.8184 89.020  2.9167 -0.000000      0.000000  
1 1 1 4  24 1  o 70.264  1.4472 0.0000  0.0000  ?       ?       49.488  2.0337  ?       ?      70.264  1.4472 ?              ?         
1 1 1 4  24 2  o 126.693 2.0735 161.032 4.3066  164.065 9.3409  160.214 4.8531  127.084 3.6751 126.302 1.9212 0.7819977      4.146969  
1 1 1 4  24 3  o 50.990  1.7415 26.743  1.3517  25.632  3.1798  26.988  1.4934  50.135  3.1712 51.844  1.4402 -1.708733      3.482970  
1 1 1 4  24 4  o 57.774  1.9334 34.306  2.1540  32.452  3.4950  35.440  2.7352  56.368  3.1002 59.181  2.3109 -2.813816      3.866721  
1 1 1 4  24 5  o 32.369  2.4262 10.541  1.5145  12.177  2.5686  9.6688  1.8751  34.111  3.7650 30.627  3.0612 3.483685       4.852411  
1 1 1 4  24 6  o 38.967  2.5855 17.076  1.5527  15.420  3.4666  17.491  1.7366  36.700  4.7229 41.233  2.1059 -4.532787      5.171080  
1 1 1 4  24 7  o 24.323  2.2341 6.9582  0.9371  7.6943  1.1445  5.4613  1.6321  27.127  2.1095 21.518  3.9389 5.608250       4.468250  
1 1 1 4  25 0  o 134.457 2.8330 183.947 7.6001  187.435 10.662  180.344 10.836  135.798 3.9329 133.116 4.0787 -0.000000      0.000000  
1 1 1 4  25 1  o 54.157  1.4352 0.0000  0.0000  ?       ?       29.449  1.5545  ?       ?      54.157  1.4352 ?              ?         
1 1 1 4  25 2  o 23.253  3.2953 5.9401  1.1796  5.4234  2.7323  6.0585  1.3077  22.076  6.0228 24.430  2.6764 -2.354303      6.590659  
1 1 1 4  25 3  o 48.008  1.8169 24.142  1.4106  22.154  3.0287  24.693  1.5941  46.478  3.2582 49.538  1.6089 -3.060349      3.633806  
1 1 1 4  25 4  o 11.943  3.7337 -0.7209 1.7910  -1.9829 2.4303  0.7790  2.6495  10.213  4.7806 13.673  5.7366 -3.460544      7.467497  
1 1 1 4  25 5  o 51.239  1.8566 27.313  1.8884  25.904  2.8001  28.488  2.5576  49.897  2.8059 52.581  2.4321 -2.684563      3.713197  
1 1 1 4  25 6  o 9.1899  3.0102 -1.0707 1.3624  -4.7236 2.6818  0.2000  1.5817  8.5472  4.2287 9.8326  4.2853 -1.285429      6.020453  
1 1 1 4  26 0  o 30.462  3.7183 9.5999  1.8527  5.6713  2.3183  16.545  3.0823  21.160  6.3030 39.763  3.9466 -0.000000      0.000000  
1 1 1 4  26 1  o 37.538  1.8334 0.0000  0.0000  ?       ?       14.209  1.3765  ?       ?      37.538  1.8334 ?              ?         
1 1 1 4  26 2  o 21.670  2.9306 4.9653  1.0922  5.1960  2.1610  4.8862  1.2657  21.527  5.0926 21.813  2.9014 -0.2859821     5.861140  
1 1 1 4  26 3  o 18.530  3.5694 3.6497  1.1638  4.0542  2.6208  3.5503  1.2989  18.930  6.0989 18.130  3.7103 0.8000546      7.138847  
1 1 1 4  26 4  o 27.748  2.5204 8.1600  1.1903  8.2005  2.4163  8.1471  1.3677  27.357  4.4162 28.138  2.4304 -0.7811241     5.040751  
1 1 1 4  26 5  o 14.109  3.9547 2.0376  1.7377  0.4145  2.9229  2.9250  2.1612  12.727  5.6657 15.490  5.5190 -2.762589      7.909434  
1 1 1 4  26 6  o 10.699  3.4067 0.2006  1.4502  -0.0564 2.6328  0.3126  1.7375  11.279  5.1594 10.119  4.4501 1.159737       6.813366  
1 1 1 4  27 0  o 45.753  2.0536 21.536  1.8572  22.926  2.5895  20.064  2.6650  47.353  2.7536 44.153  3.0473 -0.000000      0.000000  
1 1 1 4  27 1  f 9.5263  4.0052 0.0000  0.0000  ?       ?       0.2397  1.2961  ?       ?      9.5263  4.0052 ?              ?         
1 1 1 4  27 2  o 37.070  1.7773 14.371  1.1315  13.601  2.2467  14.633  1.3097  36.130  3.1092 38.010  1.7228 -1.879730      3.554576  
1 1 1 4  27 3  o 30.435  2.7667 11.259  1.1960  8.2791  2.6523  12.020  1.3399  26.563  5.1773 34.307  1.9528 -7.744343      5.533361  
1 1 1 4  27 4  o 28.892  2.3110 8.3877  1.1718  10.429  2.3888  7.7408  1.3447  30.582  3.9056 27.202  2.4717 3.379791       4.621994  
1 1 1 4  27 5  o 20.207  3.7202 5.6666  1.6054  3.7400  2.3957  7.2369  2.1628  16.288  5.8100 24.127  4.6481 -7.839109      7.440497  
1 1 1 4  28 0  o 12.476  6.7407 2.6018  2.3135  2.6018  2.3135  2.6018  2.3135  12.476  6.7407 12.476  6.7407 -0.000000      0.000000  
1 1 1 4  28 1  o 25.513  2.4303 6.3788  1.0681  8.2346  2.2584  5.8441  1.2123  27.316  4.1338 23.709  2.5566 3.606535       4.860543  
1 1 1 4  28 2  f 9.6084  3.0424 -0.4256 1.0911  0.6246  2.0327  -0.8507 1.2932  11.575  4.9468 7.6420  3.5432 3.932728       6.084839  
1 1 1 4  28 3  o 32.800  2.4380 12.822  1.1937  9.9887  2.6444  13.548  1.3378  29.287  4.5146 36.313  1.8421 -7.026180      4.875980  
1 1 1 4  28 4  o 9.1132  2.8956 -0.0681 1.0663  -2.2747 2.2916  0.5416  1.2046  8.8879  4.2903 9.3385  3.8900 -0.4505863     5.791266  
1 1 1 4  29 0  o 6.5398  4.6238 -1.8310 2.2727  -1.8310 2.2727  -1.8310 2.2727  6.5398  4.6238 6.5398  4.6238 -0.000000      0.000000  
1 1 1 4  29 1  o 27.856  2.3516 8.6817  1.0638  8.0834  2.2371  8.8566  1.2093  26.482  4.2238 29.230  2.0686 -2.747515      4.703151  
1 1 1 4  29 2  o 14.855  3.3325 2.2117  1.0289  4.4162  2.0230  1.4425  1.1950  18.276  5.2539 11.434  4.1009 6.841166       6.664903  
1 1 1 4  29 3  o 7.5831  2.3871 -0.1048 0.7171  0.1458  0.8780  -0.6069 1.2428  7.5734  3.2444 7.5929  3.5024 -0.1955366E-01 4.774216  
1 1 1 4  30 0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5  1  0  o 206.012 4.6359 425.581 19.080  425.581 19.080  425.581 19.080  206.012 4.6359 206.012 4.6359 -0.000000      0.000000  
1 1 1 5  1  1  o 144.305 1.8832 206.099 5.1608  215.611 8.9050  201.288 6.3326  146.769 3.0337 141.840 2.2323 4.928436       3.766485  
1 1 1 5  1  2  o 167.351 1.7820 280.231 5.9627  271.878 8.4148  288.655 8.4503  164.845 2.5523 169.857 2.4875 -5.012253      3.563967  
1 1 1 5  1  3  o 194.718 2.0724 379.464 8.0707  379.696 11.426  379.234 11.402  194.777 2.9330 194.659 2.9286 0.1184845      4.144832  
1 1 1 5  1  4  f 236.777 2.3081 562.131 10.713  557.947 16.887  564.950 13.859  236.005 3.5777 237.550 2.9171 -1.545135      4.616201  
1 1 1 5  1  5  o 107.153 1.0557 114.061 2.2275  119.565 3.5054  110.333 2.8847  109.299 1.6036 105.006 1.3736 4.292435       2.111456  
1 1 1 5  1  6  o 163.072 1.5887 269.413 4.8337  258.086 8.4494  274.924 5.8934  160.436 2.6333 165.707 1.7782 -5.271194      3.177449  
1 1 1 5  1  7  o 175.013 1.7916 311.306 5.7769  295.069 10.305  318.746 6.9761  171.578 3.0031 178.448 1.9547 -6.869354      3.583160  
1 1 1 5  1  8  o 66.220  1.0478 42.184  1.2486  47.816  2.4207  40.143  1.4574  69.100  1.7516 63.339  1.1505 5.761570       2.095605  
1 1 1 5  1  9  o 94.853  1.1453 91.437  2.0575  86.015  3.4740  94.367  2.5536  92.625  1.8753 97.081  1.3152 -4.455994      2.290507  
1 1 1 5  1  10 o 59.167  1.4356 34.203  1.4837  37.416  2.9899  33.154  1.7090  60.861  2.4563 57.473  1.4867 3.388474       2.871232  
1 1 1 5  1  11 o 25.382  2.9399 7.8547  1.2553  5.0421  2.2167  9.1824  1.5230  20.867  5.2995 29.896  2.5471 -9.029493      5.879825  
1 1 1 5  1  12 o 11.058  3.2327 1.0104  1.1839  -0.0281 2.0682  1.5166  1.4439  10.358  4.6821 11.757  4.4586 -1.398700      6.465349  
1 1 1 5  2  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5  2  1  o 162.993 1.8031 265.799 5.8771  259.533 8.2653  272.207 8.3584  161.049 2.5661 164.936 2.5338 -3.886856      3.606238  
1 1 1 5  2  2  o 265.486 2.8590 705.755 15.179  716.253 21.463  695.250 21.470  267.464 4.0123 263.509 4.0739 3.955627       5.717938  
1 1 1 5  2  3  o 343.080 3.6889 1180.28 25.310  1159.41 35.710  1201.35 35.878  340.026 5.2511 346.133 5.1826 -6.107391      7.377892  
1 1 1 5  2  4  o 83.093  0.9172 69.093  1.5235  71.074  2.1454  67.078  2.1639  84.295  1.2725 81.891  1.3212 2.404472       1.834364  
1 1 1 5  2  5  o 209.263 2.0300 439.117 8.3436  439.223 13.098  439.045 10.824  209.230 3.1300 209.297 2.5858 -0.6744385E-01 4.059972  
1 1 1 5  2  6  o 63.922  0.7801 40.664  0.9400  41.518  1.6374  40.244  1.1480  64.415  1.2710 63.428  0.9050 0.9867706      1.560233  
1 1 1 5  2  7  o 72.879  0.9670 53.014  1.3176  53.486  2.3253  52.791  1.5991  73.111  1.5903 72.646  1.1006 0.4648666      1.933993  
1 1 1 5  2  8  o 59.268  1.0968 34.038  1.1930  37.994  2.2287  32.449  1.4125  61.592  1.8093 56.944  1.2402 4.648006       2.193557  
1 1 1 5  2  9  o 32.722  1.8284 10.688  1.1564  11.029  1.9110  10.491  1.4525  33.112  2.8856 32.333  2.2462 0.7792625      3.656788  
1 1 1 5  2  10 o 31.609  2.0305 10.037  1.1708  10.386  2.1695  9.8932  1.3907  31.902  3.4004 31.317  2.2204 0.5848408      4.061093  
1 1 1 5  2  11 o 18.848  3.3033 4.2442  1.2536  2.8205  2.2035  4.9254  1.5242  16.073  5.5878 21.622  3.5247 -5.548836      6.606596  
1 1 1 5  2  12 o 12.586  3.5059 1.7734  1.2893  1.3437  2.1773  2.0055  1.6000  12.247  5.1721 12.925  4.7343 -0.6779327     7.011744  
1 1 1 5  3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5  3  1  o 49.088  0.5790 24.130  0.5646  20.605  0.7873  27.863  0.8103  45.391  0.8672 52.784  0.7675 -7.392982      1.158094  
1 1 1 5  3  2  o 67.614  0.7606 45.630  1.0262  41.431  1.4199  50.221  1.4848  64.364  1.1030 70.864  1.0476 -6.500069      1.521206  
1 1 1 5  3  3  o 208.730 2.2449 436.104 9.3699  425.410 13.181  447.030 13.323  206.141 3.1970 211.318 3.1523 -5.176437      4.489719  
1 1 1 5  3  4  o 158.617 1.6956 251.859 5.3786  248.271 7.6020  255.456 7.6108  157.485 2.4136 159.749 2.3821 -2.264603      3.391139  
1 1 1 5  3  5  o 131.340 1.2899 173.282 3.3212  169.715 5.2162  175.714 4.3070  130.183 2.0034 132.496 1.6253 -2.312531      2.579787  
1 1 1 5  3  6  o 45.591  0.7743 20.743  0.6651  20.945  1.1566  20.643  0.8130  45.753  1.2640 45.429  0.8948 0.3241158      1.548646  
1 1 1 5  3  7  o 22.626  2.0196 4.5068  0.8383  6.8134  1.6353  3.6845  0.9764  26.071  3.1362 19.180  2.5454 6.891415       4.039168  
1 1 1 5  3  8  o 151.096 1.5479 231.849 4.3612  220.369 7.6145  237.454 5.3203  148.209 2.5688 153.983 1.7276 -5.774261      3.095705  
1 1 1 5  3  9  o 74.433  1.1802 55.971  1.6125  54.328  2.9135  56.697  1.9361  73.610  1.9790 75.255  1.2863 -1.645020      2.360311  
1 1 1 5  3  10 o 46.687  1.4886 22.250  1.2734  21.302  2.2977  22.670  1.5298  45.879  2.5040 47.494  1.6105 -1.615417      2.977216  
1 1 1 5  3  11 o 12.774  3.4357 0.5479  1.2687  3.1818  2.1980  -0.7680 1.5536  16.772  5.5892 8.7754  3.9971 7.997016       6.871407  
1 1 1 5  3  12 o 13.963  3.5629 2.4438  1.2278  2.5212  2.1908  2.4084  1.4824  14.069  5.4504 13.857  4.5902 0.2114496      7.125789  
1 1 1 5  4  0  o 199.557 4.2485 399.085 16.939  399.085 16.939  399.085 16.939  199.557 4.2485 199.557 4.2485 -0.000000      0.000000  
1 1 1 5  4  1  o 113.593 1.2684 129.061 2.8815  129.495 4.1022  128.639 4.0483  113.781 1.8027 113.405 1.7849 0.3762283      2.536851  
1 1 1 5  4  2  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 5  4  3  o 346.869 3.7339 1206.86 25.886  1148.47 36.385  1266.70 36.834  338.355 5.3768 355.384 5.1823 -17.02853      7.467704  
1 1 1 5  4  4  o 58.920  0.7060 34.709  0.8317  36.137  1.1885  33.338  1.1641  60.107  0.9886 57.733  1.0082 2.374771       1.412065  
1 1 1 5  4  5  o 113.468 1.1476 129.244 2.5309  127.292 4.0783  130.467 3.2277  112.756 1.8085 114.180 1.4134 -1.424004      2.295276  
1 1 1 5  4  6  o 45.902  0.8437 21.083  0.7395  21.068  1.2473  21.092  0.9184  45.885  1.3591 45.918  1.0000 -0.3294754E-01 1.687382  
1 1 1 5  4  7  o 30.674  1.4676 9.5215  0.8308  9.1496  1.4831  9.6915  1.0030  30.227  2.4533 31.122  1.6114 -0.8949986     2.935154  
1 1 1 5  4  8  f 82.037  1.0561 66.944  1.6059  68.531  2.8905  66.235  1.9314  82.719  1.7472 81.355  1.1870 1.363213       2.112253  
1 1 1 5  4  9  o 59.104  1.1982 34.758  1.3282  35.683  2.3394  34.318  1.6135  59.662  1.9606 58.546  1.3780 1.116020       2.396397  
1 1 1 5  4  10 o 46.736  1.6723 21.867  1.3285  22.526  2.7457  21.666  1.5180  47.052  2.9177 46.420  1.6351 0.6322517      3.344647  
1 1 1 5  4  11 o 12.959  3.5271 1.3940  1.1960  1.8060  2.2221  1.2260  1.4190  14.156  5.4882 11.763  4.4317 2.393210       7.054113  
1 1 1 5  5  0  o 68.489  1.4812 46.977  2.0268  46.977  2.0268  46.977  2.0268  68.489  1.4812 68.489  1.4812 -0.000000      0.000000  
1 1 1 5  5  1  f 22.089  0.4402 4.9165  0.1808  4.9817  0.2194  4.7782  0.3194  22.319  0.4914 21.859  0.7306 0.4607735      0.8804869 
1 1 1 5  5  2  o 278.094 3.0742 774.625 17.098  780.879 24.209  768.401 24.151  279.216 4.3352 276.973 4.3599 2.242523       6.148348  
1 1 1 5  5  3  o 128.348 1.3720 164.790 3.5218  166.316 5.0000  163.288 4.9614  128.938 1.9389 127.759 1.9417 1.178955       2.744012  
1 1 1 5  5  4  o 128.870 1.3885 166.251 3.5785  163.931 5.0456  168.600 5.0761  127.965 1.9715 129.776 1.9557 -1.810997      2.776953  
1 1 1 5  5  5  o 74.931  0.8510 56.135  1.2426  56.370  1.9980  55.986  1.5869  75.054  1.3311 74.807  1.0607 0.2463684      1.701978  
1 1 1 5  5  6  o 109.946 1.1807 121.319 2.5266  119.532 4.0566  122.452 3.2296  109.272 1.8562 110.621 1.4598 -1.349358      2.361424  
1 1 1 5  5  7  o 34.652  1.2672 11.970  0.8534  12.212  1.3875  11.823  1.0824  34.929  1.9862 34.375  1.5743 0.5543709      2.534477  
1 1 1 5  5  8  o 114.838 1.2404 132.676 2.6650  130.428 4.6657  133.765 3.2468  114.080 2.0449 115.597 1.4044 -1.517227      2.480727  
1 1 1 5  5  9  o 48.158  1.5064 23.099  1.4094  23.933  2.3016  22.598  1.7827  48.833  2.3566 47.483  1.8772 1.349720       3.012875  
1 1 1 5  5  10 o 31.748  2.3242 10.748  1.3258  9.2470  2.3914  11.415  1.5931  29.909  3.9978 33.587  2.3716 -3.677877      4.648335  
1 1 1 5  5  11 o 18.851  3.2529 4.3116  1.3379  1.8889  2.1094  5.9421  1.7306  14.089  5.3756 23.613  3.6644 -9.523530      6.505760  
1 1 1 5  6  0  o 28.980  0.6115 8.4096  0.3541  8.4096  0.3541  8.4096  0.3541  28.980  0.6115 28.980  0.6115 -0.000000      0.000000  
1 1 1 5  6  1  o 309.880 3.4965 962.094 21.670  958.094 30.628  966.103 30.664  309.234 4.9523 310.526 4.9374 -1.291595      6.993070  
1 1 1 5  6  2  o 280.518 3.1201 788.480 17.503  773.356 24.685  803.772 24.822  277.809 4.4427 283.227 4.3820 -5.418213      6.240136  
1 1 1 5  6  3  o 180.155 1.9335 324.837 6.9665  322.285 9.8499  327.391 9.8545  179.447 2.7445 180.863 2.7243 -1.416855      3.867056  
1 1 1 5  6  4  o 67.919  0.7119 46.120  0.9491  46.267  1.4944  46.021  1.2287  68.007  1.0987 67.830  0.9057 0.1768570      1.423894  
1 1 1 5  6  5  o 116.656 1.1710 134.910 2.6771  142.743 4.2848  129.894 3.4287  119.395 1.7944 113.917 1.5049 5.477890       2.341901  
1 1 1 5  6  6  o 153.189 1.5926 236.296 4.7657  228.973 7.5418  241.163 6.1489  151.176 2.4944 155.202 1.9809 -4.026169      3.185277  
1 1 1 5  6  7  o 87.087  1.0420 75.534  1.7486  77.173  2.9050  74.602  2.1897  87.819  1.6540 86.356  1.2678 1.463112       2.084006  
1 1 1 5  6  8  o 45.214  1.3216 20.469  1.1801  20.543  1.8202  20.415  1.5501  45.278  2.0100 45.150  1.7166 0.1283722      2.643252  
1 1 1 5  6  9  o 51.584  1.4808 26.447  1.4531  27.518  2.4944  25.897  1.7878  52.341  2.3828 50.828  1.7587 1.513432       2.961552  
1 1 1 5  6  10 o 17.957  3.2643 3.7258  1.2402  1.7989  2.1667  4.6649  1.5126  14.595  5.4807 21.319  3.5474 -6.724286      6.528560  
1 1 1 5  6  11 o 27.380  2.6691 8.0553  1.4570  8.9717  2.1404  7.2639  1.9890  28.859  3.7084 25.901  3.8397 2.958525       5.338101  
1 1 1 5  7  0  o 111.223 1.7222 123.810 3.8288  123.810 3.8288  123.810 3.8288  111.223 1.7222 111.223 1.7222 -0.000000      0.000000  
1 1 1 5  7  1  o 173.079 1.9249 300.026 6.6559  284.692 9.4308  315.244 9.3949  168.666 2.7957 177.492 2.6466 -8.826447      3.849731  
1 1 1 5  7  2  o 84.160  0.9486 70.790  1.5948  65.983  2.2243  75.873  2.2877  81.222  1.3693 87.097  1.3133 -5.875282      1.897292  
1 1 1 5  7  3  o 94.702  1.0484 89.625  1.9847  86.413  2.7572  93.080  2.8592  92.942  1.4833 96.461  1.4821 -3.518417      2.096828  
1 1 1 5  7  4  o 119.404 1.1871 143.221 2.7661  140.295 4.4025  145.129 3.5555  118.381 1.8595 120.427 1.4762 -2.046722      2.374213  
1 1 1 5  7  5  o 79.106  0.8668 62.822  1.3317  61.752  2.1492  63.488  1.6966  78.551  1.3680 79.660  1.0649 -1.109047      1.733641  
1 1 1 5  7  6  o 35.179  1.1272 11.970  0.6923  13.240  1.4008  11.559  0.7964  36.365  1.9260 33.992  1.1715 2.373604       2.254321  
1 1 1 5  7  7  o 114.101 1.2355 130.353 2.7556  130.015 4.3862  130.573 3.5418  113.969 1.9243 114.233 1.5503 -0.2636261     2.471072  
1 1 1 5  7  8  o 35.599  1.8984 12.702  1.3476  11.404  1.8736  14.092  1.9396  33.713  2.7787 37.484  2.5873 -3.770931      3.796725  
1 1 1 5  7  9  o 76.900  1.1815 58.851  1.7195  60.753  2.9784  57.900  2.1058  77.789  1.9145 76.012  1.3852 1.776276       2.363030  
1 1 1 5  7  10 o 19.558  3.4639 4.0347  1.2529  4.4504  2.3651  3.8726  1.4772  20.101  5.6496 19.015  4.0095 1.085657       6.927742  
1 1 1 5  7  11 o 15.668  3.6811 2.8128  1.3240  3.5265  2.1199  2.3563  1.6954  16.970  5.4869 14.365  4.9088 2.605141       7.362251  
1 1 1 5  8  0  o 69.447  1.1126 48.269  1.5445  48.269  1.5445  48.269  1.5445  69.447  1.1126 69.447  1.1126 -0.000000      0.000000  
1 1 1 5  8  1  o 157.096 1.7337 246.750 5.4444  258.232 7.8158  235.927 7.5882  160.644 2.4327 153.548 2.4710 7.095993       3.467489  
1 1 1 5  8  2  o 69.243  0.9147 46.584  1.2188  43.263  1.5060  52.887  2.0749  65.770  1.1449 72.716  1.4267 -6.945808      1.829302  
1 1 1 5  8  3  o 19.766  0.8728 4.2193  0.2828  3.3663  0.5754  4.4909  0.3247  18.341  1.5685 21.190  0.7661 -2.848780      1.745569  
1 1 1 5  8  4  o 89.376  0.9138 80.726  1.5878  76.379  2.5286  83.556  2.0402  87.363  1.4472 91.389  1.1162 -4.025917      1.827634  
1 1 1 5  8  5  o 77.614  0.9148 59.205  1.3608  63.974  2.3176  56.696  1.6811  79.950  1.4494 75.278  1.1166 4.672638       1.829634  
1 1 1 5  8  6  o 120.775 1.3082 146.265 3.0832  144.886 4.9221  147.155 3.9552  120.292 2.0459 121.258 1.6309 -0.9661407     2.616419  
1 1 1 5  8  7  o 37.303  1.5141 14.034  1.0510  13.663  1.8544  14.210  1.2757  36.927  2.5109 37.680  1.6928 -0.7522278     3.028255  
1 1 1 5  8  8  f 128.015 1.4560 166.780 3.6374  151.101 5.6542  177.850 4.7510  122.770 2.3027 133.261 1.7826 -10.49061      2.912095  
1 1 1 5  8  9  o 36.039  1.8991 12.950  1.3532  14.081  2.1101  12.159  1.7636  37.344  2.8251 34.734  2.5387 2.610558       3.798202  
1 1 1 5  8  10 o 13.795  3.3594 1.8870  1.2223  -0.3535 2.2808  2.7899  1.4478  11.549  5.0883 16.042  4.3876 -4.492575      6.718752  
1 1 1 5  8  11 o 29.418  3.1377 10.244  1.4493  9.2453  2.9979  10.549  1.6556  27.120  5.7069 31.716  2.6101 -4.595697      6.275419  
1 1 1 5  9  0  o 477.665 10.803 2299.30 103.089 2299.30 103.089 2299.30 103.089 477.665 10.803 477.665 10.803 -0.000000      0.000000  
1 1 1 5  9  1  o 96.995  1.0820 94.125  2.0985  95.684  2.9536  92.536  2.9820  97.806  1.5099 96.183  1.5502 1.622841       2.164020  
1 1 1 5  9  2  o 140.845 1.8793 198.975 5.0049  199.736 6.1531  197.488 8.6034  141.271 2.1778 140.419 3.0635 0.8525543      3.758671  
1 1 1 5  9  3  o 62.420  0.7439 38.970  0.9286  39.411  1.3246  38.543  1.3023  62.767  1.0552 62.073  1.0490 0.6944351      1.487864  
1 1 1 5  9  4  o 95.453  0.9593 91.419  1.7905  90.020  2.8375  92.344  2.3081  94.837  1.4960 96.069  1.2013 -1.231377      1.918606  
1 1 1 5  9  5  o 196.573 2.0075 386.297 7.7420  393.497 12.250  381.507 9.9902  198.044 3.0927 195.103 2.5602 2.940201       4.014921  
1 1 1 5  9  6  o 217.789 2.2452 475.664 9.5841  474.897 15.136  476.177 12.383  217.587 3.4782 217.991 2.8402 -0.4043732     4.490492  
1 1 1 5  9  7  o 90.223  1.0880 81.383  1.9022  81.877  3.1053  81.086  2.4066  90.432  1.7169 90.015  1.3368 0.4166946      2.175951  
1 1 1 5  9  8  o 37.524  1.6000 14.081  1.1643  14.332  1.9022  13.932  1.4723  37.773  2.5179 37.274  1.9750 0.4991417      3.200057  
1 1 1 5  9  9  o 108.372 1.3301 117.559 2.8199  119.594 4.4988  116.242 3.6190  109.099 2.0618 107.645 1.6810 1.454048       2.660205  
1 1 1 5  9  10 o 24.469  2.8477 6.7145  1.2827  5.0602  2.0147  7.8421  1.6634  21.333  4.8333 27.604  3.0129 -6.271212      5.695434  
1 1 1 5  9  11 o 24.277  3.5722 5.1715  1.2519  11.043  3.4858  4.3021  1.3414  28.966  6.1972 19.587  3.5550 9.378559       7.144442  
1 1 1 5  10 0  o 25.689  0.6481 6.6823  0.3167  6.8235  0.3952  6.4288  0.5295  26.088  0.7588 25.289  1.0509 -0.000000      0.000000  
1 1 1 5  10 1  o 181.644 1.9881 330.287 7.2190  316.199 10.115  344.910 10.306  177.695 2.8463 185.594 2.7764 -7.898224      3.976134  
1 1 1 5  10 2  o 96.898  1.2769 93.331  2.3640  91.822  2.9259  96.167  4.0120  95.792  1.5272 98.005  2.0469 -2.213531      2.553815  
1 1 1 5  10 3  o 75.001  0.8690 56.283  1.3031  54.349  1.8362  58.245  1.8495  73.703  1.2457 76.300  1.2120 -2.597099      1.737998  
1 1 1 5  10 4  o 8.8549  2.0211 0.7429  0.4754  -0.4165 0.8718  1.2337  0.5672  6.8366  3.0674 10.873  2.6326 -4.036567      4.042231  
1 1 1 5  10 5  o 57.075  0.9347 32.070  0.9999  34.081  1.7778  31.140  1.2093  58.358  1.5231 55.793  1.0838 2.565113       1.869377  
1 1 1 5  10 6  o 113.962 1.2545 129.032 2.7840  134.014 4.5207  125.988 3.5335  115.712 1.9534 112.211 1.5745 3.500908       2.508976  
1 1 1 5  10 7  o 48.017  1.2081 23.061  1.0832  23.168  1.9141  23.011  1.3137  48.086  1.9903 47.948  1.3699 0.1386414      2.416208  
1 1 1 5  10 8  o 40.794  1.5434 16.556  1.2166  17.260  2.0165  16.153  1.5255  41.452  2.4324 40.135  1.9004 1.316730       3.086719  
1 1 1 5  10 9  o 31.433  2.2700 10.356  1.3721  8.3590  2.1222  11.791  1.7987  28.673  3.7006 34.193  2.6301 -5.520226      4.540053  
1 1 1 5  10 10 o 15.274  3.4920 2.5259  1.2320  1.7603  2.0092  2.9871  1.5595  14.064  5.2785 16.483  4.5730 -2.418879      6.983915  
1 1 1 5  10 11 f 34.901  1.6997 13.111  1.1516  10.795  1.7394  14.918  1.5366  31.845  2.7311 37.957  2.0241 -6.112755      3.399353  
1 1 1 5  11 0  o 183.012 2.4153 334.949 8.4540  332.836 10.512  338.819 14.225  182.265 2.8853 183.759 3.8744 -0.000000      0.000000  
1 1 1 5  11 1  o 59.266  0.7059 35.178  0.8356  33.321  1.1879  36.997  1.1757  57.715  1.0291 60.817  0.9666 -3.101650      1.411857  
1 1 1 5  11 2  o 99.633  1.1232 99.357  2.2379  98.517  3.1796  100.182 3.1504  99.215  1.6024 100.051 1.5744 -0.8362503     2.246423  
1 1 1 5  11 3  o 92.138  1.0434 84.977  1.9222  84.441  2.7466  85.491  2.6912  91.852  1.4951 92.423  1.4559 -0.5710526     2.086865  
1 1 1 5  11 4  o 65.745  0.8220 42.564  1.0271  45.411  1.7769  41.136  1.2586  67.365  1.3188 64.125  0.9814 3.239586       1.643903  
1 1 1 5  11 5  o 67.726  0.9064 45.881  1.1808  45.932  1.9603  45.853  1.4792  67.750  1.4467 67.702  1.0925 0.4862976E-01  1.812855  
1 1 1 5  11 6  o 162.201 1.6862 263.827 5.3463  261.748 8.4971  265.190 6.8784  161.647 2.6283 162.756 2.1131 -1.108765      3.372407  
1 1 1 5  11 7  o 66.860  0.8814 44.735  1.1785  44.132  1.6585  45.351  1.6749  66.405  1.2488 67.316  1.2441 -0.9103699     1.762727  
1 1 1 5  11 8  o 117.833 1.3837 138.702 3.2057  136.600 4.1532  141.799 5.0419  116.758 1.7786 118.908 2.1201 -2.150635      2.767309  
1 1 1 5  11 9  o 32.151  2.0668 10.304  1.3015  11.424  2.1028  9.6091  1.6571  33.503  3.1382 30.798  2.6903 2.704733       4.133520  
1 1 1 5  11 10 o 13.309  3.5524 1.5211  1.3585  0.0913  2.2378  2.3555  1.7096  11.787  5.1166 14.831  4.9294 -3.043601      7.104830  
1 1 1 5  11 11 o 15.312  3.4444 2.9405  1.2802  4.3026  1.7992  1.5437  1.8219  18.356  4.8336 12.268  4.9084 6.088647       6.888885  
1 1 1 5  12 0  o 30.194  0.7733 9.1612  0.4223  9.1709  0.5013  9.1374  0.7835  30.248  0.8300 30.140  1.3050 -0.000000      0.000000  
1 1 1 5  12 1  o 90.286  1.0252 81.568  1.8511  80.994  2.6073  82.152  2.6287  89.966  1.4490 90.607  1.4506 -0.6410446     2.050350  
1 1 1 5  12 2  o 145.154 1.5992 211.090 4.6424  211.079 6.5359  211.101 6.5951  145.151 2.2514 145.156 2.2717 -0.5096436E-02 3.198377  
1 1 1 5  12 3  o 99.612  1.1809 99.321  2.3473  98.989  3.2106  99.702  3.4404  99.437  1.6144 99.787  1.7239 -0.3494797     2.361773  
1 1 1 5  12 4  f 144.390 1.7129 209.138 4.9312  212.466 6.7452  205.318 7.2273  145.637 2.3158 143.143 2.5245 2.493973       3.425772  
1 1 1 5  12 5  o 101.427 1.1177 102.044 2.1938  106.446 3.6243  99.499  2.7560  103.131 1.7571 99.724  1.3818 3.406532       2.235367  
1 1 1 5  12 6  o 53.592  0.8240 28.713  0.8826  29.217  1.2770  28.253  1.2212  54.041  1.1815 53.142  1.1490 0.8986664      1.648043  
1 1 1 5  12 7  o 66.543  1.0417 44.702  1.3722  47.721  1.8542  41.046  2.0403  69.053  1.3426 64.032  1.5932 5.021515       2.083483  
1 1 1 5  12 8  o 67.559  1.0264 45.806  1.3772  45.023  2.0638  46.434  1.8493  67.030  1.5394 68.088  1.3580 -1.057831      2.052810  
1 1 1 5  12 9  o 27.177  2.2271 7.6882  1.1829  9.2102  1.6380  6.0294  1.7100  30.114  2.7197 24.239  3.5274 5.875324       4.454109  
1 1 1 5  12 10 o 13.827  3.1753 2.0613  1.0246  2.5398  1.4160  1.5356  1.4843  15.079  4.4154 12.576  4.5645 2.503649       6.350573  
1 1 1 5  12 11 o 11.898  3.2021 1.4266  1.1278  0.3378  1.6404  2.4025  1.5530  9.9593  4.3521 13.836  4.6982 -3.877045      6.404148  
1 1 1 5  13 0  o 138.085 1.8964 190.428 5.0352  188.548 6.2989  193.756 8.3803  137.189 2.2971 138.982 3.0180 -0.000000      0.000000  
1 1 1 5  13 1  o 52.040  0.9791 26.784  0.8207  27.640  1.8327  26.569  0.9179  52.543  1.7440 51.537  0.8905 1.006195       1.958241  
1 1 1 5  13 2  o 89.548  1.0948 80.271  1.9607  80.253  2.7677  80.289  2.7781  89.538  1.5455 89.558  1.5510 -0.1966858E-01 2.189566  
1 1 1 5  13 3  o 51.139  0.8045 26.161  0.8223  26.068  1.1411  26.261  1.1860  51.045  1.1178 51.233  1.1575 -0.1883698     1.609084  
1 1 1 5  13 4  o 183.311 2.1670 337.652 7.9137  344.964 10.795  329.158 11.635  185.487 2.9100 181.135 3.2117 4.351501       4.333974  
1 1 1 5  13 5  o 72.426  0.8054 52.492  1.1661  51.464  1.6620  53.489  1.6367  71.727  1.1585 73.125  1.1191 -1.397919      1.610766  
1 1 1 5  13 6  o 33.903  1.1319 11.509  0.7674  11.402  1.0922  11.613  1.0784  33.748  1.6183 34.059  1.5831 -0.3111000     2.263870  
1 1 1 5  13 7  o 11.371  2.9557 0.9736  0.9504  1.6921  1.1482  -0.5902 1.6939  12.962  4.0171 9.7793  4.3368 3.182996       5.911457  
1 1 1 5  13 8  o 8.6579  2.8170 -1.3749 1.1650  -0.3553 1.4902  -2.9770 1.8681  9.3749  4.1220 7.9408  3.8406 1.434028       5.633903  
1 1 1 5  13 9  o 50.432  1.1906 25.650  1.1982  26.972  1.6712  24.251  1.7189  51.786  1.6135 49.079  1.7512 2.706909       2.381183  
1 1 1 5  13 10 o 27.221  2.0953 7.8581  1.1306  6.9994  1.6408  8.6344  1.5601  25.683  3.1943 28.758  2.7125 -3.074310      4.190649  
1 1 1 5  14 0  o 122.951 1.9810 150.261 4.3815  148.475 5.1595  154.879 8.2975  121.736 2.1206 124.167 3.3467 -0.000000      0.000000  
1 1 1 5  14 1  o 92.272  1.0273 84.818  1.8757  87.899  2.8924  82.582  2.4640  93.706  1.5433 90.838  1.3562 2.867958       2.054573  
1 1 1 5  14 2  o 249.299 3.9170 625.109 17.267  637.053 33.547  620.805 20.139  250.229 6.7032 248.369 4.0543 1.859253       7.833934  
1 1 1 5  14 3  o 98.194  1.3673 95.687  2.6088  93.097  3.2966  100.028 4.2672  96.444  1.7091 99.944  2.1348 -3.500435      2.734635  
1 1 1 5  14 4  o 218.407 2.5530 479.698 11.124  496.401 15.376  461.353 16.114  222.437 3.4562 214.376 3.7584 8.060089       5.105965  
1 1 1 5  14 5  o 47.859  0.7976 22.964  0.7605  25.333  1.0776  20.613  1.0735  50.324  1.0707 45.394  1.1825 4.930233       1.595172  
1 1 1 5  14 6  o 36.228  1.1005 13.194  0.7928  14.818  1.1203  11.565  1.1219  38.473  1.4560 33.983  1.6507 4.489563       2.201066  
1 1 1 5  14 7  o 41.045  1.2579 16.887  1.0326  16.745  1.4630  17.028  1.4577  40.872  1.7897 41.217  1.7683 -0.3452721     2.515900  
1 1 1 5  14 8  f 57.869  1.0535 33.575  1.2192  33.431  1.7363  33.715  1.7123  57.745  1.5034 57.993  1.4763 -0.2475510     2.107048  
1 1 1 5  14 9  o 18.489  3.1491 3.7910  1.1618  3.0135  1.6573  4.5422  1.6291  16.536  4.7557 20.442  4.1294 -3.905645      6.298294  
1 1 1 5  14 10 o 16.358  3.2691 3.1267  1.1396  4.1507  1.6948  2.2818  1.5395  18.681  4.5679 14.034  4.6777 4.646976       6.538139  
1 1 1 5  15 0  o 6.7931  2.8763 0.5233  0.6257  0.6274  0.7120  0.1703  1.3114  6.6925  3.6997 6.8938  4.4050 -0.000000      0.000000  
1 1 1 5  15 1  o 80.614  1.3559 67.480  1.7695  60.981  3.7927  69.289  2.0006  78.009  2.4309 83.219  1.2020 -5.209496      2.711876  
1 1 1 5  15 2  o 56.369  1.1619 33.185  1.1375  28.983  2.1848  34.748  1.3324  53.802  2.0304 58.936  1.1304 -5.134068      2.323824  
1 1 1 5  15 3  o 33.903  1.4822 11.043  0.9827  13.917  1.6086  9.3318  1.2412  37.278  2.1575 30.528  2.0329 6.749704       2.964360  
1 1 1 5  15 4  o 44.131  1.1833 19.631  1.0303  18.536  1.5674  20.465  1.3673  43.037  1.8210 45.225  1.5116 -2.188763      2.366630  
1 1 1 5  15 5  o 102.118 1.3053 104.402 2.6655  105.443 3.8066  103.402 3.7336  102.616 1.8548 101.620 1.8370 0.9967194      2.610522  
1 1 1 5  15 6  o 80.609  0.9226 65.088  1.4859  63.044  2.1262  67.039  2.0774  79.370  1.3394 81.849  1.2690 -2.479652      1.845115  
1 1 1 5  15 7  o 14.731  2.8110 2.0790  0.9519  3.7814  1.3852  0.5552  1.3104  19.030  3.7736 10.432  4.1673 8.598019       5.621920  
1 1 1 5  15 8  o 26.653  2.0151 7.1711  1.0683  7.5468  1.6123  6.8770  1.4262  27.257  2.9576 26.048  2.7377 1.208672       4.030161  
1 1 1 5  15 9  o 37.365  1.5621 14.191  1.1595  14.236  1.5545  14.134  1.7410  37.467  2.0745 37.262  2.3362 0.2046242      3.124292  
1 1 1 5  15 10 o 17.944  3.0085 3.7123  1.0984  2.2849  1.4578  5.5865  1.6705  13.869  4.5519 22.019  3.9351 -8.150666      6.017042  
1 1 1 5  16 0  o 21.183  2.3657 4.3014  0.7103  4.0404  0.7784  5.6018  1.7375  19.796  2.0030 22.570  4.2865 -0.000000      0.000000  
1 1 1 5  16 1  o 15.564  2.4848 2.5361  0.6537  2.3057  1.4111  2.5990  0.7376  15.020  4.4108 16.109  2.2893 -1.088688      4.969518  
1 1 1 5  16 2  o 39.844  1.1953 15.886  0.8307  15.896  1.6438  15.883  0.9627  39.843  2.0628 39.845  1.2080 -0.1651764E-02 2.390509  
1 1 1 5  16 3  o 49.363  1.3190 24.920  1.2577  22.122  1.9958  26.763  1.6197  47.008  2.1228 51.717  1.5660 -4.709358      2.637906  
1 1 1 5  16 4  o 68.413  1.3117 47.193  1.7128  45.679  2.8681  48.031  2.1353  67.545  2.1231 69.282  1.5410 -1.737305      2.623445  
1 1 1 5  16 5  o 24.567  2.8982 6.0573  1.2811  6.5368  2.3395  5.8520  1.5310  25.005  4.8511 24.128  3.1726 0.8769035      5.796432  
1 1 1 5  16 6  o 23.482  1.7387 5.5155  0.8148  5.9979  1.1965  5.0984  1.1126  24.436  2.4483 22.528  2.4694 1.907625       3.477348  
1 1 1 5  16 7  o 12.362  2.8887 1.1972  0.9477  2.5672  1.3415  -0.1677 1.3390  15.589  4.2054 9.1347  3.9615 6.454638       5.777467  
1 1 1 5  16 8  o 59.766  1.0227 35.747  1.2202  38.218  1.7914  33.608  1.6667  61.685  1.4520 57.847  1.4406 3.837887       2.045450  
1 1 1 5  16 9  o 30.436  1.6286 9.4654  0.9903  8.8920  1.3691  10.095  1.4341  29.465  2.3232 31.407  2.2831 -1.942154      3.257286  
1 1 1 5  16 10 o 20.392  2.9225 5.1437  1.1516  3.8131  1.7447  6.1710  1.5330  17.189  4.8591 23.595  3.2484 -6.406199      5.844905  
1 1 1 5  17 0  o 44.020  1.3835 19.434  0.9660  19.390  1.0787  19.616  2.1703  43.977  1.2286 44.063  2.4792 -0.000000      0.000000  
1 1 1 5  17 1  o 28.028  1.1290 7.7943  0.6301  8.7396  0.9422  7.0293  0.8476  29.553  1.5941 26.504  1.5991 3.049046       2.257905  
1 1 1 5  17 2  o 56.642  1.2129 32.170  1.2782  31.928  2.2674  32.283  1.5475  56.478  2.0073 56.806  1.3621 -0.3278618     2.425814  
1 1 1 5  17 3  o 83.896  1.6220 70.516  2.7079  70.106  4.0308  70.852  3.6557  83.668  2.4088 84.124  2.1728 -0.4554977     3.243988  
1 1 1 5  17 4  o 30.671  2.1214 9.8435  1.2034  8.3282  2.0608  10.628  1.4824  28.778  3.5805 32.563  2.2762 -3.785219      4.242723  
1 1 1 5  17 5  o 47.630  1.9444 23.817  1.6888  20.066  2.9634  25.621  2.0552  44.689  3.3156 50.571  2.0319 -5.882641      3.888736  
1 1 1 5  17 6  o 79.106  1.5399 63.019  2.3161  61.960  3.9256  63.585  2.8686  78.555  2.4986 79.656  1.8006 -1.101006      3.079840  
1 1 1 5  17 7  o 66.676  1.0586 44.609  1.3996  44.275  2.1187  44.867  1.8642  66.443  1.5944 66.908  1.3931 -0.4653015     2.117277  
1 1 1 5  17 8  o 44.443  1.2990 19.716  1.1446  21.585  1.7649  18.359  1.5037  46.224  1.9090 42.662  1.7623 3.561802       2.598099  
1 1 1 5  17 9  o 33.511  1.6147 11.474  1.0761  13.232  1.6149  10.071  1.4432  35.808  2.2550 31.214  2.3119 4.594418       3.229481  
1 1 1 5  18 0  o 115.555 1.9352 132.682 3.9090  131.431 4.5290  136.336 7.7403  114.566 1.9779 116.544 3.3267 -0.000000      0.000000  
1 1 1 5  18 1  o 53.026  0.9422 28.214  0.9661  27.793  1.5769  28.468  1.2224  52.704  1.4960 53.347  1.1458 -0.6423035     1.884343  
1 1 1 5  18 2  o 44.391  1.2754 18.566  0.9622  21.945  2.0565  17.618  1.0888  46.816  2.1964 41.965  1.2972 4.850834       2.550837  
1 1 1 5  18 3  o 18.037  3.6450 3.4068  1.3884  2.7786  2.1372  3.8655  1.8263  16.877  5.5114 19.196  4.7716 -2.319365      7.289957  
1 1 1 5  18 4  o 71.038  1.5064 50.871  1.9823  49.810  3.5316  51.359  2.3952  70.462  2.5060 71.614  1.6723 -1.151711      3.012781  
1 1 1 5  18 5  o 90.137  1.5660 81.884  2.6483  80.569  4.6116  82.530  3.2350  89.536  2.5753 90.737  1.7826 -1.200912      3.132054  
1 1 1 5  18 6  o 21.463  3.6545 5.2716  1.4817  3.4278  2.8587  5.9489  1.7326  18.705  6.3742 24.222  3.5766 -5.516743      7.309092  
1 1 1 5  18 7  o 41.203  1.2120 16.918  0.9909  18.295  1.5195  15.900  1.3070  42.637  1.7819 39.768  1.6433 2.869381       2.423978  
1 1 1 5  18 8  o 50.948  1.1535 26.257  1.1531  25.741  1.8056  26.612  1.4985  50.481  1.7884 51.414  1.4573 -0.9336586     2.306975  
1 1 1 5  18 9  o 10.468  2.9815 0.6304  0.9775  1.5213  1.4977  -0.0308 1.2902  12.183  4.5602 8.7531  3.8420 3.429732       5.962959  
1 1 1 5  19 0  o 24.245  3.0257 6.8576  0.9484  7.1188  1.0545  5.7514  2.1698  26.445  2.0170 22.045  5.7054 -0.000000      0.000000  
1 1 1 5  19 1  o 64.126  0.9938 40.555  1.2189  43.148  2.0786  39.195  1.5047  65.660  1.5828 62.591  1.2020 3.068851       1.987539  
1 1 1 5  19 2  o 50.917  1.2809 26.684  1.1000  24.617  2.2392  27.341  1.2629  49.561  2.2590 52.273  1.2080 -2.711792      2.561724  
1 1 1 5  19 3  o 58.253  1.3857 35.248  1.4382  31.215  2.6642  36.906  1.7085  55.787  2.3878 60.719  1.4069 -4.931427      2.771462  
1 1 1 5  19 4  o 57.092  1.6802 31.962  1.8970  38.498  2.9501  27.354  2.4771  61.958  2.3807 52.227  2.3715 9.730824       3.360322  
1 1 1 5  19 5  o 65.406  1.9774 0.0000  0.0000  ?       ?       42.887  2.5867  ?       ?      65.406  1.9774 ?              ?         
1 1 1 5  19 6  o 78.820  1.6862 58.246  2.4598  73.947  4.6303  52.072  2.9034  85.643  2.7032 71.998  2.0163 13.64546       3.372363  
1 1 1 5  19 7  o 24.151  1.9441 5.6601  0.9066  8.2976  1.4457  3.9504  1.1640  28.610  2.5266 19.691  2.9555 8.918211       3.888285  
1 1 1 5  19 8  o 20.816  2.3042 4.3998  0.9197  5.7447  1.4886  3.5693  1.1697  23.442  3.1751 18.191  3.3400 5.251329       4.608328  
1 1 1 5  19 9  o 8.0863  2.6635 -0.9081 1.0512  -0.6582 1.5728  -1.1098 1.4131  8.5728  3.9489 7.5998  3.5754 0.9729848      5.327037  
1 1 1 5  20 0  f 137.847 2.3240 191.841 5.6537  192.996 6.6113  188.698 10.907  138.765 2.3838 136.928 3.9902 -0.000000      0.000000  
1 1 1 5  20 1  o 68.706  1.0933 48.005  1.4011  45.169  2.4386  49.402  1.7119  67.152  1.8157 70.260  1.2182 -3.108055      2.186565  
1 1 1 5  20 2  o 15.806  3.0898 2.7338  0.9493  1.8204  1.9336  3.0240  1.0897  14.555  5.2168 17.057  3.3126 -2.501920      6.179699  
1 1 1 5  20 3  o 90.578  1.7173 81.722  2.8269  83.590  5.2655  80.966  3.3507  91.249  2.8852 89.908  1.8634 1.341568       3.434660  
1 1 1 5  20 4  o 108.265 1.9560 118.334 4.2128  104.910 5.9815  131.547 5.9343  102.112 2.9289 114.418 2.5933 -12.30643      3.911975  
1 1 1 5  20 5  o 27.583  3.2054 8.2755  1.6245  6.6929  2.6326  9.2487  2.0644  24.969  5.4236 30.198  3.4181 -5.228535      6.410888  
1 1 1 5  20 6  o 63.669  1.7031 41.453  2.0153  39.702  3.5437  42.290  2.4502  62.529  2.8336 64.809  1.8903 -2.279320      3.406230  
1 1 1 5  20 7  o 59.072  1.1980 35.357  1.3915  36.027  1.8193  34.413  2.1601  59.801  1.5211 58.343  1.8512 1.457748       2.395979  
1 1 1 5  20 8  o 8.1118  2.5802 -0.7458 0.8854  0.4071  1.3988  -1.5166 1.1438  9.8604  4.1540 6.3632  3.0615 3.497252       5.160310  
1 1 1 5  21 0  o 51.064  1.6743 21.073  1.3303  18.496  1.4450  35.399  3.4071  42.894  1.6901 59.233  2.8907 -0.000000      0.000000  
1 1 1 5  21 1  o 108.802 1.5590 120.723 3.1360  113.039 5.5403  124.345 3.8040  106.163 2.6093 111.440 1.7068 -5.276520      3.117949  
1 1 1 5  21 2  o 63.343  1.3657 39.968  1.4694  40.678  3.0363  39.751  1.6792  63.672  2.3844 63.015  1.3324 0.6567459      2.731371  
1 1 1 5  21 3  o 41.882  1.8918 18.751  1.4519  14.546  2.4563  21.009  1.8000  37.994  3.2325 45.771  1.9663 -7.776466      3.783605  
1 1 1 5  21 4  o 68.930  1.6507 47.760  2.2535  47.775  3.4342  47.749  2.9865  68.915  2.4916 68.945  2.1658 -0.3055573E-01 3.301335  
1 1 1 5  21 5  o 61.370  1.6319 38.248  1.8770  36.904  3.2571  38.916  2.2967  60.485  2.6924 62.255  1.8446 -1.770031      3.263715  
1 1 1 5  21 6  o 55.488  1.7732 31.229  1.8230  31.147  3.2572  31.266  2.1997  55.294  2.9454 55.682  1.9753 -0.3884506     3.546401  
1 1 1 5  21 7  o 17.499  3.3332 3.3112  1.1059  3.1147  1.3033  3.8165  2.0901  16.797  3.9428 18.200  5.3755 -1.402508      6.666425  
1 1 1 5  21 8  o 22.241  2.0560 5.3879  0.8791  4.8526  1.4059  5.7316  1.1266  21.090  3.3330 23.392  2.4081 -2.301754      4.111929  
1 1 1 5  22 0  o 57.242  1.4665 33.074  1.4898  33.224  1.7493  32.679  2.8427  57.554  1.5221 56.930  2.5071 -0.000000      0.000000  
1 1 1 5  22 1  o 38.115  1.3543 14.558  1.0152  14.624  1.5885  14.513  1.3199  38.178  2.0804 38.052  1.7344 0.1263008      2.708522  
1 1 1 5  22 2  o 65.996  1.6518 42.011  1.9679  47.667  3.7946  39.930  2.3016  68.871  2.7549 63.122  1.8232 5.749176       3.303521  
1 1 1 5  22 3  o 88.284  1.6974 80.065  2.7603  73.932  4.8877  82.936  3.3448  85.648  2.8534 90.921  1.8394 -5.273361      3.394860  
1 1 1 5  22 4  o 80.660  1.7577 65.356  2.8222  74.656  4.0968  56.958  3.8932  86.131  2.3782 75.189  2.5890 10.94231       3.515499  
1 1 1 5  22 5  o 41.004  2.0562 17.235  1.5725  16.765  2.7559  17.461  1.9149  40.453  3.4063 41.555  2.3040 -1.101524      4.112345  
1 1 1 5  22 6  o 15.045  4.1171 0.7300  1.4799  4.5206  3.4428  -0.1292 1.6391  20.084  6.9842 10.005  4.3615 10.07805       8.234194  
1 1 1 5  22 7  o 18.524  2.8886 3.5718  0.9839  2.9460  1.1779  5.0167  1.7898  16.198  3.7132 20.851  4.4258 -4.652254      5.777136  
1 1 1 5  22 8  o 16.563  2.4665 2.8310  0.8424  5.5582  1.3801  1.2117  1.0634  22.493  3.0678 10.633  3.8631 11.86048       4.933032  
1 1 1 5  23 0  o 86.188  1.5849 75.529  2.4540  76.812  2.9094  72.368  4.5682  87.550  1.6629 84.826  2.6987 -0.000000      0.000000  
1 1 1 5  23 1  o 34.848  1.5142 12.084  1.0300  12.679  1.6651  11.716  1.3108  35.523  2.3437 34.173  1.9179 1.349560       3.028418  
1 1 1 5  23 2  o 51.191  1.5625 26.364  1.3389  26.355  2.8104  26.367  1.5228  51.102  2.7498 51.280  1.4848 -0.1781693     3.125085  
1 1 1 5  23 3  o 42.455  4.1039 0.0000  0.0000  ?       ?       18.365  3.4846  ?       ?      42.455  4.1039 ?              ?         
1 1 1 5  23 4  o 46.474  1.9318 21.800  1.7670  22.642  2.7782  21.228  2.2897  47.166  2.9451 45.781  2.5007 1.384586       3.863591  
1 1 1 5  23 5  o 23.837  3.7559 6.3791  1.5832  5.8966  3.1404  6.5434  1.8331  22.570  6.5647 25.103  3.6512 -2.533775      7.511760  
1 1 1 5  23 6  o 22.578  3.6631 5.7258  1.5108  6.2729  2.7853  5.4977  1.7983  22.851  6.0128 22.305  4.1855 0.5460243      7.326140  
1 1 1 5  23 7  o 12.590  3.6466 1.3968  1.3738  0.8822  2.6876  1.5788  1.5984  12.810  5.5844 12.370  4.6911 0.4399290      7.293276  
1 1 1 5  24 0  o 36.681  2.1579 13.712  1.3781  13.612  1.6087  13.988  2.6712  36.647  2.2116 36.715  3.7061 -0.000000      0.000000  
1 1 1 5  24 1  o 81.659  1.5238 0.0000  0.0000  ?       ?       66.856  2.4886  ?       ?      81.659  1.5238 ?              ?         
1 1 1 5  24 2  o 36.385  2.4394 14.884  1.2814  11.388  3.0216  15.650  1.4149  33.294  4.5378 39.476  1.7921 -6.182350      4.878877  
1 1 1 5  24 3  o 12.295  3.5701 0.8278  1.1927  0.1107  2.7513  0.9937  1.3235  13.292  5.7202 11.298  4.2733 1.993787       7.140178  
1 1 1 5  24 4  o 32.705  2.8176 11.430  1.5618  10.505  3.1267  11.737  1.8027  31.450  4.9709 33.961  2.6542 -2.510485      5.635135  
1 1 1 5  24 5  o 42.733  2.0603 18.767  1.7418  19.256  2.6801  18.409  2.2918  43.125  3.1073 42.341  2.7064 0.7843208      4.120687  
1 1 1 5  24 6  o 17.506  4.1332 3.8026  1.5615  3.6179  3.3466  3.8540  1.7654  17.109  6.7141 17.903  4.8221 -0.7940941     8.266309  
1 1 1 5  24 7  o 20.848  3.7330 5.2436  1.4685  7.6777  2.6859  4.2057  1.7539  23.584  5.7405 18.113  4.7738 5.471645       7.466058  
1 1 1 5  25 0  o 89.440  1.7444 83.113  2.7517  86.147  3.2456  75.358  5.1893  92.622  1.7535 86.258  3.0161 -0.000000      0.000000  
1 1 1 5  25 1  o 66.637  1.3698 0.0000  0.0000  ?       ?       44.579  1.8256  ?       ?      66.637  1.3698 ?              ?         
1 1 1 5  25 2  o 75.998  1.5630 57.388  1.9246  60.007  4.2687  56.720  2.1563  76.846  2.7775 75.151  1.4346 1.695038       3.126078  
1 1 1 5  25 3  o 47.454  1.7567 22.612  1.3173  23.393  3.0074  22.427  1.4654  47.709  3.1518 47.199  1.5524 0.5104790      3.513387  
1 1 1 5  25 4  o 12.716  3.6307 1.0549  1.3860  0.5408  2.4193  1.3060  1.6910  12.846  5.4399 12.586  4.8097 0.2604694      7.261302  
1 1 1 5  25 5  o 39.985  2.1461 16.970  1.6849  16.056  2.5966  17.635  2.2144  38.831  3.3434 41.139  2.6914 -2.307896      4.292122  
1 1 1 5  25 6  o 17.320  3.6345 4.1004  1.3590  2.7557  2.6829  4.5645  1.5762  15.006  5.9727 19.633  4.1430 -4.627139      7.268970  
1 1 1 5  26 0  o 54.015  1.6433 29.814  1.5187  30.083  1.7529  29.004  3.0408  54.686  1.6058 53.345  2.8676 -0.000000      0.000000  
1 1 1 5  26 1  o 70.765  1.4159 0.0000  0.0000  ?       ?       50.366  2.0039  ?       ?      70.765  1.4159 ?              ?         
1 1 1 5  26 2  o 41.184  1.6822 17.314  1.1905  17.173  2.3958  17.360  1.3719  40.884  2.9300 41.485  1.6535 -0.6009789     3.364358  
1 1 1 5  26 3  o 12.997  3.6202 1.2836  1.2044  1.2930  2.5972  1.2810  1.3594  14.126  5.7787 11.868  4.3622 2.258154       7.240325  
1 1 1 5  26 4  o 34.715  2.1750 12.639  1.4199  12.784  2.4657  12.566  1.7368  34.570  3.5662 34.861  2.4910 -0.2912407     4.350042  
1 1 1 5  26 5  o 12.966  3.8854 0.0682  1.8833  3.5190  2.9188  -2.3932 2.4651  16.498  6.3150 9.4344  4.5283 7.063650       7.770736  
1 1 1 5  27 0  o 6.2498  4.1731 -0.2681 1.3716  -0.2681 1.3716  -0.2681 1.3716  6.2498  4.1731 6.2498  4.1731 -0.000000      0.000000  
1 1 1 5  27 1  o 63.480  1.3527 0.0000  0.0000  ?       ?       40.592  1.7173  ?       ?      63.480  1.3527 ?              ?         
1 1 1 5  27 2  o 8.8572  2.8886 -0.7701 1.0459  -1.0359 2.0889  -0.6812 1.2082  10.032  4.5917 7.6823  3.5061 2.349873       5.777255  
1 1 1 5  27 3  o 18.498  3.4924 4.1779  1.1944  3.6262  2.5663  4.3304  1.3495  17.188  6.0250 19.807  3.5336 -2.619314      6.984789  
1 1 1 5  27 4  o 10.903  3.0563 0.9641  1.0549  -1.8193 2.3342  1.6785  1.1826  9.5648  4.5340 12.241  4.0997 -2.675764      6.112666  
1 1 1 5  27 5  o 13.410  3.7985 1.6055  1.7008  -0.4769 2.3701  3.8164  2.4422  10.467  4.8315 16.352  5.8628 -5.884746      7.597079  
1 1 1 5  28 0  o 13.933  5.2356 2.7640  1.3580  2.7640  1.3580  2.7640  1.3580  13.933  5.2356 13.933  5.2356 -0.000000      0.000000  
1 1 1 5  28 1  o 12.636  4.0919 0.0000  0.0000  ?       ?       1.7750  1.1786  ?       ?      12.636  4.0919 ?              ?         
1 1 1 5  28 2  o 21.356  2.9453 5.3718  1.0826  4.8224  2.0843  5.5747  1.2669  19.728  5.2061 22.985  2.7561 -3.256605      5.890647  
1 1 1 5  28 3  o 9.5750  3.1486 -0.7244 1.2308  -0.2502 2.5170  -0.8735 1.4111  11.229  5.1075 7.9208  3.6835 3.308386       6.297153  
1 1 1 5  28 4  o 9.5244  2.9771 0.2581  1.0308  -1.2576 2.2954  0.6409  1.1537  9.6400  4.5415 9.4089  3.8506 0.2310772      5.954203  
1 1 1 5  29 0  o 6.2586  4.3383 -0.8597 1.7490  -0.8597 1.7490  -0.8597 1.7490  6.2586  4.3383 6.2586  4.3383 -0.000000      0.000000  
1 1 1 5  29 1  o 11.995  4.1521 0.0000  0.0000  ?       ?       1.6275  1.2156  ?       ?      11.995  4.1521 ?              ?         
1 1 1 5  29 2  o 38.534  1.7411 16.307  1.1342  14.640  2.2524  16.874  1.3128  36.530  3.0829 40.538  1.6192 -4.008072      3.482209  
1 1 1 6  1  0  o 264.953 6.2726 704.454 33.197  704.454 33.197  704.454 33.197  264.953 6.2726 264.953 6.2726 -0.000000      0.000000  
1 1 1 6  1  1  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 6  1  2  o 183.525 1.9722 337.026 7.2381  343.365 10.249  330.718 10.224  185.247 2.7662 181.802 2.8118 3.445251       3.944373  
1 1 1 6  1  3  o 201.719 2.1522 407.317 8.6820  407.110 12.190  407.530 12.368  201.669 3.0223 201.770 3.0650 -0.1011353     4.304463  
1 1 1 6  1  4  o 142.058 1.3851 201.379 3.8652  205.014 6.0911  198.929 5.0012  143.119 2.1280 140.998 1.7735 2.120468       2.770137  
1 1 1 6  1  5  o 121.845 1.1870 147.820 2.8398  152.692 4.4960  144.586 3.6631  123.495 1.8203 120.194 1.5238 3.301392       2.373920  
1 1 1 6  1  6  o 50.432  0.7885 25.319  0.7890  26.407  1.2043  24.501  1.0444  51.375  1.1720 49.489  1.0552 1.886272       1.577028  
1 1 1 6  1  7  o 139.326 1.4235 192.932 3.6716  197.924 6.6264  190.721 4.4105  140.592 2.3566 138.059 1.5973 2.532578       2.846927  
1 1 1 6  1  8  o 92.668  1.0828 85.785  1.8605  86.481  3.3339  85.470  2.2421  92.920  1.7940 92.416  1.2130 0.5041580      2.165574  
1 1 1 6  1  9  o 88.949  1.7107 70.233  2.4973  96.235  5.7755  64.254  2.7695  97.819  2.9521 80.080  1.7292 17.73945       3.421307  
1 1 1 6  1  10 o 28.587  2.6972 7.5435  1.3979  10.568  2.7696  6.5097  1.6192  31.916  4.3388 25.257  3.2055 6.659008       5.394447  
1 1 1 6  1  11 o 34.285  2.1081 12.363  1.3113  11.867  2.3959  12.575  1.5667  33.500  3.5760 35.071  2.2337 -1.571259      4.216281  
1 1 1 6  1  12 o 13.320  3.5211 2.1981  1.2749  1.5748  2.1473  2.5374  1.5844  12.520  5.2032 14.120  4.7455 -1.599174      7.042188  
1 1 1 6  2  0  o 229.484 5.1636 528.046 23.673  528.046 23.673  528.046 23.673  229.484 5.1636 229.484 5.1636 -0.000000      0.000000  
1 1 1 6  2  1  o 163.808 1.8122 268.474 5.9363  274.102 8.4170  262.903 8.3737  165.517 2.5426 162.099 2.5829 3.417633       3.624409  
1 1 1 6  2  2  o 123.437 1.3328 152.403 3.2903  151.336 4.6354  153.486 4.6712  123.002 1.8843 123.872 1.8855 -0.8706512     2.665622  
1 1 1 6  2  3  o 248.020 2.6549 616.072 13.169  612.503 18.558  619.692 18.690  247.297 3.7521 248.743 3.7570 -1.446487      5.309749  
1 1 1 6  2  4  o 228.910 2.4416 525.491 11.175  538.257 15.787  512.667 15.822  231.706 3.4066 226.115 3.4987 5.590897       4.883222  
1 1 1 6  2  5  o 109.354 1.1073 118.923 2.3544  122.917 3.8346  116.507 2.9828  110.808 1.7303 107.901 1.3822 2.906769       2.214598  
1 1 1 6  2  6  o 69.776  0.8715 48.754  1.2055  48.393  1.8271  49.031  1.6042  69.545  1.3136 70.007  1.1457 -0.4618149     1.743061  
1 1 1 6  2  7  o 33.468  1.4775 10.838  0.9127  12.180  1.6902  10.285  1.0844  34.876  2.4232 32.060  1.6912 2.815845       2.954957  
1 1 1 6  2  8  o 37.508  1.6915 13.839  1.1283  14.702  2.1973  13.530  1.3149  38.263  2.8714 36.753  1.7889 1.509445       3.383035  
1 1 1 6  2  9  o 82.324  1.1286 68.318  1.7486  66.589  3.0199  69.190  2.1446  81.512  1.8525 83.136  1.2898 -1.623604      2.257276  
1 1 1 6  2  10 o 48.068  1.6267 22.511  1.4948  26.205  2.5942  20.674  1.8290  50.855  2.5506 45.281  2.0196 5.573807       3.253313  
1 1 1 6  2  11 o 23.749  2.9240 6.2285  1.2638  5.9577  2.1889  6.3640  1.5478  22.817  4.9361 24.680  3.1357 -1.863222      5.847902  
1 1 1 6  3  0  o 103.324 1.6684 106.929 3.4430  109.994 4.9034  103.948 4.8354  104.788 2.3423 101.860 2.3764 -0.000000      0.000000  
1 1 1 6  3  1  o 229.123 2.5179 525.588 11.535  513.146 16.329  537.983 16.298  226.413 3.6060 231.833 3.5150 -5.420471      5.035746  
1 1 1 6  3  2  f 169.923 1.8505 288.613 6.2827  271.021 8.7491  307.341 9.0275  164.581 2.6580 175.265 2.5754 -10.68433      3.701026  
1 1 1 6  3  3  o 116.007 1.2606 134.678 2.9199  124.737 4.1024  144.886 4.1570  111.665 1.8369 120.349 1.7271 -8.683830      2.521292  
1 1 1 6  3  4  o 202.715 2.1678 411.977 8.7877  416.046 12.364  407.823 12.492  203.731 3.0345 201.698 3.0966 2.033295       4.335598  
1 1 1 6  3  5  o 45.599  0.8184 20.848  0.7448  21.869  1.0375  19.764  1.0698  46.753  1.1095 44.444  1.2035 2.309078       1.636890  
1 1 1 6  3  6  o 175.022 1.6598 306.105 5.4601  309.125 9.5395  304.634 6.6587  175.609 2.7161 174.434 1.9086 1.174789       3.319674  
1 1 1 6  3  7  o 53.899  1.0365 28.957  1.0443  29.369  1.8459  28.764  1.2664  54.175  1.7037 53.623  1.1808 0.5517006      2.072899  
1 1 1 6  3  8  o 52.779  1.2455 27.988  1.1922  27.695  2.2103  28.109  1.4159  52.565  2.1025 52.993  1.3359 -0.4276810     2.490994  
1 1 1 6  3  9  o 57.741  1.7399 32.761  1.7630  34.951  3.5088  32.021  2.0391  58.953  2.9759 56.528  1.8036 2.424908       3.479792  
1 1 1 6  3  10 f 54.479  1.4335 30.156  1.5081  29.053  2.4533  30.827  1.9120  53.608  2.2882 55.350  1.7272 -1.741817      2.866915  
1 1 1 6  3  11 o 35.900  1.9354 13.644  1.2899  12.458  2.2340  14.238  1.5798  34.457  3.2418 37.343  2.1153 -2.885830      3.870842  
1 1 1 6  4  0  o 57.197  0.9192 32.742  1.0495  33.432  1.5178  32.109  1.4528  57.774  1.3151 56.620  1.2845 -0.000000      0.000000  
1 1 1 6  4  1  o 109.607 1.1398 122.188 2.4364  130.868 3.1833  109.911 3.7857  114.389 1.3914 104.825 1.8057 9.563942       2.279625  
1 1 1 6  4  2  o 413.446 5.7016 1728.00 43.846  1743.35 53.163  1695.37 77.534  416.778 6.3779 410.115 9.4527 6.662750       11.40312  
1 1 1 6  4  3  o 341.519 3.6708 1169.70 25.073  1162.16 35.437  1177.27 35.479  340.414 5.2051 342.624 5.1776 -2.210175      7.341648  
1 1 1 6  4  4  o 80.796  0.8958 65.300  1.4466  62.220  2.0305  68.476  2.0615  78.860  1.2874 82.731  1.2459 -3.871048      1.791532  
1 1 1 6  4  5  o 51.221  0.8051 26.242  0.8246  26.603  1.1803  25.898  1.1526  51.564  1.1445 50.878  1.1327 0.6869888      1.610278  
1 1 1 6  4  6  o 118.046 1.2310 140.021 2.8285  137.095 4.5331  141.886 3.6196  117.019 1.9369 119.073 1.5199 -2.053841      2.462066  
1 1 1 6  4  7  o 61.014  0.9495 37.543  1.0913  36.342  1.8782  38.155  1.3409  60.267  1.5582 61.761  1.0855 -1.494797      1.899062  
1 1 1 6  4  8  o 62.971  1.0387 39.155  1.2071  41.099  2.2030  38.321  1.4430  64.059  1.7195 61.882  1.1659 2.176781       2.077491  
1 1 1 6  4  9  o 66.533  1.1803 43.767  1.4884  46.154  2.5833  42.580  1.8210  67.855  1.9035 65.211  1.3962 2.643524       2.360677  
1 1 1 6  4  10 o 48.076  1.5444 23.589  1.3016  22.830  2.5300  23.862  1.5178  47.426  2.6673 48.725  1.5576 -1.298283      3.088734  
1 1 1 6  4  11 o 20.680  3.1962 5.0841  1.2411  3.9123  2.1663  5.6567  1.5143  18.186  5.4943 23.173  3.2674 -4.987202      6.392397  
1 1 1 6  5  0  o 223.171 4.7907 499.174 21.361  499.174 21.361  499.174 21.361  223.171 4.7907 223.171 4.7907 -0.000000      0.000000  
1 1 1 6  5  1  o 330.586 3.6590 1095.64 24.182  1065.97 34.364  1124.75 34.035  326.138 5.2683 335.034 5.0793 -8.896851      7.318069  
1 1 1 6  5  2  o 73.580  1.0047 54.418  1.3973  54.977  1.7200  53.332  2.3962  74.141  1.1600 73.019  1.6408 1.122940       2.009427  
1 1 1 6  5  3  o 373.813 3.9900 1402.53 29.827  1386.99 42.300  1417.89 42.066  371.743 5.6894 375.882 5.5956 -4.139587      7.979938  
1 1 1 6  5  4  o 110.971 1.1985 123.263 2.6591  127.390 3.7723  119.186 3.7490  112.819 1.6718 109.123 1.7178 3.695915       2.397038  
1 1 1 6  5  5  o 136.768 1.3694 186.567 3.6565  190.919 5.8754  183.816 4.6714  138.042 2.1281 135.495 1.7238 2.547729       2.738703  
1 1 1 6  5  6  o 31.506  1.3180 9.7317  0.7623  10.451  1.4115  9.4353  0.9058  32.305  2.1847 30.707  1.4749 1.598379       2.635978  
1 1 1 6  5  7  o 63.032  0.9687 38.923  1.1517  42.201  2.0312  37.370  1.3981  64.943  1.5638 61.121  1.1437 3.821823       1.937433  
1 1 1 6  5  8  o 108.530 1.1621 117.650 2.3777  118.826 4.1296  117.067 2.9080  108.910 1.8959 108.149 1.3445 0.7609024      2.324211  
1 1 1 6  5  9  o 9.7824  3.1064 -0.5743 1.1684  -1.7818 2.2868  -0.1476 1.3593  10.293  4.7489 9.2722  4.0058 1.020457       6.212809  
1 1 1 6  5  10 o 20.118  3.2744 4.4000  1.1846  4.0029  2.3279  4.5388  1.3761  19.166  5.6765 21.070  3.2656 -1.904232      6.548755  
1 1 1 6  5  11 o 10.546  3.2150 -0.5530 1.2180  1.6634  2.1156  -1.6517 1.4896  13.562  5.3334 7.5307  3.5917 6.031386       6.430003  
1 1 1 6  6  0  o 169.788 3.6255 288.831 12.299  288.831 12.299  288.831 12.299  169.788 3.6255 169.788 3.6255 -0.000000      0.000000  
1 1 1 6  6  1  o 300.483 3.0327 906.457 17.877  915.062 23.188  893.849 28.068  302.296 3.8353 298.670 4.6988 3.625549       6.065390  
1 1 1 6  6  2  o 107.794 1.4362 116.182 2.9531  116.029 3.6609  116.468 4.9965  107.700 1.6996 107.888 2.3156 -0.1886902     2.872374  
1 1 1 6  6  3  o 242.526 2.6433 588.989 12.816  573.577 17.827  605.477 18.439  239.246 3.7256 245.806 3.7507 -6.559601      5.286604  
1 1 1 6  6  4  o 139.669 1.5009 195.389 4.1915  190.382 5.9286  200.393 5.9268  137.877 2.1500 141.461 2.0948 -3.584061      3.001783  
1 1 1 6  6  5  o 79.726  0.8852 63.822  1.3678  62.719  2.2186  64.498  1.7373  79.162  1.4013 80.290  1.0819 -1.128418      1.770352  
1 1 1 6  6  6  o 55.541  0.9819 31.025  1.0373  30.352  1.7547  31.386  1.2862  55.071  1.5931 56.011  1.1481 -0.9405174     1.963706  
1 1 1 6  6  7  o 22.764  2.1607 5.2972  0.9322  4.8605  1.5607  5.5394  1.1623  22.011  3.5452 23.517  2.4711 -1.506348      4.321435  
1 1 1 6  6  8  o 105.804 1.2349 112.538 2.5563  109.922 4.0352  114.291 3.3039  104.757 1.9260 106.850 1.5460 -2.092766      2.469743  
1 1 1 6  6  9  o 69.327  1.1062 47.002  1.4587  51.958  2.5375  44.556  1.7826  71.965  1.7630 66.688  1.3365 5.276817       2.212344  
1 1 1 6  6  10 o 40.776  1.7563 17.347  1.3672  14.950  2.2051  18.845  1.7427  38.329  2.8765 43.224  2.0159 -4.894936      3.512555  
1 1 1 6  6  11 o 23.711  3.1329 6.5552  1.4214  5.5163  2.1591  7.3499  1.8884  21.395  5.1089 26.027  3.6277 -4.631800      6.265831  
1 1 1 6  7  0  o 194.077 3.0224 377.111 11.725  377.111 11.725  377.111 11.725  194.077 3.0224 194.077 3.0224 -0.000000      0.000000  
1 1 1 6  7  1  o 98.665  0.9900 97.263  1.9077  96.882  2.4450  97.856  3.0500  98.420  1.2421 98.909  1.5418 -0.4891891     1.979918  
1 1 1 6  7  2  o 75.619  1.0159 56.714  1.4611  55.675  1.7978  58.734  2.5074  74.610  1.2048 76.627  1.6361 -2.016998      2.031821  
1 1 1 6  7  3  o 117.103 1.2757 137.256 2.9869  137.956 4.1760  136.523 4.2738  117.410 1.7784 116.796 1.8296 0.6140442      2.551477  
1 1 1 6  7  4  o 24.158  0.8795 5.8509  0.4228  5.1338  0.5936  6.5896  0.6024  22.651  1.3102 25.664  1.1736 -3.013081      1.759017  
1 1 1 6  7  5  o 121.548 1.2254 147.073 2.9116  151.880 4.6712  144.020 3.7234  123.148 1.8966 119.949 1.5521 3.199631       2.450714  
1 1 1 6  7  6  o 56.888  0.9083 32.306  1.0046  32.692  1.6283  32.068  1.2766  57.159  1.4243 56.617  1.1274 0.5420303      1.816534  
1 1 1 6  7  7  o 90.695  1.0936 81.937  1.9336  83.978  3.1209  80.666  2.4634  91.601  1.7036 89.789  1.3718 1.811310       2.187201  
1 1 1 6  7  8  o 69.233  1.1145 46.625  1.5017  53.784  2.4874  42.518  1.8838  73.291  1.6969 65.176  1.4452 8.114708       2.228916  
1 1 1 6  7  9  o 30.559  2.1365 9.1901  1.2262  10.178  2.1889  8.7385  1.4803  31.672  3.4556 29.447  2.5135 2.224548       4.273075  
1 1 1 6  7  10 o 33.887  2.0062 11.885  1.1451  11.364  2.3484  12.047  1.3116  33.214  3.5353 34.560  1.8975 -1.345810      4.012329  
1 1 1 6  7  11 o 20.842  3.1720 4.9863  1.2329  5.1845  2.1705  4.8920  1.4980  20.479  5.2697 21.205  3.5321 -0.7259159     6.343903  
1 1 1 6  8  0  o 193.334 2.5712 376.765 9.4090  381.819 11.621  367.146 16.033  195.287 2.9768 191.382 4.1931 -0.000000      0.000000  
1 1 1 6  8  1  o 245.170 2.7238 602.210 13.351  593.505 19.045  610.622 18.722  243.421 3.9120 246.919 3.7911 -3.497543      5.447563  
1 1 1 6  8  2  o 126.052 1.6571 158.577 3.9897  157.556 4.9474  160.476 6.7468  125.488 1.9713 126.617 2.6643 -1.129593      3.314244  
1 1 1 6  8  3  o 158.268 1.7222 250.976 5.4499  252.615 7.6316  249.270 7.7854  158.799 2.4029 157.737 2.4678 1.062256       3.444458  
1 1 1 6  8  4  o 20.795  0.9202 4.3201  0.3721  4.3580  0.6024  4.2966  0.4732  20.868  1.4434 20.723  1.1418 0.1445026      1.840372  
1 1 1 6  8  5  o 139.374 1.4361 193.973 3.9094  197.160 6.2646  191.940 5.0032  140.287 2.2328 138.461 1.8067 1.826355       2.872206  
1 1 1 6  8  6  o 54.311  0.9874 29.175  1.0377  30.819  1.7195  28.234  1.3013  55.497  1.5492 53.125  1.2248 2.372227       1.974849  
1 1 1 6  8  7  o 53.101  1.0459 28.234  1.0800  28.163  1.7436  28.278  1.3757  53.042  1.6436 53.161  1.2939 -0.1184044     2.091736  
1 1 1 6  8  8  o 56.217  1.2738 31.470  1.3805  32.397  2.2946  30.944  1.7283  56.848  2.0182 55.586  1.5546 1.261959       2.547541  
1 1 1 6  8  9  o 30.462  2.2637 9.6237  1.3395  8.1355  2.0537  10.726  1.7672  28.310  3.6271 32.613  2.7094 -4.302965      4.527328  
1 1 1 6  8  10 o 27.948  2.6763 8.8407  1.2943  6.7142  2.2475  9.8959  1.5832  24.745  4.7109 31.151  2.5411 -6.406061      5.352539  
1 1 1 6  8  11 o 28.335  2.4985 8.5483  1.3528  9.5695  2.3231  8.0244  1.6641  29.267  3.9688 27.403  3.0363 1.864010       4.997094  
1 1 1 6  9  0  o 425.885 6.7706 1823.46 57.372  1854.49 85.365  1797.90 77.479  429.072 9.9595 422.698 9.1745 -0.000000      0.000000  
1 1 1 6  9  1  o 207.302 2.2707 430.491 9.4109  421.286 13.395  439.463 13.225  205.108 3.2654 209.495 3.1563 -4.387756      4.541481  
1 1 1 6  9  2  o 148.322 1.6403 220.263 4.8655  223.449 6.9198  217.148 6.8426  149.383 2.3161 147.261 2.3233 2.121719       3.280562  
1 1 1 6  9  3  o 108.666 1.1928 118.205 2.5918  118.978 3.6368  117.407 3.6948  109.028 1.6678 108.304 1.7057 0.7246094      2.385616  
1 1 1 6  9  4  o 106.510 1.0720 114.384 2.2274  109.648 3.5273  117.526 2.8726  104.650 1.6853 108.369 1.3254 -3.718742      2.143988  
1 1 1 6  9  5  o 267.263 2.7476 718.579 14.364  713.410 22.784  721.988 18.505  266.331 4.2773 268.196 3.4499 -1.865112      5.495204  
1 1 1 6  9  6  o 161.001 1.6813 260.959 5.2866  252.915 8.3714  266.295 6.8182  158.901 2.6341 163.100 2.0902 -4.199066      3.362686  
1 1 1 6  9  7  o 33.941  1.5436 11.208  1.0128  12.836  1.7071  10.323  1.2582  35.780  2.3855 32.102  1.9597 3.678329       3.087277  
1 1 1 6  9  8  o 11.976  3.3527 0.7725  1.1868  1.0980  1.8105  0.5273  1.5715  12.819  4.9573 11.133  4.5153 1.685982       6.705369  
1 1 1 6  9  9  f 64.034  1.2820 42.096  1.5936  36.608  2.4777  45.968  2.0812  60.360  2.0524 67.709  1.5369 -7.348953      2.564079  
1 1 1 6  9  10 o 40.610  1.7933 16.976  1.4422  14.681  2.0772  19.112  2.0039  37.868  2.7427 43.352  2.3112 -5.484192      3.586640  
1 1 1 6  9  11 o 28.212  2.1263 8.2829  1.0964  9.2199  2.0460  7.9055  1.2985  28.925  3.5368 27.499  2.3611 1.426123       4.252510  
1 1 1 6  10 0  o 133.099 1.7653 177.757 4.4754  178.458 5.5521  176.455 7.5622  133.510 2.0804 132.688 2.8525 -0.000000      0.000000  
1 1 1 6  10 1  o 266.241 2.9155 711.811 15.523  723.145 22.071  700.714 21.838  268.342 4.1124 264.141 4.1338 4.200409       5.830945  
1 1 1 6  10 2  o 171.555 1.8784 294.820 6.4392  277.675 9.0054  312.755 9.2108  166.447 2.7052 176.663 2.6069 -10.21577      3.756840  
1 1 1 6  10 3  o 35.331  0.7252 12.888  0.4921  10.815  0.7766  14.279  0.6361  32.878  1.1810 37.783  0.8418 -4.905090      1.450327  
1 1 1 6  10 4  o 43.320  0.8170 18.117  0.6330  20.253  1.2360  17.357  0.7369  44.986  1.3738 41.655  0.8846 3.330822       1.633917  
1 1 1 6  10 5  o 70.733  0.9587 50.800  1.3082  47.118  2.1119  53.092  1.6664  68.618  1.5389 72.849  1.1437 -4.231522      1.917370  
1 1 1 6  10 6  o 139.154 1.4626 194.161 3.9921  192.178 6.2768  195.508 5.1732  138.543 2.2653 139.766 1.8506 -1.223862      2.925138  
1 1 1 6  10 7  o 79.491  1.0641 63.703  1.6451  61.324  2.6300  65.231  2.1085  78.252  1.6804 80.730  1.3059 -2.477730      2.128221  
1 1 1 6  10 8  f 67.276  1.1795 46.060  1.5093  42.969  2.5198  47.789  1.8848  65.467  1.9245 69.085  1.3641 -3.618195      2.358938  
1 1 1 6  10 9  o 38.093  2.5314 16.051  1.4975  12.753  3.2534  16.938  1.6868  35.159  4.6267 41.027  2.0557 -5.867992      5.062838  
1 1 1 6  10 10 o 28.701  2.2927 8.6703  1.2742  7.8813  2.0172  9.1941  1.6437  27.457  3.6734 29.945  2.7445 -2.487501      4.585436  
1 1 1 6  10 11 o 12.484  3.4257 1.6681  1.2221  1.3725  1.9332  1.8649  1.5773  12.194  4.9865 12.773  4.6984 -0.5788670     6.851317  
1 1 1 6  11 0  o 33.902  0.6559 11.360  0.4156  11.076  0.5026  11.975  0.7390  33.253  0.7566 34.552  1.0716 -0.000000      0.000000  
1 1 1 6  11 1  o 60.973  0.7310 37.278  0.8892  34.700  1.2689  39.765  1.2464  58.896  1.0772 63.050  0.9884 -4.153397      1.461935  
1 1 1 6  11 2  o 106.940 1.1981 114.474 2.5603  120.858 3.6458  108.261 3.5962  109.884 1.6589 103.996 1.7290 5.888184       2.396147  
1 1 1 6  11 3  o 43.203  0.7743 18.818  0.6639  16.723  0.9605  20.734  0.9186  40.882  1.1747 45.525  1.0089 -4.642166      1.548537  
1 1 1 6  11 4  o 155.833 1.6278 243.043 5.0196  245.020 7.6924  241.576 6.6243  156.363 2.4598 155.302 2.1327 1.061539       3.255602  
1 1 1 6  11 5  o 180.933 1.8824 328.547 6.6579  325.779 10.578  330.363 8.5681  180.259 2.9340 181.606 2.3590 -1.347198      3.764755  
1 1 1 6  11 6  o 36.235  1.3859 12.976  0.9410  13.618  1.6689  12.677  1.1394  36.877  2.2628 35.592  1.6007 1.284733       2.771748  
1 1 1 6  11 7  o 104.813 1.2243 110.177 2.4893  109.339 4.0391  110.689 3.1610  104.473 1.9331 105.153 1.5031 -0.6798553     2.448668  
1 1 1 6  11 8  o 47.591  1.4308 23.201  1.2900  21.120  2.1564  24.360  1.6097  45.871  2.3505 49.311  1.6322 -3.439911      2.861671  
1 1 1 6  11 9  o 66.097  1.2203 44.171  1.5666  43.026  2.5202  44.892  1.9999  65.345  1.9284 66.848  1.4959 -1.503189      2.440532  
1 1 1 6  11 10 o 26.280  2.5405 6.8489  1.2800  8.9159  2.2328  5.8370  1.5622  28.949  3.8565 23.611  3.3083 5.337706       5.081069  
1 1 1 6  11 11 o 11.370  3.5819 0.5767  1.4749  0.1515  3.0799  0.7033  1.6800  12.133  5.5624 10.608  4.5143 1.524755       7.163747  
1 1 1 6  12 0  o 73.565  1.0022 54.414  1.3956  54.883  1.7215  53.515  2.3835  74.047  1.1631 73.083  1.6325 -0.000000      0.000000  
1 1 1 6  12 1  o 56.337  0.6954 31.746  0.7832  30.458  1.1008  33.067  1.1144  55.179  0.9975 57.494  0.9691 -2.315075      1.390764  
1 1 1 6  12 2  o 74.296  0.9543 55.233  1.4179  55.864  2.0190  54.618  1.9917  74.715  1.3511 73.877  1.3480 0.8380127      1.908545  
1 1 1 6  12 3  o 35.132  1.0199 12.231  0.7112  11.426  0.9386  13.317  1.0897  33.789  1.3889 36.475  1.4938 -2.685966      2.039703  
1 1 1 6  12 4  o 122.201 1.4427 149.830 3.5146  153.958 4.8210  145.147 5.1346  124.008 1.9438 120.393 2.1324 3.614655       2.885436  
1 1 1 6  12 5  o 80.417  1.0073 64.644  1.5296  64.871  2.6440  64.530  1.8753  80.516  1.6419 80.318  1.1674 0.1986465      2.014602  
1 1 1 6  12 6  o 38.608  1.2553 14.875  0.9080  15.061  1.5973  14.787  1.1036  38.777  2.0596 38.439  1.4356 0.3385162      2.510561  
1 1 1 6  12 7  o 86.884  1.2771 75.446  2.2131  77.614  3.2721  73.617  3.0046  88.028  1.8586 85.739  1.7522 2.289047       2.554280  
1 1 1 6  12 8  o 25.127  2.5397 6.0381  1.1635  7.3146  2.2321  5.5619  1.3633  26.782  4.1671 23.471  2.9042 3.310995       5.079304  
1 1 1 6  12 9  o 26.266  2.8721 7.5886  1.3507  6.2168  2.2849  8.3256  1.6747  23.934  4.9418 28.598  2.9280 -4.664585      5.744115  
1 1 1 6  12 10 o 19.154  3.1792 4.4298  1.2664  2.3979  1.9959  5.7992  1.6385  14.930  5.3053 23.377  3.5046 -8.447006      6.358315  
1 1 1 6  13 0  o 44.164  0.7473 19.661  0.6396  20.049  0.8159  19.043  1.0302  44.744  0.9126 43.584  1.1837 -0.000000      0.000000  
1 1 1 6  13 1  o 170.759 2.0510 292.700 7.0021  298.768 9.8499  286.500 9.9558  172.559 2.8541 168.960 2.9462 3.598511       4.101939  
1 1 1 6  13 2  o 20.091  1.3151 4.1528  0.5139  3.3976  0.7757  4.7434  0.6860  18.415  2.1061 21.768  1.5756 -3.352680      2.630251  
1 1 1 6  13 3  o 144.577 1.9619 209.224 5.4989  208.173 6.9597  210.970 8.9709  144.140 2.4142 145.013 3.0931 -0.8733521     3.923753  
1 1 1 6  13 4  o 26.253  1.5436 6.8979  0.8051  6.9448  1.2122  6.8609  1.0770  26.331  2.3019 26.176  2.0573 0.1551037      3.087236  
1 1 1 6  13 5  o 159.048 1.8876 253.370 5.9993  252.711 8.3089  254.088 8.6711  158.837 2.6155 159.258 2.7224 -0.4212341     3.775222  
1 1 1 6  13 6  o 23.480  2.0623 5.3973  0.8135  5.7937  1.7292  5.2847  0.9218  23.994  3.6033 22.966  2.0070 1.028149       4.124572  
1 1 1 6  13 7  o 67.330  1.1522 45.288  1.4527  45.822  2.5572  45.033  1.7653  67.598  1.8915 67.062  1.3161 0.5369339      2.304308  
1 1 1 6  13 8  o 43.110  1.5513 19.276  1.2200  17.205  2.1760  20.225  1.4734  41.316  2.6333 44.903  1.6406 -3.587105      3.102561  
1 1 1 6  13 9  f 23.184  3.3365 4.9493  1.3466  8.2136  2.7441  3.9140  1.5455  27.352  5.2039 19.017  4.1770 8.335136       6.672951  
1 1 1 6  13 10 f 18.830  3.5109 4.0071  1.3049  5.5163  2.2073  3.1962  1.6179  21.249  5.2238 16.410  4.6923 4.838524       7.021795  
1 1 1 6  14 0  o 30.904  1.2002 9.5967  0.7394  9.5967  0.7394  9.5967  0.7394  30.904  1.2002 30.904  1.2002 -0.000000      0.000000  
1 1 1 6  14 1  o 87.494  1.0114 76.636  1.7413  76.506  2.7161  76.727  2.2690  87.424  1.5534 87.564  1.2956 -0.1397095     2.022813  
1 1 1 6  14 2  o 77.776  0.9557 60.543  1.4861  59.962  2.1230  61.102  2.0810  77.409  1.3713 78.144  1.3315 -0.7341385     1.911402  
1 1 1 6  14 3  o 87.575  1.2452 77.153  2.1187  78.444  2.7055  75.107  3.4069  88.537  1.5279 86.613  1.9667 1.923935       2.490491  
1 1 1 6  14 4  o 124.119 1.4824 154.595 3.6588  157.998 4.9491  150.492 5.4335  125.637 1.9696 122.601 2.2159 3.036247       2.964743  
1 1 1 6  14 5  f 122.614 1.4896 150.580 3.6470  151.289 5.0241  149.790 5.3025  122.924 2.0436 122.304 2.1678 0.6202240      2.979162  
1 1 1 6  14 6  o 106.127 1.1962 112.735 2.4710  113.022 3.9839  112.556 3.1502  106.219 1.8753 106.035 1.4855 0.1842804      2.392386  
1 1 1 6  14 7  o 112.086 1.2942 123.721 2.8025  134.206 4.6865  117.884 3.4966  115.690 2.0255 108.481 1.6116 7.209190       2.588386  
1 1 1 6  14 8  o 47.043  1.5106 22.241  1.2588  22.298  2.4314  22.220  1.4713  47.021  2.5854 47.065  1.5631 -0.4386520E-01 3.021173  
1 1 1 6  14 9  f 31.782  1.9338 10.120  1.2156  12.342  1.8775  8.5156  1.5951  34.731  2.7030 28.833  2.7662 5.897966       3.867543  
1 1 1 6  14 10 o 22.145  2.9479 5.5337  1.2368  6.4059  1.9780  4.9737  1.5849  23.422  4.3847 20.868  3.9414 2.554621       5.895782  
1 1 1 6  15 0  o 68.657  1.2633 47.199  1.7334  47.199  1.7334  47.199  1.7334  68.657  1.2633 68.657  1.2633 -0.000000      0.000000  
1 1 1 6  15 1  o 27.058  1.5134 7.6834  0.6729  6.7161  1.4002  7.9740  0.7673  25.885  2.7045 28.230  1.3591 -2.344681      3.026822  
1 1 1 6  15 2  o 173.507 2.0664 301.783 7.1700  298.053 10.055  305.641 10.227  172.418 2.9160 174.596 2.9286 -2.178894      4.132792  
1 1 1 6  15 3  o 57.776  1.0056 33.311  1.1390  32.955  1.4680  33.848  1.8054  57.393  1.2789 58.160  1.5521 -0.7666016     2.011115  
1 1 1 6  15 4  o 190.640 2.2121 364.386 8.4066  365.374 11.442  363.227 12.393  190.939 2.9961 190.340 3.2554 0.5992737      4.424288  
1 1 1 6  15 5  o 103.442 1.3177 107.145 2.7252  106.315 3.8002  108.024 3.9103  103.031 1.8442 103.853 1.8826 -0.8216019     2.635392  
1 1 1 6  15 6  o 110.570 1.2870 123.032 2.7517  120.149 4.4818  124.776 3.4862  109.503 2.0464 111.638 1.5614 -2.135551      2.574055  
1 1 1 6  15 7  o 65.080  1.1515 41.640  1.4139  44.878  2.4885  40.096  1.7181  66.889  1.8602 63.270  1.3578 3.618767       2.303015  
1 1 1 6  15 8  o 19.119  2.9447 4.7714  1.1380  1.0701  2.0544  6.4097  1.3668  13.110  5.2239 25.127  2.7198 -12.01677      5.889498  
1 1 1 6  15 9  o 9.9472  2.9855 -0.0583 1.0188  0.9706  1.6813  -0.6554 1.2807  11.870  4.7270 8.0247  3.6482 3.845002       5.971068  
1 1 1 6  15 10 o 11.089  3.2151 0.9328  1.1780  -0.1543 1.9552  1.5524  1.4760  10.145  4.5708 12.033  4.5226 -1.888164      6.430139  
1 1 1 6  16 0  o 39.831  1.1629 15.909  0.9246  15.909  0.9246  15.909  0.9246  39.831  1.1629 39.831  1.1629 -0.000000      0.000000  
1 1 1 6  16 1  o 94.892  1.5382 88.156  2.3922  93.731  5.2542  86.699  2.6869  96.702  2.7167 93.081  1.4433 3.620193       3.076316  
1 1 1 6  16 2  o 34.730  1.4244 11.855  0.9250  12.692  1.6549  11.475  1.1155  35.598  2.3244 33.862  1.6472 1.736771       2.848834  
1 1 1 6  16 3  o 195.894 2.6317 384.130 9.9336  381.747 12.459  388.289 16.459  195.147 3.1921 196.641 4.1849 -1.494232      5.263376  
1 1 1 6  16 4  o 23.974  2.0325 5.8277  0.9493  5.4587  1.4986  6.0750  1.2268  23.326  3.2123 24.623  2.4911 -1.297657      4.065009  
1 1 1 6  16 5  f 84.971  1.2203 72.091  2.0670  74.932  3.0718  69.739  2.7943  86.492  1.7758 83.449  1.6743 3.043266       2.440601  
1 1 1 6  16 6  o 58.320  1.2888 34.074  1.4944  34.336  2.2417  33.866  2.0050  58.513  1.9155 58.126  1.7247 0.3861732      2.577563  
1 1 1 6  16 7  o 36.390  1.8286 13.939  1.2116  11.841  2.1353  14.935  1.4714  34.217  3.1203 38.563  1.9078 -4.346588      3.657290  
1 1 1 6  16 8  o 52.601  1.3093 27.986  1.2806  27.552  2.2674  28.189  1.5518  52.228  2.1707 52.973  1.4648 -0.7444496     2.618659  
1 1 1 6  16 9  o 11.507  3.4282 0.6947  1.1938  -0.3249 2.6456  0.9555  1.3377  12.042  5.3746 10.971  4.2573 1.070741       6.856459  
1 1 1 6  16 10 o 21.220  3.0974 5.4906  1.2500  5.6889  1.9748  5.3580  1.6146  21.170  4.7775 21.271  3.9434 -0.1012268     6.194752  
1 1 1 6  17 0  o 60.161  1.2619 36.249  1.5168  36.249  1.5168  36.249  1.5168  60.161  1.2619 60.161  1.2619 -0.000000      0.000000  
1 1 1 6  17 1  o 129.859 1.4822 169.197 3.7939  166.518 5.8627  171.127 4.9763  128.960 2.2731 130.758 1.9029 -1.797485      2.964429  
1 1 1 6  17 2  o 198.370 3.2143 393.505 11.252  399.591 21.935  391.332 13.108  199.179 5.5065 197.562 3.3174 1.616730       6.428549  
1 1 1 6  17 3  o 149.966 2.4477 228.544 6.6687  218.648 12.218  232.742 7.9588  147.517 4.1411 152.415 2.6109 -4.897736      4.895468  
1 1 1 6  17 4  o 75.243  1.3585 57.451  1.9192  54.543  3.3064  58.929  2.3569  73.764  2.2412 76.722  1.5360 -2.958160      2.717048  
1 1 1 6  17 5  o 103.065 1.4062 106.057 2.8931  100.752 3.9445  112.233 4.2561  100.287 1.9666 105.843 2.0106 -5.555695      2.812488  
1 1 1 6  17 6  o 121.801 1.5842 148.798 3.8568  147.676 5.3518  150.009 5.5630  121.330 2.2055 122.272 2.2748 -0.9421387     3.168434  
1 1 1 6  17 7  o 88.092  1.2166 77.684  2.0276  78.572  3.4967  77.234  2.4887  88.415  1.9774 87.768  1.4178 0.6477509      2.433161  
1 1 1 6  17 8  o 14.515  3.2874 2.3272  1.1266  0.8900  2.0371  2.9604  1.3523  12.578  5.1271 16.452  4.1159 -3.873535      6.574777  
1 1 1 6  17 9  o 19.255  3.1556 4.2803  1.1379  4.5330  1.9878  4.1571  1.3878  19.279  5.0825 19.231  3.7417 0.4855919E-01  6.311287  
1 1 1 6  18 0  o 95.583  1.6457 91.472  3.1439  91.472  3.1439  91.472  3.1439  95.583  1.6457 95.583  1.6457 -0.000000      0.000000  
1 1 1 6  18 1  o 64.382  0.8546 41.679  1.0927  39.381  1.6182  43.605  1.4814  62.741  1.2896 66.023  1.1219 -3.282055      1.709297  
1 1 1 6  18 2  o 49.481  1.3943 25.143  1.2171  23.162  2.3161  25.899  1.4305  48.086  2.4083 50.877  1.4059 -2.790615      2.788587  
1 1 1 6  18 3  o 36.326  1.6675 13.458  1.1458  12.501  1.9326  13.977  1.4229  35.297  2.7377 37.355  1.9046 -2.057743      3.334992  
1 1 1 6  18 4  o 100.560 1.7638 101.519 3.5377  99.934  5.1752  102.910 4.8472  99.810  2.5925 101.309 2.3923 -1.498840      3.527604  
1 1 1 6  18 5  o 121.621 1.8620 149.421 4.3661  146.023 7.1603  151.432 5.5087  120.426 2.9729 122.817 2.2426 -2.391342      3.723938  
1 1 1 6  18 6  o 22.891  3.8740 5.7044  1.6934  5.2593  2.8868  5.9380  2.0910  22.088  6.2524 23.693  4.5759 -1.604607      7.748018  
1 1 1 6  18 7  o 31.663  2.5423 10.737  1.1152  9.6735  2.8820  10.924  1.2094  30.391  4.7416 32.935  1.8360 -2.543781      5.084619  
1 1 1 6  18 8  o 22.183  3.3791 6.0791  1.1822  4.1868  2.7385  6.5125  1.3107  19.145  6.2387 25.220  2.5984 -6.075668      6.758236  
1 1 1 6  18 9  o 26.109  2.8746 7.4211  1.1985  8.4563  2.5915  7.1395  1.3518  26.198  5.1290 26.020  2.5975 0.1772594      5.749218  
1 1 1 6  19 0  o 5.1948  3.4726 -0.2573 0.9562  -0.2573 0.9562  -0.2573 0.9562  5.1948  3.4726 5.1948  3.4726 -0.000000      0.000000  
1 1 1 6  19 1  o 105.769 1.2401 112.439 2.5927  109.033 3.9496  115.017 3.4369  104.346 1.8925 107.192 1.6032 -2.846451      2.480287  
1 1 1 6  19 2  o 66.364  1.3054 44.698  1.4248  43.085  3.0397  45.152  1.6129  65.556  2.3184 67.172  1.2006 -1.616585      2.610866  
1 1 1 6  19 3  o 88.949  1.5412 80.516  2.5772  75.686  4.4167  83.010  3.1734  86.858  2.5425 91.041  1.7428 -4.183197      3.082489  
1 1 1 6  19 4  o 70.085  1.6617 49.307  2.3288  48.659  3.3087  49.944  3.2782  69.626  2.3761 70.545  2.3235 -0.9188461     3.323313  
1 1 1 6  19 5  o 66.158  1.5807 45.560  1.9119  39.728  3.3751  48.316  2.3200  62.874  2.6841 69.443  1.6704 -6.569138      3.161415  
1 1 1 6  19 6  o 58.212  1.7439 33.166  1.8164  36.297  3.5247  32.034  2.1195  59.942  2.9401 56.482  1.8763 3.460579       3.487785  
1 1 1 6  19 7  o 29.323  1.4498 8.8130  0.8259  8.1047  1.3051  9.2859  1.0665  28.287  2.3070 30.360  1.7565 -2.072639      2.899559  
1 1 1 6  19 8  o 23.600  2.0078 5.6812  0.9382  6.5752  1.4580  5.0494  1.2257  25.137  2.9001 22.064  2.7776 3.073193       4.015677  
1 1 1 6  19 9  o 10.187  3.1976 0.3570  1.1554  -0.7074 2.5631  0.6285  1.2944  10.650  4.9572 9.7241  4.0403 0.9259558      6.395154  
1 1 1 6  20 0  o 59.445  1.3881 35.412  1.6483  35.412  1.6483  35.412  1.6483  59.445  1.3881 59.445  1.3881 -0.000000      0.000000  
1 1 1 6  20 1  f 25.965  1.4910 6.8288  0.7661  6.0194  1.1211  7.5377  1.0492  24.501  2.2879 27.429  1.9127 -2.927805      2.982096  
1 1 1 6  20 2  o 87.329  1.5070 77.731  2.2213  73.976  4.5539  78.903  2.5446  85.872  2.6516 88.786  1.4330 -2.913544      3.014021  
1 1 1 6  20 3  o 194.522 3.1147 383.579 10.981  380.967 20.369  384.649 13.039  193.574 5.2613 195.470 3.3352 -1.895630      6.229339  
1 1 1 6  20 4  o 82.758  2.1051 64.724  3.0696  123.444 5.0378  30.051  3.8711  110.919 2.2709 54.596  3.5453 56.32346       4.210225  
1 1 1 6  20 5  o 87.939  1.6211 78.583  2.7066  75.312  4.5681  80.353  3.3598  86.424  2.6428 89.453  1.8780 -3.028389      3.242148  
1 1 1 6  20 6  o 64.633  1.7270 43.627  2.0498  38.775  3.6048  45.946  2.4918  61.722  2.9202 67.543  1.8446 -5.821472      3.454006  
1 1 1 6  20 7  o 47.652  1.3551 22.855  1.2371  22.580  1.5386  23.358  2.0809  47.324  1.6256 47.980  2.1685 -0.6556511     2.710156  
1 1 1 6  20 8  o 11.452  2.9413 1.3130  0.8594  1.4849  1.3523  1.1966  1.1130  11.978  4.3558 10.925  3.9538 1.053128       5.882663  
1 1 1 6  21 0  o 57.087  1.6206 32.688  1.8470  32.688  1.8470  32.688  1.8470  57.087  1.6206 57.087  1.6206 -0.000000      0.000000  
1 1 1 6  21 1  o 150.096 2.0168 228.340 5.5726  220.667 10.003  231.793 6.7102  148.128 3.3766 152.063 2.2064 -3.934799      4.033564  
1 1 1 6  21 2  o 67.023  1.4118 45.263  1.6075  44.662  3.2950  45.450  1.8415  66.677  2.4708 67.369  1.3667 -0.6922760     2.823642  
1 1 1 6  21 3  o 88.949  1.6682 71.496  2.6601  97.846  5.3668  62.914  3.0628  98.677  2.7194 79.221  1.9331 19.45609       3.336427  
1 1 1 6  21 4  o 22.236  3.6425 5.4450  1.6080  3.9529  2.5749  6.3990  2.0589  19.427  6.0147 25.045  4.1104 -5.618053      7.285061  
1 1 1 6  21 5  o 33.680  2.4627 12.046  1.4610  10.435  2.7292  12.693  1.7297  31.885  4.2797 35.475  2.4380 -3.590254      4.925409  
1 1 1 6  21 6  o 29.830  3.0410 9.9564  1.4725  8.3513  2.9034  10.512  1.7086  27.514  5.4706 32.147  2.6575 -4.632977      6.081903  
1 1 1 6  21 7  o 51.043  2.0991 27.725  1.7397  25.909  3.7118  28.236  1.9694  49.359  3.7600 52.727  1.8676 -3.367840      4.198260  
1 1 1 6  21 8  o 28.290  1.5999 7.9807  0.8670  9.7405  1.5061  7.1085  1.0603  30.391  2.4779 26.189  2.0244 4.202137       3.199722  
1 1 1 6  22 0  o 5.9148  4.2345 -2.6356 2.0792  -2.6356 2.0792  -2.6356 2.0792  5.9148  4.2345 5.9148  4.2345 -0.000000      0.000000  
1 1 1 6  22 1  f 55.409  1.1999 31.444  1.2951  27.120  1.9881  34.632  1.7070  52.011  1.9112 58.806  1.4514 -6.795647      2.399865  
1 1 1 6  22 2  o 32.325  2.3167 9.2867  1.2469  12.859  2.8292  8.4256  1.3891  35.677  3.9649 28.973  2.3973 6.704336       4.633324  
1 1 1 6  22 3  o 15.570  3.8224 2.3669  1.4101  0.9132  2.8306  2.8467  1.6262  14.694  6.0255 16.446  4.7049 -1.751846      7.644821  
1 1 1 6  22 4  o 18.396  3.8252 3.0617  1.8156  -0.4577 2.6194  6.3159  2.5188  12.519  5.4849 24.273  5.3333 -11.75396      7.650316  
1 1 1 6  22 5  o 42.199  2.3385 18.217  1.9725  17.413  2.7765  19.036  2.8027  41.243  3.3661 43.156  3.2472 -1.913074      4.677044  
1 1 1 6  22 6  o 33.057  3.1742 11.932  1.6488  11.362  3.5084  12.093  1.8679  31.737  5.7377 34.376  2.7168 -2.639584      6.348451  
1 1 1 6  22 7  o 42.963  2.0289 19.070  1.6210  20.713  2.9235  18.341  1.9479  43.868  3.3321 42.058  2.3157 1.810558       4.057780  
1 1 1 6  22 8  o 8.0646  2.5130 -0.0454 0.8028  -0.8104 1.3305  0.3926  1.0068  7.6241  3.5575 8.5050  3.5504 -0.8808899     5.026068  
1 1 1 6  23 0  o 109.186 1.9792 119.564 4.3188  119.564 4.3188  119.564 4.3188  109.186 1.9792 109.186 1.9792 -0.000000      0.000000  
1 1 1 6  23 1  f 91.712  1.3238 84.066  2.2755  85.535  4.0035  83.365  2.7657  92.239  2.1702 91.186  1.5165 1.053017       2.647569  
1 1 1 6  23 2  o 56.567  1.5962 33.649  1.4832  29.625  3.0902  34.854  1.6906  54.169  2.8524 58.965  1.4336 -4.796764      3.192381  
1 1 1 6  23 3  o 124.740 2.1365 158.832 4.3951  154.647 9.3452  160.020 4.9803  123.280 3.7902 126.199 1.9732 -2.919418      4.273088  
1 1 1 6  23 4  o 55.882  1.6431 31.551  1.7283  31.679  3.0032  31.488  2.1133  55.860  2.6881 55.904  1.8902 -0.4343414E-01 3.286144  
1 1 1 6  23 5  o 42.857  2.3468 19.130  1.8866  18.669  3.2665  19.361  2.3110  42.203  3.8700 43.511  2.6556 -1.307697      4.693509  
1 1 1 6  23 6  o 17.832  3.9161 3.3460  1.3897  4.7069  2.7634  2.8853  1.6078  19.703  6.2541 15.961  4.7148 3.742342       7.832193  
1 1 1 6  23 7  o 23.797  3.3661 6.7156  1.3881  7.1369  2.7183  6.5670  1.6144  23.091  5.8710 24.502  3.2944 -1.411026      6.732146  
1 1 1 6  24 0  o 62.332  1.5818 38.983  1.9692  38.983  1.9692  38.983  1.9692  62.332  1.5818 62.332  1.5818 -0.000000      0.000000  
1 1 1 6  24 1  o 45.235  1.2920 20.625  1.1106  20.279  1.8843  20.809  1.3748  44.915  2.0977 45.556  1.5089 -0.6409225     2.584023  
1 1 1 6  24 2  o 12.974  3.7089 -0.0696 1.2105  2.8921  2.9168  -0.6858 1.3305  17.658  6.3996 8.2904  3.7509 9.367480       7.417794  
1 1 1 6  24 3  o 31.510  2.5627 10.772  1.2168  9.3147  2.8069  11.110  1.3503  29.833  4.7043 33.187  2.0344 -3.353697      5.125377  
1 1 1 6  24 4  o 22.864  3.6604 6.1889  1.4959  4.6697  2.9642  6.7081  1.7328  20.268  6.4817 25.460  3.4030 -5.191887      7.320748  
1 1 1 6  24 5  o 20.294  3.8569 4.8060  1.5857  4.6370  2.4879  4.9216  2.0579  19.843  5.8660 20.745  5.0094 -0.9014759     7.713867  
1 1 1 6  24 6  o 26.320  3.5150 7.9419  1.4475  8.7806  3.2538  7.7350  1.6162  25.692  6.3585 26.949  2.9986 -1.257044      7.030062  
1 1 1 6  24 7  o 15.837  3.7777 3.4097  1.3686  3.0650  2.6917  3.5298  1.5894  15.023  5.9815 16.650  4.6157 -1.627893      7.555336  
1 1 1 6  25 0  o 18.267  4.8689 4.0308  1.5335  4.0308  1.5335  4.0308  1.5335  18.267  4.8689 18.267  4.8689 -0.000000      0.000000  
1 1 1 6  25 1  o 69.042  1.1468 47.232  1.5187  50.376  2.5738  45.552  1.8810  70.730  1.8195 67.354  1.3964 3.375893       2.293515  
1 1 1 6  25 2  o 98.357  1.8160 98.943  2.9026  96.659  6.2978  99.559  3.2708  97.224  3.2388 99.491  1.6438 -2.266304      3.632025  
1 1 1 6  25 3  o 52.809  1.7437 30.084  1.4168  25.805  3.1839  31.140  1.5821  49.995  3.1843 55.624  1.4221 -5.628784      3.487410  
1 1 1 6  25 4  o 14.511  3.6418 1.4598  1.4170  3.9663  2.3025  -0.0682 1.7977  18.557  5.6760 10.464  4.5644 8.093358       7.283641  
1 1 1 6  25 5  o 13.296  3.8217 1.0178  1.7186  -0.8704 2.4183  2.9444  2.4428  10.733  4.9241 15.858  5.8458 -5.125779      7.643309  
1 1 1 6  25 6  o 10.266  3.3056 -0.1806 1.4210  -0.5736 2.5393  -0.0014 1.7146  10.796  4.9899 9.7370  4.3368 1.058735       6.611128  
1 1 1 6  26 0  o 23.821  3.0796 6.0337  1.4280  6.0337  1.4280  6.0337  1.4280  23.821  3.0796 23.821  3.0796 -0.000000      0.000000  
1 1 1 6  26 1  o 31.948  1.7354 10.403  1.0580  10.407  1.7843  10.401  1.3139  31.861  2.8002 32.034  2.0508 -0.1735687     3.470837  
1 1 1 6  26 2  o 21.070  3.0800 4.7270  1.1201  4.9006  2.2469  4.6696  1.2921  20.834  5.3620 21.306  3.0324 -0.4720078     6.160075  
1 1 1 6  26 3  o 13.580  3.6407 1.2122  1.1124  3.0227  2.5887  0.8022  1.2320  16.728  6.0322 10.433  4.0779 6.294896       7.281301  
1 1 1 6  26 4  o 17.415  3.5268 3.5693  1.2208  3.6856  2.2663  3.5218  1.4489  17.324  5.6755 17.506  4.1884 -0.1818638     7.053647  
1 1 1 6  26 5  o 28.431  3.0866 8.7882  1.6679  11.626  2.9721  7.4834  2.0151  31.165  4.7683 25.698  3.9208 5.467525       6.173244  
1 1 1 6  27 0  o 12.606  5.2285 2.3250  1.3054  2.3250  1.3054  2.3250  1.3054  12.606  5.2285 12.606  5.2285 -0.000000      0.000000  
1 1 1 6  27 1  o 35.826  1.4376 12.818  0.9865  13.928  1.6824  12.237  1.2179  36.903  2.2795 34.748  1.7524 2.154854       2.875243  
1 1 1 6  27 2  o 7.6733  2.4588 -0.5378 0.8168  -0.6275 1.1328  -0.4407 1.1789  7.4515  3.3992 7.8951  3.5536 -0.4435840     4.917566  
1 1 1 6  27 3  o 35.882  2.1825 14.466  1.1726  12.475  2.6933  14.932  1.3026  33.503  4.0194 38.262  1.7022 -4.758511      4.364999  
1 1 1 6  27 4  o 11.009  3.2212 0.9211  1.0875  0.0778  2.2255  1.1856  1.2464  11.043  4.9291 10.975  4.1482 0.6814480E-01  6.442305  
1 1 1 6  28 0  f 46.293  1.7659 21.753  1.6298  21.753  1.6298  21.753  1.6298  46.293  1.7659 46.293  1.7659 -0.000000      0.000000  
1 1 1 6  28 1  o 39.141  1.3562 15.443  1.0102  16.627  1.7428  14.844  1.2397  40.110  2.1725 38.172  1.6239 1.937725       2.712363  
1 1 1 6  28 2  f 10.815  2.8333 1.1418  0.8188  1.3017  1.1524  0.9787  1.1638  11.217  4.0267 10.413  3.9870 0.8036890      5.666634  
1 1 1 6  28 3  f 20.349  3.0178 5.6053  1.0967  3.4051  2.0797  6.4527  1.2907  16.077  5.4368 24.621  2.6211 -8.543867      6.035648  
1 1 1 6  29 0  o 4.7272  3.4073 -1.8068 1.4201  -1.8068 1.4201  -1.8068 1.4201  4.7272  3.4073 4.7272  3.4073 -0.000000      0.000000  
1 1 1 6  29 1  o 10.615  2.9354 1.0636  0.9152  0.3669  1.5916  1.4078  1.1186  9.9664  4.3206 11.263  3.9748 -1.296530      5.870803  
1 1 1 6  29 2  o 28.829  1.5295 8.7693  0.8755  8.1372  1.2848  9.3172  1.1962  27.756  2.3146 29.903  2.0001 -2.146700      3.059027  
1 1 1 7  1  0  o 40.038  1.0679 16.065  0.8538  16.065  0.8538  16.065  0.8538  40.038  1.0679 40.038  1.0679 -0.000000      0.000000  
1 1 1 7  1  1  o 131.330 1.7740 170.462 4.3709  166.657 5.2988  178.564 7.7320  129.075 2.0526 133.586 2.8940 -4.510483      3.548029  
1 1 1 7  1  2  o 165.275 1.7803 273.284 5.8844  271.406 8.2637  275.215 8.3812  164.699 2.5087 165.850 2.5267 -1.150818      3.560635  
1 1 1 7  1  3  o 210.316 2.2548 442.830 9.4827  431.884 13.381  453.873 13.440  207.703 3.2212 212.930 3.1560 -5.226761      4.509617  
1 1 1 7  1  4  o 115.867 1.2404 134.375 2.8739  137.286 4.0704  131.482 4.0583  117.119 1.7377 114.615 1.7704 2.503960       2.480714  
1 1 1 7  1  5  o 43.186  0.7326 18.653  0.6316  18.743  0.9231  18.573  0.8660  43.283  1.0664 43.088  1.0049 0.1947289      1.465257  
1 1 1 7  1  6  o 84.171  0.9524 70.533  1.5783  72.858  2.4767  68.943  2.0481  85.329  1.4512 83.012  1.2336 2.316681       1.904707  
1 1 1 7  1  7  o 138.614 1.4998 193.609 4.0553  186.435 6.4309  198.346 5.2252  136.451 2.3565 140.778 1.8558 -4.326797      2.999529  
1 1 1 7  1  8  o 108.194 1.2107 118.382 2.4487  113.992 4.2710  120.531 2.9886  106.655 2.0023 109.733 1.3618 -3.078552      2.421447  
1 1 1 7  1  9  o 82.432  1.2458 66.247  1.9225  73.271  3.4553  63.097  2.3137  85.485  2.0210 79.379  1.4574 6.106010       2.491634  
1 1 1 7  1  10 o 18.008  3.8684 3.2984  1.3424  3.7425  2.8377  3.1704  1.5236  18.880  6.3508 17.135  4.4186 1.745304       7.736734  
1 1 1 7  1  11 o 21.552  3.3118 5.5872  1.3457  4.1323  2.3217  6.3233  1.6514  18.630  5.6999 24.474  3.3738 -5.843889      6.623541  
1 1 1 7  2  0  o 264.277 4.3894 700.367 23.167  720.056 33.089  681.433 32.447  267.929 6.1823 260.626 6.2328 -0.000000      0.000000  
1 1 1 7  2  1  o 212.335 2.1665 454.971 9.0107  431.359 14.057  471.441 11.740  207.602 3.3855 217.067 2.7042 -9.464935      4.332930  
1 1 1 7  2  2  o 149.912 1.6474 224.857 4.9392  226.431 6.9714  223.271 6.9988  150.439 2.3170 149.385 2.3425 1.054306       3.294852  
1 1 1 7  2  3  o 204.875 2.1977 420.277 9.0007  404.578 12.714  436.053 12.744  201.034 3.1620 208.715 3.0531 -7.680817      4.395420  
1 1 1 7  2  4  o 43.971  0.6314 19.334  0.5551  19.087  0.7759  19.594  0.7946  43.683  0.8881 44.260  0.8976 -0.5767517     1.262725  
1 1 1 7  2  5  o 76.534  0.9435 58.625  1.4437  60.488  2.0446  56.773  2.0387  77.747  1.3149 75.320  1.3534 2.427116       1.886937  
1 1 1 7  2  6  o 107.781 1.1303 116.452 2.3965  115.182 3.7330  117.343 3.1257  107.272 1.7400 108.290 1.4432 -1.017502      2.260614  
1 1 1 7  2  7  f 179.693 1.8439 326.344 6.1295  315.666 10.914  331.264 7.4082  177.469 3.0748 181.916 2.0362 -4.447357      3.687888  
1 1 1 7  2  8  o 40.704  1.4019 16.488  1.0861  16.973  1.8578  16.236  1.3387  41.144  2.2577 40.265  1.6624 0.8791656      2.803703  
1 1 1 7  2  9  o 106.502 1.3481 114.097 2.6541  112.672 4.7569  114.741 3.1981  105.967 2.2445 107.037 1.4939 -1.069328      2.696242  
1 1 1 7  2  10 o 44.302  1.6483 20.022  1.3524  19.389  2.4004  20.316  1.6369  43.687  2.7473 44.917  1.8222 -1.229588      3.296670  
1 1 1 7  2  11 o 35.273  2.1792 12.165  1.4222  15.431  2.6721  10.874  1.6799  38.116  3.5052 32.430  2.5900 5.686024       4.358308  
1 1 1 7  3  0  o 91.280  2.0543 83.461  3.7461  83.461  3.7461  83.461  3.7461  91.280  2.0543 91.280  2.0543 -0.000000      0.000000  
1 1 1 7  3  1  o 128.554 1.3026 165.631 3.2871  163.573 5.1533  167.043 4.2682  127.876 2.0150 129.232 1.6514 -1.355873      2.605221  
1 1 1 7  3  2  o 111.289 1.4734 123.300 3.1249  121.934 3.8605  125.895 5.3215  110.407 1.7483 112.172 2.3720 -1.764458      2.946738  
1 1 1 7  3  3  o 201.170 2.1513 405.276 8.6516  393.009 12.277  417.376 12.194  198.141 3.0981 204.199 2.9858 -6.057632      4.302669  
1 1 1 7  3  4  o 91.047  0.9975 82.957  1.8151  78.895  2.5543  87.099  2.5796  88.795  1.4383 93.300  1.3824 -4.504944      1.994969  
1 1 1 7  3  5  o 64.310  0.8534 41.382  1.0977  41.859  1.5556  40.909  1.5490  64.679  1.2026 63.941  1.2113 0.7381554      1.706891  
1 1 1 7  3  6  o 78.958  0.9161 62.392  1.4331  62.254  2.1805  62.497  1.9014  78.878  1.3822 79.038  1.2029 -0.1597214     1.832292  
1 1 1 7  3  7  o 76.944  0.9749 58.136  1.4142  62.476  2.4917  56.074  1.7177  79.018  1.5766 74.870  1.1471 4.147942       1.949807  
1 1 1 7  3  8  o 67.499  1.1067 45.159  1.3712  46.772  2.5186  44.479  1.6346  68.331  1.8429 66.667  1.2260 1.663445       2.213462  
1 1 1 7  3  9  o 58.406  1.3385 34.700  1.4369  32.922  2.5743  35.504  1.7317  57.272  2.2474 59.539  1.4543 -2.267731      2.676909  
1 1 1 7  3  10 o 33.768  1.9965 11.549  1.2882  11.748  2.1762  11.441  1.5983  33.910  3.2088 33.626  2.3766 0.2843132      3.993050  
1 1 1 7  3  11 o 29.905  2.4278 9.1227  1.3841  10.831  2.4197  8.2918  1.6874  31.690  3.8178 28.121  3.0002 3.568108       4.855622  
1 1 1 7  4  0  o 306.786 6.9063 944.331 42.327  944.331 42.327  944.331 42.327  306.786 6.9063 306.786 6.9063 -0.000000      0.000000  
1 1 1 7  4  1  o 88.210  0.8042 77.823  1.4181  74.606  1.9964  81.099  2.0147  86.370  1.1557 90.050  1.1186 -3.680328      1.608422  
1 1 1 7  4  2  o 170.107 2.2949 291.555 7.3868  295.553 9.1118  283.889 12.617  171.851 2.6511 168.362 3.7468 3.488770       4.589874  
1 1 1 7  4  3  o 72.930  0.8250 53.209  1.2030  52.572  1.7153  53.826  1.6876  72.500  1.1830 73.360  1.1502 -0.8597260     1.649965  
1 1 1 7  4  4  o 61.610  0.7250 37.984  0.8930  36.882  1.2659  39.076  1.2599  60.720  1.0424 62.501  1.0079 -1.780895      1.449979  
1 1 1 7  4  5  o 55.790  0.8227 31.121  0.9174  30.504  1.2728  31.789  1.3237  55.215  1.1526 56.366  1.1742 -1.151001      1.645329  
1 1 1 7  4  6  o 100.169 1.1836 100.417 2.3701  100.193 3.3012  100.656 3.4048  100.055 1.6497 100.283 1.6976 -0.2282333     2.367115  
1 1 1 7  4  7  o 105.728 1.1641 111.323 2.2792  113.275 4.1031  110.452 2.7410  106.382 1.9285 105.074 1.3043 1.307793       2.328160  
1 1 1 7  4  8  o 75.229  1.1018 56.283  1.5505  57.723  2.7444  55.607  1.8792  75.917  1.8075 74.542  1.2605 1.374588       2.203600  
1 1 1 7  4  9  o 13.721  3.2768 1.7569  1.1825  -0.4241 2.1069  2.7598  1.4287  11.243  4.9224 16.199  4.3266 -4.956088      6.553590  
1 1 1 7  4  10 o 21.178  3.3346 4.3442  1.3391  7.0700  2.3374  3.0124  1.6338  25.634  4.7374 16.722  4.6943 8.912266       6.669254  
1 1 1 7  4  11 o 33.633  2.1036 11.603  1.3363  12.849  2.3513  11.009  1.6241  34.682  3.3897 32.584  2.4922 2.097782       4.207288  
1 1 1 7  5  0  o 211.986 3.3041 450.516 13.963  449.505 20.416  451.405 19.140  211.745 4.8264 212.227 4.5138 -0.000000      0.000000  
1 1 1 7  5  1  f 257.434 2.6157 662.476 13.183  658.221 16.962  668.967 20.951  256.425 3.3073 258.442 4.0533 -2.017303      5.231426  
1 1 1 7  5  2  o 114.819 1.5613 133.083 3.3841  135.564 4.1696  128.294 5.7927  116.412 1.7909 113.227 2.5580 3.185211       3.122620  
1 1 1 7  5  3  o 72.576  0.8331 52.679  1.2091  52.326  1.6960  53.043  1.7242  72.329  1.1724 72.822  1.1838 -0.4934616     1.666138  
1 1 1 7  5  4  o 115.021 1.2412 132.508 2.8521  125.113 4.0267  139.953 4.0404  111.796 1.8009 118.246 1.7085 -6.450722      2.482374  
1 1 1 7  5  5  o 169.623 1.8908 288.592 6.4139  282.650 9.0360  294.626 9.1056  167.860 2.6915 171.386 2.6564 -3.526199      3.781678  
1 1 1 7  5  6  o 154.846 1.6265 240.399 4.8852  239.234 7.9344  241.111 6.1996  154.512 2.5676 155.180 1.9976 -0.6683350     3.253098  
1 1 1 7  5  7  o 87.021  1.0580 74.512  1.7751  80.415  2.9804  71.266  2.2099  89.642  1.6624 84.400  1.3092 5.241692       2.115990  
1 1 1 7  5  8  o 70.882  1.1466 50.908  1.5670  47.929  2.5440  52.729  1.9892  69.180  1.8387 72.585  1.3702 -3.405090      2.293106  
1 1 1 7  5  9  o 25.297  2.5303 5.8401  1.1969  8.4532  2.2334  4.7873  1.4176  28.839  3.8722 21.754  3.2583 7.084959       5.060688  
1 1 1 7  5  10 o 24.984  2.8117 5.4941  1.2645  10.777  2.3504  3.3419  1.5002  32.373  3.6301 17.595  4.2948 14.77835       5.623423  
1 1 1 7  5  11 o 13.647  3.5947 1.9324  1.2375  1.9578  2.3021  1.9221  1.4676  14.083  5.5554 13.210  4.5633 0.8727045      7.189368  
1 1 1 7  6  0  o 77.488  1.1874 60.138  1.8382  59.961  2.6019  60.314  2.5973  77.374  1.6832 77.603  1.6752 -0.000000      0.000000  
1 1 1 7  6  1  o 77.827  0.8026 61.076  1.2225  63.168  1.5894  58.044  1.9131  79.474  0.9999 76.180  1.2557 3.293861       1.605150  
1 1 1 7  6  2  o 47.206  0.6145 22.288  0.5800  21.630  0.8184  22.952  0.8222  46.506  0.8799 47.906  0.8581 -1.400234      1.229066  
1 1 1 7  6  3  o 113.400 1.2364 128.682 2.8030  123.813 3.9423  133.660 3.9863  111.230 1.7721 115.570 1.7246 -4.340370      2.472807  
1 1 1 7  6  4  o 67.779  0.7881 45.957  1.0682  46.983  1.5169  44.948  1.5044  68.530  1.1067 67.029  1.1222 1.501175       1.576152  
1 1 1 7  6  5  o 99.673  1.1486 99.348  2.2882  104.341 3.2930  94.687  3.1818  102.093 1.6128 97.254  1.6358 4.839172       2.297161  
1 1 1 7  6  6  o 141.339 1.4886 199.565 4.0896  202.070 6.6346  198.031 5.1937  142.030 2.3356 140.648 1.8463 1.381622       2.977276  
1 1 1 7  6  7  o 49.871  1.2189 25.212  1.1988  20.910  1.7260  29.223  1.6664  45.703  1.8882 54.040  1.5418 -8.336781      2.437764  
1 1 1 7  6  8  o 125.814 1.3594 155.133 3.3493  174.953 5.4302  142.963 4.2552  132.146 2.0546 119.483 1.7807 12.66306       2.718863  
1 1 1 7  6  9  o 76.759  1.0971 58.960  1.5793  59.475  2.7697  58.713  1.9225  76.968  1.7993 76.550  1.2557 0.4174423      2.194117  
1 1 1 7  6  10 o 34.295  1.9443 10.164  1.2219  17.350  2.3838  7.6027  1.4231  41.240  2.8902 27.351  2.6016 13.88928       3.888630  
1 1 1 7  6  11 o 16.366  3.6346 2.9181  1.2189  4.3245  2.3203  2.3821  1.4324  18.425  5.7106 14.307  4.4976 4.118409       7.269111  
1 1 1 7  7  0  o 71.231  1.0979 50.818  1.5624  50.576  2.2106  51.061  2.2086  71.061  1.5571 71.402  1.5482 -0.000000      0.000000  
1 1 1 7  7  1  o 96.901  0.9951 94.985  1.8728  98.728  2.4058  89.228  2.9836  99.354  1.2107 94.448  1.5795 4.905914       1.990111  
1 1 1 7  7  2  o 36.493  0.6032 13.384  0.4347  10.801  0.6072  16.100  0.6226  32.863  0.9238 40.123  0.7759 -7.259869      1.206376  
1 1 1 7  7  3  o 80.539  0.9066 64.945  1.4583  69.060  2.0666  60.863  2.0582  83.083  1.2437 77.994  1.3194 5.088394       1.813196  
1 1 1 7  7  4  f 93.489  1.0206 87.471  1.9082  87.312  2.7009  87.630  2.6964  93.404  1.4458 93.575  1.4408 -0.1703415     2.041142  
1 1 1 7  7  5  o 177.879 1.9599 317.320 6.9720  314.847 9.8806  319.772 9.8395  177.185 2.7882 178.572 2.7550 -1.386398      3.919736  
1 1 1 7  7  6  o 134.005 1.4326 179.484 3.7519  181.147 5.9914  178.411 4.8123  134.499 2.2273 133.511 1.8022 0.9877930      2.865124  
1 1 1 7  7  7  o 175.350 1.8263 308.652 6.2830  305.940 9.8737  310.497 8.1448  174.661 2.8265 176.040 2.3133 -1.379150      3.652507  
1 1 1 7  7  8  o 105.140 1.2313 111.042 2.5303  109.279 4.0140  112.205 3.2595  104.426 1.9220 105.855 1.5396 -1.429199      2.462599  
1 1 1 7  7  9  o 72.283  1.2221 52.583  1.7089  51.819  2.7863  53.043  2.1636  71.829  1.9395 72.738  1.4873 -0.9081192     2.444110  
1 1 1 7  7  10 o 9.9574  3.1033 -0.3703 1.2245  -2.2095 2.2084  0.4463  1.4715  9.4392  4.4492 10.476  4.3274 -1.036420      6.206587  
1 1 1 7  7  11 o 18.799  3.4889 4.4662  1.3592  3.2970  2.1205  5.2817  1.7709  16.296  5.4898 21.303  4.3071 -5.007298      6.977773  
1 1 1 7  8  0  o 277.552 3.6828 774.141 19.510  778.566 24.275  766.067 32.790  278.782 4.3562 276.323 5.9393 -0.000000      0.000000  
1 1 1 7  8  1  o 244.915 2.7337 600.901 13.387  583.432 18.859  618.645 19.006  241.322 3.9075 248.508 3.8241 -7.185486      5.467370  
1 1 1 7  8  2  o 219.042 2.4200 481.023 10.600  480.803 14.865  481.252 15.120  218.996 3.3938 219.089 3.4508 -0.9303284E-01 4.840029  
1 1 1 7  8  3  o 103.669 1.1472 107.519 2.3780  105.752 3.3171  109.387 3.4108  102.793 1.6135 104.544 1.6313 -1.750893      2.294425  
1 1 1 7  8  4  o 107.383 1.1761 115.436 2.5257  114.583 3.5551  116.305 3.5889  106.982 1.6615 107.783 1.6649 -0.8007355     2.352110  
1 1 1 7  8  5  o 70.282  0.9478 49.156  1.2978  50.596  2.1006  48.267  1.6505  71.105  1.4771 69.459  1.1881 1.646774       1.895606  
1 1 1 7  8  6  o 139.671 1.4750 194.496 4.0227  198.896 6.4608  191.710 5.1407  140.941 2.2920 138.402 1.8572 2.539276       2.949997  
1 1 1 7  8  7  o 104.037 1.1801 107.550 2.3939  111.981 3.8761  104.818 3.0438  105.743 1.8328 102.331 1.4872 3.412048       2.360292  
1 1 1 7  8  8  o 80.454  1.0965 65.023  1.7173  64.076  2.7559  65.625  2.1957  79.956  1.7234 80.951  1.3562 -0.9957657     2.193011  
1 1 1 7  8  9  o 56.682  1.3154 31.853  1.4633  34.269  2.3390  30.299  1.8757  58.409  2.0023 54.955  1.7066 3.453651       2.630875  
1 1 1 7  8  10 o 21.586  3.1145 5.2706  1.2144  4.4170  2.1906  5.6492  1.4591  19.765  5.3930 23.406  3.1169 -3.641006      6.228916  
1 1 1 7  8  11 o 16.900  3.5294 3.7599  1.4251  1.5150  2.3599  5.0485  1.7879  13.197  5.4676 20.604  4.4645 -7.406837      7.058780  
1 1 1 7  9  0  o 56.060  0.7935 31.712  0.8465  32.289  1.0530  30.658  1.4230  56.799  0.9275 55.321  1.2877 -0.000000      0.000000  
1 1 1 7  9  1  o 109.210 1.2053 119.357 2.6324  120.805 3.7089  117.886 3.7367  109.879 1.6877 108.542 1.7213 1.337013       2.410673  
1 1 1 7  9  2  o 189.559 2.0975 360.265 7.9514  365.729 11.284  354.876 11.206  190.988 2.9542 188.129 2.9783 2.859009       4.194955  
1 1 1 7  9  3  f 159.557 1.7311 255.066 5.5236  250.383 7.7567  259.884 7.8675  158.071 2.4535 161.043 2.4427 -2.972580      3.462147  
1 1 1 7  9  4  o 98.385  1.0852 96.927  2.1345  98.373  2.9920  95.428  3.0462  99.135  1.5090 97.636  1.5600 1.498596       2.170417  
1 1 1 7  9  5  o 148.846 1.5698 222.604 4.5458  218.732 7.3014  225.055 5.8090  147.758 2.4707 149.933 1.9372 -2.174072      3.139615  
1 1 1 7  9  6  o 116.268 1.2583 135.440 2.8538  134.580 4.5644  135.992 3.6566  115.955 1.9682 116.581 1.5683 -0.6265411     2.516575  
1 1 1 7  9  7  o 54.778  1.1230 30.259  1.1559  29.410  2.0009  30.685  1.4162  54.184  1.8464 55.371  1.2788 -1.187119      2.245991  
1 1 1 7  9  8  o 41.870  1.5323 17.459  1.2121  17.992  2.1058  17.194  1.4823  42.322  2.4878 41.418  1.7895 0.9042053      3.064519  
1 1 1 7  9  9  o 25.236  2.5767 6.3780  1.2787  7.0280  2.0379  5.9560  1.6422  26.251  3.8817 24.222  3.3899 2.028885       5.153481  
1 1 1 7  9  10 o 36.616  1.8844 14.354  1.3121  10.769  2.0184  16.977  1.7267  32.319  3.1227 40.914  2.1102 -8.594860      3.768842  
1 1 1 7  9  11 o 11.249  3.0317 0.6874  1.2319  -3.5511 2.2403  2.5243  1.4748  8.0975  3.9864 14.400  4.5687 -6.302940      6.063359  
1 1 1 7  10 0  o 236.998 3.1758 567.596 14.300  576.085 17.744  551.865 24.155  239.695 3.7033 234.300 5.1603 -0.000000      0.000000  
1 1 1 7  10 1  o 58.045  0.6938 33.712  0.8052  32.756  1.1401  34.663  1.1373  57.224  0.9962 58.867  0.9660 -1.642109      1.387604  
1 1 1 7  10 2  o 27.002  0.6864 7.2695  0.3701  6.7790  0.5075  7.8264  0.5408  26.033  0.9748 27.971  0.9666 -1.938847      1.372787  
1 1 1 7  10 3  o 79.324  0.9023 62.979  1.4310  63.756  2.0066  62.175  2.0412  79.823  1.2569 78.825  1.2948 0.9976120      1.804509  
1 1 1 7  10 4  o 34.911  1.0863 12.218  0.6926  12.152  1.2709  12.246  0.8260  34.838  1.8240 34.984  1.1805 -0.1464386     2.172669  
1 1 1 7  10 5  o 63.571  0.9106 40.277  1.1038  40.953  1.8758  39.919  1.3653  63.973  1.4661 63.170  1.0806 0.8025856      1.821297  
1 1 1 7  10 6  o 29.705  1.6028 8.5332  0.9001  9.7486  1.5963  7.9667  1.0898  31.197  2.5584 28.212  1.9315 2.984940       3.205607  
1 1 1 7  10 7  o 111.286 1.2499 123.945 2.6955  124.440 4.3980  123.648 3.4114  111.441 1.9732 111.130 1.5349 0.3114700      2.499897  
1 1 1 7  10 8  o 70.279  1.1591 47.321  1.5677  57.361  2.6930  42.176  1.9280  75.660  1.7797 64.897  1.4854 10.76318       2.318135  
1 1 1 7  10 9  o 27.626  2.8607 8.8113  1.3718  5.5863  2.2375  10.753  1.7364  22.678  5.0628 32.574  2.6652 -9.896664      5.721491  
1 1 1 7  10 10 o 20.376  3.1703 4.8075  1.2850  3.1325  1.9581  6.0744  1.7030  16.699  5.2602 24.052  3.5402 -7.352623      6.340556  
1 1 1 7  10 11 o 10.044  3.2427 -0.9020 1.2719  1.5491  2.4724  -1.7839 1.4831  12.924  5.4874 7.1647  3.4567 5.758878       6.485400  
1 1 1 7  11 0  o 62.962  0.8735 39.882  1.0506  40.334  1.3103  39.067  1.7579  63.479  1.0327 62.446  1.4091 -0.000000      0.000000  
1 1 1 7  11 1  o 70.962  0.8090 50.377  1.1480  50.327  1.6116  50.428  1.6357  70.926  1.1361 70.997  1.1520 -0.7100677E-01 1.617970  
1 1 1 7  11 2  f 50.115  0.6678 25.122  0.6692  25.216  0.9558  25.032  0.9374  50.207  0.9518 50.024  0.9369 0.1828842      1.335604  
1 1 1 7  11 3  o 73.302  1.0549 53.670  1.4988  53.327  1.8956  54.243  2.4480  72.999  1.2984 73.606  1.6629 -0.6069336     2.109746  
1 1 1 7  11 4  o 109.543 1.3415 120.290 2.9331  122.962 4.0483  117.338 4.2556  110.829 1.8264 108.256 1.9655 2.573013       2.683074  
1 1 1 7  11 5  o 149.933 1.5845 225.653 4.6271  222.613 7.4170  227.590 5.9206  149.081 2.4876 150.785 1.9633 -1.703445      3.168963  
1 1 1 7  11 6  o 93.942  1.0855 88.373  1.9858  88.071  3.1932  88.563  2.5358  93.803  1.7021 94.081  1.3477 -0.2776794     2.170984  
1 1 1 7  11 7  o 66.459  1.2480 44.046  1.6540  46.527  2.4556  41.985  2.2378  68.163  1.8013 64.754  1.7279 3.408821       2.496021  
1 1 1 7  11 8  o 36.142  1.7491 13.073  1.2308  13.400  1.9932  12.871  1.5647  36.484  2.7316 35.800  2.1854 0.6840973      3.498226  
1 1 1 7  11 9  o 38.490  1.7544 14.903  1.3324  15.630  2.0811  14.398  1.7345  39.245  2.6513 37.735  2.2983 1.510025       3.508799  
1 1 1 7  11 10 o 19.508  3.5284 5.1473  1.3860  1.5253  3.1475  6.0187  1.5438  15.046  6.2791 23.969  3.2204 -8.922313      7.056784  
1 1 1 7  11 11 o 11.121  3.2980 0.9141  1.2901  -1.0988 2.4834  1.6581  1.5097  10.126  4.7569 12.115  4.5695 -1.989219      6.596043  
1 1 1 7  12 0  o 22.230  0.9079 5.1127  0.3849  5.4970  0.4932  4.5139  0.6157  23.372  1.0598 21.088  1.4744 -0.000000      0.000000  
1 1 1 7  12 1  o 61.393  0.7755 38.026  0.9431  34.822  1.3970  40.709  1.2784  58.995  1.1840 63.791  1.0020 -4.796600      1.551066  
1 1 1 7  12 2  o 139.500 1.6538 195.049 4.6141  196.042 6.5477  194.068 6.5032  139.852 2.3410 139.147 2.3368 0.7052917      3.307673  
1 1 1 7  12 3  o 39.288  0.9173 15.479  0.7149  13.013  0.9972  18.086  1.0255  36.061  1.3826 42.516  1.2060 -6.454895      1.834680  
1 1 1 7  12 4  o 116.753 1.3953 136.505 3.2563  137.308 4.5362  135.651 4.6771  117.110 1.9367 116.396 2.0091 0.7138443      2.790619  
1 1 1 7  12 5  o 68.326  1.0027 46.679  1.2852  46.789  2.2499  46.625  1.5658  68.381  1.6452 68.272  1.1467 0.1090164      2.005359  
1 1 1 7  12 6  o 68.125  1.0311 46.394  1.3371  46.650  2.2740  46.259  1.6530  68.259  1.6658 67.992  1.2156 0.2667389      2.062123  
1 1 1 7  12 7  o 32.235  2.1091 11.009  1.1583  9.3655  2.2695  11.588  1.3469  30.471  3.7241 33.999  1.9808 -3.528124      4.218128  
1 1 1 7  12 8  o 11.623  3.2435 0.2016  1.2941  -2.1868 2.0025  1.9144  1.6958  9.0092  4.2436 14.236  4.9065 -5.226815      6.487032  
1 1 1 7  12 9  o 42.453  2.1847 17.769  1.4605  19.450  3.3934  17.387  1.6180  43.382  3.9111 41.525  1.9483 1.856754       4.369456  
1 1 1 7  12 10 o 13.587  3.7131 1.6295  1.2878  2.3345  2.5487  1.3879  1.4924  15.085  5.8716 12.089  4.5468 2.995744       7.426264  
1 1 1 7  13 0  o 22.130  0.9950 5.1253  0.4073  5.4787  0.5050  4.4672  0.6891  23.328  1.0874 20.933  1.6667 -0.000000      0.000000  
1 1 1 7  13 1  o 51.327  0.7641 26.396  0.7815  29.256  1.1126  23.611  1.0980  54.076  1.0288 48.578  1.1301 5.498791       1.528226  
1 1 1 7  13 2  o 108.082 1.2980 116.691 2.8024  123.344 4.0840  110.772 3.8524  110.986 1.8399 105.178 1.8314 5.807457       2.595993  
1 1 1 7  13 3  o 107.310 1.5071 116.764 3.1026  120.725 3.9099  110.030 5.0983  109.821 1.7801 104.799 2.4324 5.021721       3.014207  
1 1 1 7  13 4  o 87.306  1.1336 76.334  1.9768  77.516  2.7402  75.051  2.8546  88.013  1.5567 86.598  1.6482 1.414253       2.267124  
1 1 1 7  13 5  o 151.735 1.6084 228.282 4.8102  243.407 7.5671  218.025 6.2311  155.898 2.4269 147.573 2.1112 8.324890       3.216700  
1 1 1 7  13 6  o 44.130  1.1683 19.250  0.9525  20.158  1.7337  18.857  1.1399  44.854  1.9326 43.405  1.3131 1.449120       2.336524  
1 1 1 7  13 7  o 18.282  3.1545 3.5354  1.0899  3.3836  1.9318  3.6063  1.3200  17.985  5.1224 18.580  3.6830 -0.5956383     6.309052  
1 1 1 7  13 8  o 51.398  1.2949 25.420  1.2673  30.071  2.2257  23.189  1.5416  54.710  2.0341 48.085  1.6030 6.624660       2.589762  
1 1 1 7  13 9  f 15.562  3.1713 2.5628  1.1586  0.8682  1.6806  4.0978  1.5995  11.764  4.7111 19.360  4.2467 -7.596293      6.342653  
1 1 1 7  13 10 o 35.643  2.4306 12.081  1.5361  17.824  3.1771  10.329  1.7549  40.019  3.9695 31.268  2.8062 8.750916       4.861271  
1 1 1 7  14 0  o 62.312  1.0148 39.020  1.1946  39.263  1.4703  38.548  2.0491  62.619  1.1749 62.005  1.6550 -0.000000      0.000000  
1 1 1 7  14 1  o 142.952 1.5863 204.783 4.4848  204.390 6.8706  205.074 5.9200  142.813 2.4055 143.092 2.0686 -0.2783661     3.172587  
1 1 1 7  14 2  o 63.587  0.8776 40.322  1.1141  43.698  1.6255  37.331  1.5299  66.089  1.2297 61.084  1.2523 5.004826       1.755155  
1 1 1 7  14 3  o 157.711 2.1649 251.212 6.6093  256.684 8.4049  242.345 10.699  160.039 2.6259 155.383 3.4427 4.656174       4.329867  
1 1 1 7  14 4  o 104.895 1.3249 110.264 2.7719  112.240 3.8020  108.022 4.0499  105.903 1.7950 103.887 1.9492 2.016357       2.649803  
1 1 1 7  14 5  o 88.775  1.1761 78.900  2.0878  79.841  2.9386  77.941  2.9669  89.310  1.6452 88.239  1.6812 1.071289       2.352192  
1 1 1 7  14 6  o 87.834  1.1446 77.852  1.9170  75.169  3.2144  79.332  2.3882  86.635  1.8552 89.034  1.3412 -2.398666      2.289186  
1 1 1 7  14 7  o 99.709  1.2445 100.212 2.3888  97.390  3.9270  101.870 3.0097  98.559  1.9922 100.858 1.4921 -2.298409      2.489013  
1 1 1 7  14 8  o 33.885  1.9165 10.796  1.1666  13.534  2.3107  9.8595  1.3515  36.489  3.1663 31.280  2.1603 5.208687       3.833057  
1 1 1 7  14 9  o 10.930  3.1470 0.4579  1.1449  -0.8156 1.7987  1.3255  1.4846  9.5851  4.3477 12.274  4.5510 -2.689034      6.293917  
1 1 1 7  14 10 o 16.327  3.5332 3.5003  1.2659  2.1911  2.5364  3.9346  1.4609  14.310  5.7640 18.345  4.0877 -4.035033      7.066307  
1 1 1 7  15 0  o 10.953  3.1401 1.5314  0.6064  1.3810  0.7019  1.9744  1.2044  10.150  3.7459 11.756  5.0408 -0.000000      0.000000  
1 1 1 7  15 1  o 167.790 1.8707 281.945 6.1847  283.247 9.6183  281.027 8.0756  168.090 2.8610 167.490 2.4108 0.5996704      3.741314  
1 1 1 7  15 2  o 30.850  1.0019 9.5637  0.6116  9.2300  0.9266  9.8214  0.8142  30.370  1.5255 31.331  1.2993 -0.9609909     2.003858  
1 1 1 7  15 3  o 144.632 1.7068 209.263 4.9342  203.285 6.8317  215.782 7.1341  142.477 2.3975 146.788 2.4301 -4.311066      3.413698  
1 1 1 7  15 4  o 103.403 1.3002 106.772 2.6801  104.173 3.6271  109.897 3.9775  102.024 1.7776 104.783 1.8980 -2.759338      2.600400  
1 1 1 7  15 5  o 112.350 1.4104 126.519 3.1580  127.010 4.2941  125.940 4.6607  112.597 1.9068 112.103 2.0788 0.4944305      2.820865  
1 1 1 7  15 6  o 66.635  1.1338 44.021  1.3842  45.612  2.5506  43.357  1.6479  67.458  1.8905 65.812  1.2520 1.645950       2.267512  
1 1 1 7  15 7  o 33.678  1.7388 10.784  1.0465  12.862  2.0722  10.073  1.2125  35.687  2.9032 31.669  1.9143 4.018450       3.477558  
1 1 1 7  15 8  o 47.751  1.3615 22.533  1.1940  24.108  2.2057  21.881  1.4201  48.838  2.2582 46.663  1.5217 2.174683       2.723047  
1 1 1 7  15 9  o 32.010  2.2667 9.8139  1.1695  12.295  2.7059  9.2440  1.2968  33.917  3.9890 30.104  2.1539 3.813618       4.533405  
1 1 1 7  15 10 o 10.224  3.2225 0.1585  1.3021  -1.3473 2.5324  0.6997  1.5182  10.108  4.7645 10.339  4.3403 -0.2306795     6.445033  
1 1 1 7  16 0  o 22.508  1.7366 5.1585  0.7726  5.1585  0.7726  5.1585  0.7726  22.508  1.7366 22.508  1.7366 -0.000000      0.000000  
1 1 1 7  16 1  o 75.044  0.9353 56.194  1.3782  57.138  2.1744  55.560  1.7818  75.566  1.4387 74.523  1.1955 1.043289       1.870608  
1 1 1 7  16 2  o 25.340  1.6521 6.4068  0.8290  6.5906  1.2730  6.2715  1.0923  25.653  2.4813 25.028  2.1821 0.6245346      3.304290  
1 1 1 7  16 3  o 47.486  1.0084 22.508  0.9564  23.632  1.3960  21.514  1.3131  48.600  1.4362 46.372  1.4158 2.227985       2.016705  
1 1 1 7  16 4  o 27.251  2.6483 8.9583  1.1572  10.938  1.4077  4.8305  2.0325  33.044  2.1300 21.458  4.8495 11.58554       5.296662  
1 1 1 7  16 5  o 67.532  1.1964 45.658  1.6154  46.001  2.3182  45.334  2.2521  67.778  1.7102 67.286  1.6735 0.4913254      2.392782  
1 1 1 7  16 6  o 155.187 1.9483 241.731 6.0348  236.441 8.2391  247.853 8.8640  153.379 2.6859 156.995 2.8230 -3.616226      3.896572  
1 1 1 7  16 7  f 79.474  1.1695 62.453  1.7337  65.840  3.1045  60.919  2.0899  80.976  1.9170 77.972  1.3402 3.003456       2.338965  
1 1 1 7  16 8  o 62.588  1.4831 37.769  1.5873  43.159  3.3326  36.187  1.8052  65.184  2.5563 59.993  1.5045 5.191437       2.966151  
1 1 1 7  16 9  o 28.299  2.0179 7.9138  1.0409  9.5250  1.9901  7.3070  1.2213  29.954  3.3219 26.644  2.2919 3.310259       4.035767  
1 1 1 7  16 10 o 10.691  3.0978 0.7527  1.0914  1.7780  1.6318  -0.0773 1.4681  12.432  4.7324 8.9497  3.9989 3.481982       6.195693  
1 1 1 7  17 0  o 23.199  1.8372 5.4845  0.8419  5.4845  0.8419  5.4845  0.8419  23.199  1.8372 23.199  1.8372 -0.000000      0.000000  
1 1 1 7  17 1  o 120.578 1.4027 146.773 3.3250  138.208 5.1168  153.033 4.3745  117.496 2.1775 123.661 1.7687 -6.164886      2.805306  
1 1 1 7  17 2  o 126.198 1.5691 159.518 3.9586  155.265 5.6247  163.693 5.5722  124.527 2.2584 127.868 2.1789 -3.340897      3.138156  
1 1 1 7  17 3  o 227.891 2.8074 521.873 12.783  517.490 17.662  526.696 18.526  226.910 3.8918 228.872 4.0473 -1.962402      5.614845  
1 1 1 7  17 4  o 126.261 1.8632 161.547 4.4338  164.777 5.4573  155.275 7.6048  128.214 2.1282 124.307 3.0589 3.907539       3.726383  
1 1 1 7  17 5  o 13.163  3.4024 1.2478  1.2556  -0.1370 1.8984  2.3247  1.6741  11.048  4.7532 15.277  4.8697 -4.228065      6.804864  
1 1 1 7  17 6  o 24.803  2.9761 7.2431  1.3103  3.5575  2.0516  9.7820  1.7028  18.425  5.2889 31.181  2.7306 -12.75551      5.952191  
1 1 1 7  17 7  o 32.293  1.9412 9.8422  1.0631  11.954  2.2882  9.2609  1.2006  34.254  3.3401 30.332  1.9790 3.922176       3.882345  
1 1 1 7  17 8  o 35.646  1.7303 12.916  1.1159  13.019  2.0817  12.874  1.3220  35.606  2.9233 35.687  1.8521 -0.8189774E-01 3.460603  
1 1 1 7  17 9  o 9.9360  3.0810 0.0234  1.1067  0.5292  1.9329  -0.2233 1.3498  11.214  4.8092 8.6583  3.8524 2.555490       6.161956  
1 1 1 7  18 0  f 9.5549  4.4538 1.3414  0.9406  1.3414  0.9406  1.3414  0.9406  9.5549  4.4538 9.5549  4.4538 -0.000000      0.000000  
1 1 1 7  18 1  o 47.354  1.2512 21.514  1.0006  24.192  2.1351  20.761  1.1326  49.153  2.1718 45.554  1.2432 3.599094       2.502481  
1 1 1 7  18 2  o 44.063  1.4853 19.735  1.1764  18.782  2.1914  20.121  1.3944  43.289  2.5311 44.837  1.5549 -1.548027      2.970580  
1 1 1 7  18 3  o 103.220 1.6763 107.679 3.2277  104.506 5.6631  109.205 3.9282  102.032 2.7752 104.409 1.8812 -2.377205      3.352667  
1 1 1 7  18 4  o 59.843  1.8824 36.192  2.2195  43.806  3.1640  28.814  3.1143  66.104  2.3932 53.582  2.9062 12.52263       3.764711  
1 1 1 7  18 5  o 50.552  1.4355 25.821  1.4403  22.926  2.0815  28.479  1.9949  47.803  2.1772 53.301  1.8713 -5.498375      2.870912  
1 1 1 7  18 6  o 21.738  3.1442 5.2930  1.3083  3.3883  2.0562  6.5886  1.6959  17.969  5.3377 25.506  3.3246 -7.536135      6.288352  
1 1 1 7  18 7  o 36.129  1.6820 13.341  1.0527  12.935  2.0836  13.480  1.2199  35.648  2.9224 36.609  1.6661 -0.9609566     3.364005  
1 1 1 7  18 8  o 29.814  2.0683 9.6562  1.0593  8.2689  2.0397  10.169  1.2395  27.992  3.6433 31.636  1.9591 -3.643976      4.136591  
1 1 1 7  18 9  o 8.4205  2.7404 -0.6293 1.0489  -2.1718 1.9459  0.0025  1.2453  8.2533  3.9764 8.5877  3.7720 -0.3344469     5.480863  
1 1 1 7  19 0  o 151.757 2.5862 230.831 7.8442  230.831 7.8442  230.831 7.8442  151.757 2.5862 151.757 2.5862 -0.000000      0.000000  
1 1 1 7  19 1  o 35.824  1.6471 14.177  0.9521  10.643  1.9426  15.294  1.0922  32.558  2.9834 39.090  1.3970 -6.532154      3.294295  
1 1 1 7  19 2  o 66.120  1.4496 44.810  1.7560  41.284  3.1388  46.416  2.1185  64.153  2.4463 68.086  1.5558 -3.933533      2.899117  
1 1 1 7  19 3  o 50.986  1.5648 26.742  1.5052  23.864  2.5227  28.333  1.8756  48.779  2.5858 53.193  1.7630 -4.413391      3.129670  
1 1 1 7  19 4  o 45.389  2.0775 20.670  1.8820  18.958  2.5841  22.604  2.7465  43.390  2.9778 47.388  2.8979 -3.998020      4.155090  
1 1 1 7  19 5  o 63.826  1.5551 41.114  1.8547  40.375  3.2529  41.470  2.2576  63.347  2.5675 64.305  1.7554 -0.9581070     3.110250  
1 1 1 7  19 6  o 88.254  1.3280 78.285  2.3439  78.310  3.3027  78.259  3.3269  88.270  1.8708 88.238  1.8852 0.3232574E-01  2.655899  
1 1 1 7  19 7  o 64.642  1.1648 41.483  1.3900  43.797  2.5366  40.490  1.6617  65.814  1.9271 63.469  1.3091 2.345272       2.329633  
1 1 1 7  19 8  o 25.631  2.2532 6.3990  1.0757  8.5325  2.0087  5.5410  1.2738  28.215  3.5596 23.046  2.7635 5.169113       4.506442  
1 1 1 7  19 9  o 9.8439  3.1041 0.2450  1.1342  -1.5513 2.5665  0.6809  1.2643  9.9504  4.7345 9.7375  4.0157 0.2129402      6.208134  
1 1 1 7  20 0  o 47.671  1.4289 22.798  1.3596  22.798  1.3596  22.798  1.3596  47.671  1.4289 47.671  1.4289 -0.000000      0.000000  
1 1 1 7  20 1  o 58.779  0.9306 34.577  1.0939  34.643  1.5559  34.514  1.5383  58.833  1.3223 58.724  1.3098 0.1092377      1.861168  
1 1 1 7  20 2  o 93.524  1.5844 81.608  2.4393  98.540  5.4795  77.423  2.7242  99.103  2.7645 87.944  1.5488 11.15819       3.168822  
1 1 1 7  20 3  f 165.303 2.7551 280.500 8.3289  266.223 15.034  286.823 10.005  161.820 4.6452 168.787 2.9637 -6.966660      5.510106  
1 1 1 7  20 4  o 44.192  2.0553 19.935  1.7857  17.583  2.6831  21.805  2.3925  41.789  3.2103 46.594  2.5674 -4.805397      4.110685  
1 1 1 7  20 5  o 67.652  1.6362 46.787  2.1101  43.475  3.5003  48.677  2.6447  65.675  2.6648 69.628  1.8991 -3.953148      3.272310  
1 1 1 7  20 6  f 19.047  4.2986 3.4820  1.5594  4.6679  3.5515  3.1988  1.7356  20.887  7.1047 17.207  4.8408 3.680191       8.597116  
1 1 1 7  20 7  o 33.107  2.5514 11.104  1.5542  12.352  2.8758  10.588  1.8473  34.126  4.2135 32.089  2.8784 2.037197       5.102823  
1 1 1 7  20 8  o 9.2694  3.1551 -0.7793 1.0244  -1.7981 3.2481  -0.6667 1.0795  11.460  5.3999 7.0789  3.2649 4.381054       6.310193  
1 1 1 7  21 0  o 3.4585  2.5602 -3.0046 1.1522  -3.0046 1.1522  -3.0046 1.1522  3.4585  2.5602 3.4585  2.5602 -0.000000      0.000000  
1 1 1 7  21 1  o 72.197  0.9871 52.395  1.4165  50.146  2.0976  54.281  1.9206  70.761  1.4822 73.633  1.3042 -2.871620      1.974283  
1 1 1 7  21 2  o 69.892  1.4491 49.895  1.6692  47.437  3.5367  50.599  1.8933  68.699  2.5741 71.085  1.3317 -2.386017      2.898191  
1 1 1 7  21 3  o 21.824  3.2369 4.9076  1.2550  4.9407  2.4099  4.8953  1.4701  21.603  5.5492 22.046  3.3342 -0.4427357     6.473794  
1 1 1 7  21 4  o 10.116  3.2927 -1.6459 1.4675  -0.8457 2.4737  -2.0804 1.8229  11.707  5.2117 8.5262  4.0257 3.180335       6.585464  
1 1 1 7  21 5  o 66.415  1.7365 44.589  2.2998  44.790  3.3874  44.417  3.1323  66.526  2.5459 66.303  2.3621 0.2229996      3.472941  
1 1 1 7  21 6  o 19.207  4.0087 3.6479  1.5589  5.8413  2.8461  2.7079  1.8632  22.512  6.1493 15.901  5.1443 6.610406       8.017310  
1 1 1 7  21 7  o 10.360  3.4367 -1.1428 1.4908  -2.3898 3.3446  -0.8336 1.6654  11.708  5.5057 9.0125  4.1146 2.695001       6.873344  
1 1 1 7  21 8  o 12.897  3.2011 2.0162  0.9180  0.4494  2.6410  2.2315  0.9790  11.930  5.3461 13.864  3.5226 -1.933763      6.402269  
1 1 1 7  22 0  o 52.157  1.6208 27.306  1.6871  27.306  1.6871  27.306  1.6871  52.157  1.6208 52.157  1.6208 -0.000000      0.000000  
1 1 1 7  22 1  o 96.767  1.2759 93.825  2.4356  93.885  3.7685  93.781  3.1919  96.777  1.9470 96.757  1.6494 0.2060699E-01  2.551742  
1 1 1 7  22 2  o 8.7203  2.9730 -2.3182 1.1209  -1.2777 2.4959  -2.5810 1.2546  11.375  5.1424 6.0659  2.9852 5.308781       5.946048  
1 1 1 7  22 3  f 61.565  1.7308 39.808  1.8308  34.932  3.5734  41.544  2.1318  58.780  3.0396 64.349  1.6564 -5.568817      3.461637  
1 1 1 7  22 4  o 94.268  1.7199 90.646  2.9680  87.087  5.3685  92.212  3.5618  92.751  2.8940 95.784  1.8593 -3.032761      3.439829  
1 1 1 7  22 5  o 68.321  1.8203 47.347  2.4860  47.438  3.4628  47.249  3.5711  68.405  2.5311 68.236  2.6167 0.1683807      3.640555  
1 1 1 7  22 6  o 19.436  4.1483 3.6847  1.4886  5.8812  3.2971  3.1223  1.6683  22.137  6.7966 16.735  4.7583 5.401333       8.296695  
1 1 1 7  22 7  o 12.122  3.6065 -0.0863 1.3982  3.0494  2.6893  -1.2479 1.6368  15.950  6.0742 8.2947  3.8900 7.655205       7.213071  
1 1 1 7  23 0  o 17.173  4.7093 3.5693  1.3964  3.5693  1.3964  3.5693  1.3964  17.173  4.7093 17.173  4.7093 -0.000000      0.000000  
1 1 1 7  23 1  o 78.895  1.2034 62.666  1.8026  61.817  3.0668  63.113  2.2282  78.442  1.9548 79.349  1.4040 -0.9070435     2.406788  
1 1 1 7  23 2  o 138.768 2.2839 192.104 5.1388  199.494 11.364  190.204 5.7615  139.958 4.0596 137.577 2.0939 2.380646       4.567839  
1 1 1 7  23 3  o 39.921  2.1675 15.664  1.5765  17.398  2.9757  14.987  1.8588  41.301  3.6024 38.541  2.4114 2.759888       4.335028  
1 1 1 7  23 4  o 16.673  3.6986 3.0299  1.4022  1.7795  2.4067  3.6724  1.7253  14.949  5.7307 18.397  4.6773 -3.448210      7.397128  
1 1 1 7  23 5  o 38.679  2.4985 15.385  1.8166  16.029  3.1846  15.075  2.2118  39.029  4.0798 38.329  2.8853 0.7001343      4.996961  
1 1 1 7  23 6  o 15.843  3.7987 2.9486  1.4755  1.5978  2.6122  3.5815  1.7881  14.184  5.7977 17.503  4.9100 -3.318763      7.597478  
1 1 1 7  23 7  o 35.465  2.3339 13.757  1.4728  14.135  2.7993  13.612  1.7319  35.020  3.9967 35.911  2.4113 -0.8916054     4.667813  
1 1 1 7  24 0  o 6.6042  4.2242 0.1664  1.2086  0.1664  1.2086  0.1664  1.2086  6.6042  4.2242 6.6042  4.2242 -0.000000      0.000000  
1 1 1 7  24 1  o 42.250  1.2272 17.920  1.0135  17.975  1.6150  17.885  1.3018  42.283  1.9097 42.216  1.5418 0.6722641E-01  2.454417  
1 1 1 7  24 2  o 15.764  3.8778 1.7852  1.1540  3.9327  2.9831  1.4073  1.2514  19.352  6.5114 12.176  4.2131 7.175900       7.755586  
1 1 1 7  24 3  o 16.515  3.4537 3.1998  1.1664  0.9759  2.7323  3.6953  1.2898  14.346  5.9077 18.683  3.5794 -4.336835      6.907423  
1 1 1 7  24 4  f 30.720  2.6829 9.4872  1.4594  10.737  2.8862  9.0578  1.6916  31.729  4.5483 29.711  2.8468 2.017460       5.365727  
1 1 1 7  24 5  o 17.534  4.1830 3.5347  1.7429  3.7576  2.4579  3.3092  2.4718  17.965  5.9105 17.104  5.9209 0.8609638      8.366052  
1 1 1 7  24 6  o 28.315  3.2731 9.2521  1.4376  9.5681  3.1421  9.1684  1.6168  27.186  5.9426 29.444  2.7455 -2.258850      6.546154  
1 1 1 7  25 0  o 25.184  2.6927 6.6038  1.3289  6.6038  1.3289  6.6038  1.3289  25.184  2.6927 25.184  2.6927 -0.000000      0.000000  
1 1 1 7  25 1  o 37.945  1.3789 14.734  1.0210  13.382  1.5875  15.689  1.3334  36.399  2.1806 39.490  1.6882 -3.091221      2.757750  
1 1 1 7  25 2  o 10.438  3.1941 0.1627  1.0856  -0.9804 2.3524  0.4719  1.2237  11.040  4.9916 9.8365  3.9864 1.203560       6.388101  
1 1 1 7  25 3  o 38.515  2.1537 16.585  1.2247  13.277  2.8333  17.345  1.3581  35.557  3.9841 41.472  1.6374 -5.915100      4.307472  
1 1 1 7  25 4  o 14.598  3.7162 2.1985  1.3770  1.9328  2.2020  2.3692  1.7647  14.390  5.4916 14.807  5.0081 -0.4174824     7.432305  
1 1 1 7  25 5  o 11.110  3.4622 0.0956  1.5190  -0.8641 2.4036  0.7338  1.9601  10.635  4.8919 11.585  4.9007 -0.9494019     6.924354  
1 1 1 7  25 6  o 10.893  3.4416 -0.1835 1.5578  1.5711  2.3809  -1.4970 2.0600  12.830  5.4130 8.9554  4.2518 3.874225       6.883172  
1 1 1 7  26 0  o 24.689  2.7356 6.3874  1.3220  6.3874  1.3220  6.3874  1.3220  24.689  2.7356 24.689  2.7356 -0.000000      0.000000  
1 1 1 7  26 1  o 25.368  1.9207 6.6722  0.9506  6.1323  1.4824  7.0494  1.2389  24.413  3.0360 26.323  2.3533 -1.909992      3.841306  
1 1 1 7  26 2  o 23.308  2.9861 6.3989  1.0807  4.9325  2.3119  6.8089  1.2225  20.771  5.4838 25.845  2.3651 -5.073887      5.972104  
1 1 1 7  26 3  o 27.581  2.3043 8.0215  1.0915  7.8708  2.1792  8.0719  1.2611  27.072  4.0249 28.090  2.2448 -1.017984      4.608558  
1 1 1 7  26 4  o 14.917  3.5484 2.4988  1.1776  3.0033  2.1512  2.2829  1.4073  15.781  5.5177 14.053  4.4633 1.728702       7.096856  
1 1 1 7  26 5  o 10.151  3.1385 -0.1980 1.3658  -3.4463 2.3942  1.3689  1.6628  8.4775  4.1565 11.826  4.7036 -3.348080      6.276984  
1 1 1 7  27 0  o 32.773  2.1128 10.980  1.3731  10.980  1.3731  10.980  1.3731  32.773  2.1128 32.773  2.1128 -0.000000      0.000000  
1 1 1 7  27 1  o 55.948  1.1696 31.979  1.2553  30.683  2.0710  32.732  1.5783  54.938  1.8848 56.957  1.3855 -2.019321      2.339287  
1 1 1 7  27 2  o 15.365  3.3967 2.6499  1.0414  2.5968  2.2483  2.6644  1.1750  15.333  5.6125 15.396  3.8276 -0.6309032E-01 6.793445  
1 1 1 7  27 3  o 9.8285  2.8683 0.4478  0.9824  -2.3268 2.0901  1.2346  1.1130  8.6427  4.1535 11.014  3.9570 -2.371710      5.736631  
1 1 1 7  27 4  o 30.889  2.2966 10.835  1.3053  9.3871  2.2345  11.584  1.6083  28.651  3.8995 33.127  2.4274 -4.476015      4.593268  
1 1 1 7  28 0  o 16.279  4.6744 3.3853  1.3181  3.3853  1.3181  3.3853  1.3181  16.279  4.6744 16.279  4.6744 -0.000000      0.000000  
1 1 1 7  28 1  o 17.891  2.5114 3.6725  0.8566  3.0070  1.3462  4.1253  1.1104  16.042  4.1614 19.739  2.8126 -3.697306      5.022703  
1 1 1 7  28 2  o 15.754  3.7447 2.3276  1.1652  5.0625  2.6631  1.6801  1.2958  19.223  6.1434 12.285  4.2836 6.937613       7.489339  
1 1 1 7  28 3  o 19.741  3.0703 4.8997  1.0879  4.2535  2.0839  5.1418  1.2756  17.734  5.3950 21.749  2.9325 -4.014139      6.140532  
1 1 1 7  29 0  o 27.980  2.4548 8.2418  1.3536  8.2418  1.3536  8.2418  1.3536  27.980  2.4548 27.980  2.4548 -0.000000      0.000000  
1 1 1 7  29 1  o 9.3326  2.7593 0.4144  0.9137  -0.7034 1.5097  1.0606  1.1478  8.3047  3.8419 10.360  3.9617 -2.055731      5.518658  
1 1 1 7  29 2  o 24.330  2.4479 6.0398  1.0263  8.0836  2.1719  5.4522  1.1646  26.105  4.1599 22.555  2.5816 3.549887       4.895864  
1 1 1 8  1  0  f 97.280  2.3143 94.814  4.4971  94.814  4.4971  94.814  4.4971  97.280  2.3143 97.280  2.3143 -0.000000      0.000000  
1 1 1 8  1  1  o 221.723 2.4799 491.312 10.985  476.189 15.105  508.286 16.003  218.110 3.4627 225.335 3.5509 -7.225235      4.959762  
1 1 1 8  1  2  o 229.636 3.0344 527.353 13.165  525.267 16.143  531.495 22.751  229.033 3.5241 230.238 4.9407 -1.204681      6.068810  
1 1 1 8  1  3  o 241.494 2.5686 584.219 12.404  592.764 17.490  575.571 17.596  243.275 3.5946 239.713 3.6701 3.562119       5.137230  
1 1 1 8  1  4  o 52.289  0.6752 27.415  0.7037  28.272  0.9653  26.442  1.0280  53.164  0.9079 51.414  0.9997 1.750076       1.350435  
1 1 1 8  1  5  o 82.186  0.9052 67.616  1.4695  67.444  2.2614  67.741  1.9334  82.091  1.3774 82.281  1.1749 -0.1896896     1.810379  
1 1 1 8  1  6  o 29.381  1.0575 8.6599  0.6193  9.4439  0.8737  7.8681  0.8780  30.721  1.4220 28.040  1.5657 2.681808       2.115034  
1 1 1 8  1  7  f 73.782  1.0005 54.032  1.4209  56.040  2.3749  52.912  1.7733  74.836  1.5867 72.727  1.2191 2.109077       2.000984  
1 1 1 8  1  8  o 117.140 1.3213 139.020 2.9058  132.807 5.0155  142.159 3.5651  115.112 2.1785 119.167 1.4958 -4.055153      2.642638  
1 1 1 8  1  9  o 48.071  1.6141 23.593  1.3990  22.325  2.5875  24.117  1.6630  47.095  2.7471 49.047  1.6953 -1.952194      3.228114  
1 1 1 8  1  10 o 44.392  1.6864 19.913  1.4348  20.041  2.4023  19.842  1.7889  44.428  2.7036 44.355  2.0165 0.7232285E-01  3.372769  
1 1 1 8  1  11 o 23.279  3.1942 6.2526  1.4098  5.7440  2.2696  6.5722  1.7989  21.876  5.2471 24.682  3.6442 -2.806467      6.388391  
1 1 1 8  2  0  o 87.538  2.0162 76.764  3.5257  76.764  3.5257  76.764  3.5257  87.538  2.0162 87.538  2.0162 -0.000000      0.000000  
1 1 1 8  2  1  o 228.020 2.5513 521.488 11.611  540.162 16.096  501.231 16.764  232.294 3.4645 223.747 3.7462 8.547043       5.102660  
1 1 1 8  2  2  o 173.494 2.2456 293.427 7.3893  277.734 8.9992  325.901 12.946  166.587 2.7010 180.400 3.5881 -13.81297      4.491124  
1 1 1 8  2  3  o 175.922 1.8901 309.802 6.6364  284.030 9.2913  336.644 9.4822  168.447 2.7579 183.398 2.5852 -14.95061      3.780102  
1 1 1 8  2  4  o 70.341  0.8064 49.477  1.1331  52.976  1.6217  46.139  1.5838  72.770  1.1143 67.911  1.1661 4.859093       1.612858  
1 1 1 8  2  5  o 96.938  1.1171 94.140  2.1640  98.257  3.0517  89.976  3.0690  99.074  1.5401 94.802  1.6186 4.271942       2.234262  
1 1 1 8  2  6  o 62.086  0.8289 38.467  1.0248  39.542  1.5317  37.596  1.3788  62.868  1.2182 61.304  1.1246 1.564213       1.657886  
1 1 1 8  2  7  o 174.645 1.8348 306.891 6.2612  298.966 9.9147  312.148 8.0750  172.728 2.8700 176.561 2.2867 -3.833618      3.669659  
1 1 1 8  2  8  o 94.693  1.1617 90.974  2.0616  86.302  3.5641  93.323  2.5273  92.820  1.9199 96.566  1.3086 -3.745880      2.323442  
1 1 1 8  2  9  o 55.440  1.4324 31.308  1.4510  29.726  2.6269  32.002  1.7406  54.373  2.4156 56.507  1.5401 -2.134594      2.864814  
1 1 1 8  2  10 o 55.194  1.4267 31.143  1.4845  29.437  2.5319  32.036  1.8325  53.944  2.3468 56.444  1.6233 -2.499981      2.853490  
1 1 1 8  2  11 o 18.033  3.7531 4.0699  1.4850  2.9215  2.4087  4.7740  1.8860  15.917  5.8109 20.150  4.7516 -4.233975      7.506247  
1 1 1 8  3  0  o 66.608  1.5858 44.446  2.1099  44.446  2.1099  44.446  2.1099  66.608  1.5858 66.608  1.5858 -0.000000      0.000000  
1 1 1 8  3  1  o 354.568 4.4466 1251.52 27.772  1240.20 32.289  1283.69 54.439  351.818 4.5889 357.319 7.6178 -5.500305      8.893170  
1 1 1 8  3  2  o 131.946 1.4439 174.152 3.8094  169.031 5.3542  179.401 5.4209  129.982 2.0596 133.911 2.0241 -3.928757      2.887707  
1 1 1 8  3  3  o 195.195 2.0953 381.618 8.1770  385.753 11.458  377.326 11.674  196.277 2.9187 194.113 3.0069 2.163528       4.190509  
1 1 1 8  3  4  o 181.848 1.9365 331.448 7.0419  323.715 9.9085  339.340 10.010  179.702 2.7569 183.994 2.7201 -4.291580      3.872943  
1 1 1 8  3  5  o 23.373  1.1760 5.4432  0.5483  5.1161  0.7426  5.8352  0.8129  22.606  1.6425 24.141  1.6835 -1.535666      2.352062  
1 1 1 8  3  6  o 116.368 1.3290 135.550 3.0927  138.309 4.3961  132.847 4.3516  117.540 1.8701 115.195 1.8888 2.345436       2.657944  
1 1 1 8  3  7  o 95.412  1.1340 91.040  2.1257  91.386  3.3370  90.804  2.7577  95.558  1.7461 95.265  1.4474 0.2930756      2.267945  
1 1 1 8  3  8  o 75.855  1.1406 58.632  1.6263  54.529  2.7800  60.766  2.0051  73.786  1.8838 77.924  1.2866 -4.138039      2.281236  
1 1 1 8  3  9  o 24.564  2.9352 6.3676  1.3398  5.8188  2.2037  6.6894  1.6876  23.412  4.8679 25.716  3.2811 -2.304394      5.870463  
1 1 1 8  3  10 o 29.979  2.3662 9.4301  1.3264  8.5155  2.2631  9.9086  1.6370  28.709  3.9416 31.250  2.6192 -2.541048      4.732470  
1 1 1 8  3  11 o 15.815  3.3245 3.0484  1.2986  0.7308  2.1015  4.4800  1.6517  11.932  5.0623 19.699  4.3107 -7.767201      6.648977  
1 1 1 8  4  0  o 183.830 2.9947 338.777 10.996  337.561 15.651  339.961 15.453  183.500 4.2697 184.160 4.2003 -0.000000      0.000000  
1 1 1 8  4  1  o 177.847 1.6043 316.439 5.7056  317.861 8.1527  315.074 7.9876  178.238 2.2870 177.456 2.2506 0.7816162      3.208677  
1 1 1 8  4  2  o 316.415 3.4773 1003.76 22.003  983.335 31.029  1024.42 31.205  313.171 4.9539 319.659 4.8809 -6.487549      6.954503  
1 1 1 8  4  3  o 159.658 1.7244 255.143 5.5049  252.416 7.6837  258.019 7.8906  158.783 2.4196 160.532 2.4576 -1.749573      3.448812  
1 1 1 8  4  4  o 183.295 1.9672 336.830 7.2117  337.805 10.215  335.862 10.183  183.559 2.7824 183.031 2.7819 0.5286713      3.934500  
1 1 1 8  4  5  o 59.293  0.8446 35.137  0.9997  34.549  1.3676  35.812  1.4650  58.762  1.1637 59.824  1.2244 -1.062218      1.689207  
1 1 1 8  4  6  o 88.822  1.0886 78.930  1.9314  78.513  2.6614  79.395  2.8072  88.576  1.5023 89.069  1.5759 -0.4933014     2.177241  
1 1 1 8  4  7  o 102.157 1.3015 104.417 2.6587  101.854 3.7199  107.095 3.8014  100.875 1.8438 103.438 1.8375 -2.563232      2.603070  
1 1 1 8  4  8  o 85.314  1.1364 72.281  1.8496  74.794  3.1523  70.963  2.2840  86.421  1.8238 84.206  1.3562 2.215393       2.272795  
1 1 1 8  4  9  o 59.301  1.3946 34.417  1.5639  38.106  2.7545  32.663  1.8998  61.546  2.2378 57.057  1.6648 4.488445       2.789137  
1 1 1 8  4  10 o 47.491  1.7109 23.024  1.5601  22.214  2.5725  23.495  1.9620  46.734  2.7523 48.247  2.0333 -1.512737      3.421899  
1 1 1 8  4  11 o 32.726  2.0321 11.261  1.2797  11.530  2.1246  11.108  1.6031  32.793  3.2394 32.659  2.4542 0.1342850      4.064117  
1 1 1 8  5  0  f 124.159 1.9364 154.361 4.7985  156.167 6.9601  152.725 6.6245  124.847 2.7906 123.470 2.6855 -0.000000      0.000000  
1 1 1 8  5  1  o 164.759 1.4831 271.607 4.8866  269.991 6.9504  273.185 6.8715  164.274 2.1155 165.244 2.0792 -0.9701843     2.966226  
1 1 1 8  5  2  o 170.929 1.8700 292.392 6.3928  292.642 9.0154  292.138 9.0662  171.003 2.6360 170.855 2.6532 0.1479645      3.740082  
1 1 1 8  5  3  o 53.524  0.6646 28.657  0.7113  29.079  1.0052  28.233  1.0068  53.919  0.9321 53.129  0.9475 0.7898598      1.329146  
1 1 1 8  5  4  o 87.581  0.9772 76.737  1.7111  73.916  2.4012  79.648  2.4391  85.945  1.3970 89.216  1.3669 -3.271431      1.954485  
1 1 1 8  5  5  o 61.225  0.8413 37.494  1.0298  37.019  1.4364  37.995  1.4773  60.826  1.1807 61.623  1.1987 -0.7960587     1.682544  
1 1 1 8  5  6  o 80.298  1.0683 64.527  1.7155  63.881  2.4311  65.168  2.4211  79.897  1.5214 80.699  1.5001 -0.8020020     2.136547  
1 1 1 8  5  7  o 233.012 2.4459 545.044 11.136  544.615 17.749  545.323 14.300  232.844 3.8115 233.181 3.0662 -0.3366241     4.891733  
1 1 1 8  5  8  o 70.869  1.1690 51.386  1.5766  46.536  2.6065  54.184  1.9799  68.158  1.9121 73.579  1.3454 -5.420311      2.338013  
1 1 1 8  5  9  o 79.596  1.2180 62.107  1.7910  67.424  3.2863  59.860  2.1361  81.912  2.0060 77.280  1.3821 4.631912       2.436024  
1 1 1 8  5  10 o 49.800  1.4927 24.912  1.3718  25.533  2.4863  24.640  1.6448  50.136  2.4796 49.464  1.6626 0.6722679      2.985434  
1 1 1 8  5  11 o 24.765  2.8107 6.7125  1.3451  8.3485  2.0932  5.5618  1.7555  27.505  3.8052 22.025  4.1377 5.480169       5.621378  
1 1 1 8  6  0  o 224.587 3.4611 505.688 15.523  508.442 22.304  503.101 21.619  225.173 4.9579 224.002 4.8307 -0.000000      0.000000  
1 1 1 8  6  1  o 159.548 1.5876 253.603 4.9731  249.142 6.4186  260.303 7.8662  157.808 2.0337 161.288 2.4386 -3.480530      3.175281  
1 1 1 8  6  2  o 140.863 1.5381 198.577 4.3319  205.009 6.1400  192.202 6.1125  143.136 2.1448 138.591 2.2053 4.545212       3.076258  
1 1 1 8  6  3  o 121.006 1.3214 146.393 3.1945  137.017 4.4390  156.465 4.6008  116.990 1.8972 125.022 1.8400 -8.031425      2.642890  
1 1 1 8  6  4  o 35.435  0.7079 12.501  0.4994  10.925  0.6830  14.312  0.7321  33.046  1.0333 37.825  0.9678 -4.779018      1.415751  
1 1 1 8  6  5  o 100.240 1.1474 100.584 2.3001  100.025 3.2693  101.131 3.2367  99.964  1.6352 100.517 1.6100 -0.5521622     2.294817  
1 1 1 8  6  6  o 56.533  1.0962 32.132  1.2302  33.421  1.6621  30.570  1.8295  57.795  1.4379 55.270  1.6550 2.525158       2.192443  
1 1 1 8  6  7  o 54.988  1.2183 30.332  1.3236  29.865  2.0287  30.678  1.7465  54.614  1.8573 55.362  1.5773 -0.7483253     2.436687  
1 1 1 8  6  8  o 61.617  1.2302 37.912  1.5034  38.968  2.2922  37.115  1.9916  62.361  1.8379 60.873  1.6358 1.487823       2.460441  
1 1 1 8  6  9  o 33.226  1.8989 10.794  1.2242  12.501  2.0459  9.8419  1.5279  35.187  2.9072 31.265  2.4435 3.921938       3.797718  
1 1 1 8  6  10 o 32.695  2.3009 12.010  1.2932  8.9545  2.3823  13.286  1.5398  29.189  4.0808 36.200  2.1267 -7.011637      4.601729  
1 1 1 8  6  11 o 33.832  1.9876 12.109  1.2953  12.148  2.1338  12.086  1.6300  33.618  3.1736 34.047  2.3938 -0.4292412     3.975119  
1 1 1 8  7  0  o 147.875 2.2406 219.099 6.6195  220.880 9.3469  217.307 9.3759  148.480 3.1507 147.270 3.1866 -0.000000      0.000000  
1 1 1 8  7  1  o 233.712 2.0906 546.788 9.7717  539.547 13.797  554.074 13.841  232.159 2.9715 235.266 2.9416 -3.107071      4.181296  
1 1 1 8  7  2  o 189.256 2.3511 357.117 7.7653  363.008 15.411  355.112 8.9899  190.186 4.0515 188.327 2.3868 1.859192       4.702296  
1 1 1 8  7  3  o 247.844 2.6769 617.001 13.268  610.441 18.660  623.708 18.870  246.512 3.7848 249.176 3.7864 -2.663879      5.353704  
1 1 1 8  7  4  o 22.607  0.9469 5.1344  0.4152  5.0330  0.6718  5.1971  0.5282  22.424  1.4980 22.791  1.1587 -0.3667946     1.893839  
1 1 1 8  7  5  o 85.973  1.0449 73.955  1.7963  73.405  2.5142  74.528  2.5675  85.647  1.4677 86.299  1.4875 -0.6517792     2.089753  
1 1 1 8  7  6  o 103.683 1.1697 107.544 2.3516  107.694 3.8286  107.454 2.9799  103.733 1.8454 103.634 1.4377 0.9886169E-01  2.339346  
1 1 1 8  7  7  o 88.806  1.1372 78.820  1.9692  79.559  3.1654  78.353  2.5151  89.134  1.7756 88.478  1.4213 0.6563110      2.274433  
1 1 1 8  7  8  o 107.909 1.2744 116.871 2.6915  116.073 4.2630  117.400 3.4707  107.574 1.9814 108.244 1.6032 -0.6697922     2.548762  
1 1 1 8  7  9  o 90.567  1.2283 81.806  2.1816  84.775  3.4696  79.865  2.8055  91.890  1.8879 89.244  1.5718 2.645782       2.456591  
1 1 1 8  7  10 o 17.138  3.6364 3.3500  1.3275  2.4349  2.4160  3.7458  1.5889  15.822  5.8155 18.453  4.3675 -2.630690      7.272898  
1 1 1 8  7  11 o 10.728  3.2980 0.3987  1.2483  0.1928  2.2539  0.4898  1.4992  11.317  5.0126 10.139  4.2874 1.177793       6.596045  
1 1 1 8  8  0  o 203.428 3.0534 414.979 12.410  416.644 17.580  413.325 17.523  203.835 4.3166 203.020 4.3198 -0.000000      0.000000  
1 1 1 8  8  1  o 72.784  0.6682 52.909  0.9717  56.525  1.4010  49.558  1.3487  75.177  0.9318 70.391  0.9580 4.785858       1.336459  
1 1 1 8  8  2  o 82.537  1.1433 68.981  1.7921  65.559  3.0182  70.845  2.2272  80.926  1.8648 84.147  1.3234 -3.220970      2.286650  
1 1 1 8  8  3  o 68.717  0.7971 47.266  1.0947  45.175  1.5486  49.354  1.5477  67.197  1.1523 70.238  1.1017 -3.040375      1.594251  
1 1 1 8  8  4  o 81.165  0.9515 65.724  1.5419  69.345  2.2652  62.599  2.1047  83.241  1.3606 79.089  1.3306 4.151352       1.903094  
1 1 1 8  8  5  o 168.005 1.9059 283.173 6.3966  269.039 9.0843  297.072 9.0084  163.832 2.7724 172.178 2.6160 -8.345871      3.811815  
1 1 1 8  8  6  o 56.964  1.0657 32.905  1.1664  30.831  1.9071  34.144  1.4743  55.506  1.7179 58.422  1.2618 -2.915691      2.131463  
1 1 1 8  8  7  o 34.618  1.5750 11.835  1.0783  13.187  1.6836  10.895  1.4041  36.265  2.3213 32.971  2.1293 3.294434       3.149956  
1 1 1 8  8  8  o 82.427  1.1305 68.580  1.8221  65.539  2.8637  70.649  2.3620  80.862  1.7707 83.991  1.4061 -3.129517      2.261093  
1 1 1 8  8  9  o 49.617  1.4333 24.997  1.3969  23.285  2.1474  26.254  1.8393  48.102  2.2322 51.133  1.7986 -3.031509      2.866596  
1 1 1 8  8  10 o 21.912  3.1575 5.1382  1.1639  5.2873  2.4162  5.0932  1.3281  21.565  5.5660 22.258  2.9833 -0.6929722     6.315092  
1 1 1 8  8  11 o 11.055  3.3290 -0.4463 1.2665  2.6649  2.3311  -1.7493 1.5085  14.770  5.6463 7.3413  3.5282 7.428232       6.657991  
1 1 1 8  9  0  o 92.406  1.2494 86.133  2.1958  87.573  2.7287  83.487  3.6987  93.533  1.4595 91.279  2.0283 -0.000000      0.000000  
1 1 1 8  9  1  o 232.902 2.5764 544.564 12.001  546.812 16.969  542.314 16.975  233.385 3.6354 232.419 3.6518 0.9661255      5.152868  
1 1 1 8  9  2  o 181.355 2.3785 328.112 8.1719  336.216 14.099  324.013 10.028  182.929 3.8536 179.781 2.7890 3.148468       4.756977  
1 1 1 8  9  3  o 176.608 2.3792 317.314 7.9201  325.891 9.7687  300.860 13.530  180.270 2.7094 172.945 3.9116 7.325165       4.758341  
1 1 1 8  9  4  o 198.612 2.2614 396.449 8.9740  381.757 12.802  410.642 12.583  194.969 3.2832 202.255 3.1106 -7.285553      4.522768  
1 1 1 8  9  5  o 214.827 2.4449 463.414 10.497  441.184 14.808  485.862 14.881  209.630 3.5320 220.024 3.3816 -10.39467      4.889816  
1 1 1 8  9  6  o 155.105 1.6416 242.034 4.9615  235.758 7.9171  246.094 6.3668  153.417 2.5802 156.794 2.0303 -3.376266      3.283268  
1 1 1 8  9  7  o 81.438  1.0651 67.240  1.6872  62.563  2.6694  70.351  2.1773  79.038  1.6887 83.839  1.2985 -4.801132      2.130188  
1 1 1 8  9  8  f 94.544  1.1708 89.167  2.1681  91.373  3.4530  87.732  2.7856  95.489  1.8080 93.599  1.4881 1.889832       2.341659  
1 1 1 8  9  9  o 16.856  2.8731 3.0799  1.2296  -0.6158 1.9448  5.5412  1.5871  10.411  4.6283 23.302  3.4055 -12.89088      5.746213  
1 1 1 8  9  10 o 27.990  2.2746 8.1284  1.2578  8.2267  1.9383  8.0568  1.6532  28.055  3.4544 27.925  2.9601 0.1302929      4.549177  
1 1 1 8  9  11 o 10.185  3.1948 -0.2575 1.2286  1.4429  2.1662  -1.0639 1.4917  12.493  5.2110 7.8773  3.6977 4.615408       6.389649  
1 1 1 8  10 0  o 19.855  0.8789 4.0259  0.3169  4.0828  0.3804  3.8970  0.5726  20.138  0.9490 19.571  1.4797 -0.000000      0.000000  
1 1 1 8  10 1  o 67.849  0.7181 46.311  0.9477  47.207  1.2131  44.908  1.5181  68.698  0.8829 67.000  1.1329 1.698746       1.436297  
1 1 1 8  10 2  o 123.706 1.6425 152.916 3.8842  154.702 6.5553  151.950 4.8217  124.227 2.6385 123.185 1.9571 1.041786       3.285072  
1 1 1 8  10 3  o 88.547  1.1775 77.487  1.9907  75.215  2.4543  81.855  3.4032  86.690  1.4156 90.405  1.8822 -3.715790      2.355086  
1 1 1 8  10 4  o 116.330 1.3925 135.431 3.2337  134.383 4.4317  136.624 4.7291  115.853 1.9126 116.806 2.0243 -0.9532700     2.784959  
1 1 1 8  10 5  o 76.959  1.0069 59.794  1.4766  57.476  2.4766  61.072  1.8393  75.785  1.6340 78.133  1.1770 -2.348495      2.013790  
1 1 1 8  10 6  o 101.463 1.1374 102.645 2.2613  104.902 3.5948  101.166 2.9090  102.376 1.7557 100.551 1.4465 1.824669       2.274851  
1 1 1 8  10 7  o 105.475 1.2431 112.463 2.5348  107.131 4.1028  115.754 3.2236  103.414 1.9837 107.536 1.4989 -4.121338      2.486253  
1 1 1 8  10 8  o 54.321  1.2691 29.748  1.3397  28.861  2.1506  30.310  1.7126  53.639  2.0047 55.004  1.5568 -1.364033      2.538193  
1 1 1 8  10 9  o 34.616  1.9652 11.953  1.3114  13.014  2.2044  11.371  1.6315  35.718  3.0859 33.513  2.4342 2.205311       3.930365  
1 1 1 8  10 10 o 33.267  1.8864 11.238  1.2325  12.363  1.9710  10.515  1.5794  34.539  2.8533 31.995  2.4683 2.543772       3.772742  
1 1 1 8  10 11 o 12.263  3.7886 1.0695  1.5315  1.3938  3.2761  0.9788  1.7325  13.405  5.9819 11.121  4.6508 2.284044       7.577116  
1 1 1 8  11 0  o 18.129  1.0462 3.5080  0.3519  3.9405  0.4488  2.8179  0.5669  19.750  1.1442 16.509  1.7520 -0.000000      0.000000  
1 1 1 8  11 1  o 15.442  0.8803 2.2643  0.2344  2.1555  0.2672  2.6281  0.4885  14.679  0.9100 16.205  1.5072 -1.525367      1.760620  
1 1 1 8  11 2  o 158.300 2.0986 251.947 6.2961  250.059 10.769  252.927 7.7607  157.757 3.4131 158.843 2.4429 -1.086273      4.197257  
1 1 1 8  11 3  o 141.152 1.8925 198.790 5.1821  195.671 6.5488  204.014 8.4758  139.727 2.3434 142.578 2.9723 -2.851425      3.785019  
1 1 1 8  11 4  o 68.701  0.9939 47.223  1.3655  46.503  1.9225  47.956  1.9398  68.173  1.4100 69.230  1.4010 -1.057175      1.987711  
1 1 1 8  11 5  o 73.234  0.9716 53.855  1.3819  52.815  2.2290  54.504  1.7612  72.653  1.5340 73.814  1.1930 -1.161095      1.943283  
1 1 1 8  11 6  o 137.971 1.4586 190.620 3.9184  190.974 6.3114  190.398 4.9983  138.048 2.2859 137.893 1.8124 0.1546021      2.917232  
1 1 1 8  11 7  o 31.392  1.8831 10.555  1.0838  8.0265  1.8196  11.946  1.3492  28.256  3.2199 34.529  1.9538 -6.272867      3.766289  
1 1 1 8  11 8  o 17.137  3.5632 2.8297  1.2799  4.1974  2.1418  2.0700  1.5963  19.807  5.3008 14.467  4.7632 5.339567       7.126437  
1 1 1 8  11 9  o 28.560  2.1957 7.9742  1.2276  10.461  1.9825  6.4274  1.5635  32.022  3.0955 25.097  3.1148 6.925158       4.391395  
1 1 1 8  11 10 o 19.837  3.1086 5.1285  1.1971  2.4131  2.1474  6.3529  1.4420  15.021  5.4864 24.653  2.9246 -9.631689      6.217257  
1 1 1 8  12 0  o 228.778 3.0645 522.912 13.677  512.314 17.454  539.773 22.015  225.903 3.8657 231.654 4.7562 -0.000000      0.000000  
1 1 1 8  12 1  o 73.056  0.8138 53.576  1.1483  54.081  1.4504  52.726  1.8795  73.525  0.9863 72.587  1.2946 0.9375610      1.627547  
1 1 1 8  12 2  o 46.241  0.7914 21.099  0.7256  23.631  1.1201  19.268  0.9523  48.598  1.1524 43.884  1.0851 4.713627       1.582862  
1 1 1 8  12 3  o 110.207 1.5338 122.583 3.2426  125.073 4.0705  118.261 5.3639  111.775 1.8209 108.638 2.4687 3.136185       3.067586  
1 1 1 8  12 4  o 212.116 2.4660 452.426 10.429  463.016 14.301  440.396 15.242  214.807 3.3289 209.424 3.6390 5.383057       4.931918  
1 1 1 8  12 5  o 119.006 1.3234 142.831 3.0746  136.556 4.8549  147.033 3.9729  116.795 2.0784 121.217 1.6387 -4.422058      2.646716  
1 1 1 8  12 6  o 19.210  2.4476 3.5415  0.8642  4.4862  1.5682  3.1294  1.0357  20.767  3.9189 17.652  2.9335 3.114792       4.895194  
1 1 1 8  12 7  o 75.630  1.0989 56.729  1.6208  59.860  2.6298  54.811  2.0582  77.281  1.7014 73.978  1.3911 3.303078       2.197737  
1 1 1 8  12 8  o 63.318  1.2162 40.748  1.4840  38.190  2.4086  42.313  1.8841  61.665  1.9529 64.971  1.4500 -3.305767      2.432351  
1 1 1 8  12 9  o 26.998  2.3862 7.3801  1.2719  8.3417  2.0021  6.7294  1.6470  28.410  3.5237 25.586  3.2185 2.823999       4.772313  
1 1 1 8  12 10 o 10.493  3.1192 0.5128  1.1274  -0.5124 1.9083  1.0626  1.3974  9.8724  4.4781 11.114  4.3432 -1.241340      6.238349  
1 1 1 8  13 0  o 66.498  0.9698 44.307  1.2709  44.372  1.6661  44.216  1.9654  66.566  1.2525 66.430  1.4810 -0.000000      0.000000  
1 1 1 8  13 1  o 65.774  0.8593 43.326  1.1293  41.632  1.6077  44.975  1.5867  64.503  1.2462 67.044  1.1833 -2.541557      1.718532  
1 1 1 8  13 2  o 73.717  1.0985 55.102  1.5434  51.971  2.5742  56.859  1.9284  72.051  1.7864 75.384  1.2791 -3.332756      2.197059  
1 1 1 8  13 3  o 163.531 1.9215 268.129 6.2822  273.755 8.8342  262.373 8.9356  165.273 2.6726 161.789 2.7615 3.484283       3.842993  
1 1 1 8  13 4  o 237.065 2.7793 563.904 13.141  561.185 17.905  567.078 19.346  236.478 3.7857 237.652 4.0702 -1.173615      5.558617  
1 1 1 8  13 5  o 34.986  1.6089 12.308  0.9075  12.177  2.0025  12.342  1.0181  34.852  2.8728 35.121  1.4494 -0.2681885     3.217738  
1 1 1 8  13 6  o 144.955 1.5526 210.093 4.3703  212.805 7.1083  208.445 5.5413  145.665 2.4399 144.245 1.9208 1.419525       3.105281  
1 1 1 8  13 7  o 78.555  1.2792 61.274  2.0001  68.141  3.0104  55.846  2.6762  82.458  1.8254 74.652  1.7925 7.806160       2.558347  
1 1 1 8  13 8  o 36.436  1.7360 12.854  1.2259  15.512  2.0650  11.408  1.5234  39.209  2.6333 33.663  2.2627 5.545525       3.471905  
1 1 1 8  13 9  f 27.328  2.7394 7.3010  1.3519  9.0903  2.6429  6.6670  1.5732  29.218  4.5227 25.438  3.0923 3.780195       5.478787  
1 1 1 8  13 10 o 15.263  3.3394 2.6537  1.1703  3.9813  1.7563  1.5936  1.5695  18.103  4.7799 12.423  4.6647 5.679266       6.678827  
1 1 1 8  14 0  o 82.760  1.2384 68.255  1.9586  67.390  2.4298  69.859  3.3093  82.036  1.4820 83.483  1.9845 -0.000000      0.000000  
1 1 1 8  14 1  o 42.679  0.8561 18.085  0.7202  17.452  0.9347  19.012  1.1300  41.767  1.1189 43.591  1.2962 -1.823822      1.712299  
1 1 1 8  14 2  o 122.662 1.6761 150.159 3.9972  153.079 6.4905  148.375 5.0735  123.595 2.6257 121.728 2.0839 1.866478       3.352194  
1 1 1 8  14 3  o 141.378 1.6762 200.052 4.7336  197.421 6.5132  202.997 6.8913  140.398 2.3195 142.358 2.4204 -1.959351      3.352417  
1 1 1 8  14 4  o 130.170 1.5496 169.729 4.0266  171.180 5.5398  168.105 5.8629  130.765 2.1182 129.575 2.2624 1.189819       3.099240  
1 1 1 8  14 5  o 95.253  1.2840 90.947  2.4437  87.841  3.4897  93.936  3.4231  93.652  1.8631 96.854  1.7672 -3.201752      2.567909  
1 1 1 8  14 6  o 42.575  2.0050 17.859  1.4543  18.838  3.0172  17.563  1.6599  43.280  3.4857 41.869  1.9822 1.410282       4.009919  
1 1 1 8  14 7  o 31.470  2.0302 10.557  1.1624  8.4593  2.0135  11.606  1.4237  28.936  3.4793 34.004  2.0934 -5.068560      4.060488  
1 1 1 8  14 8  o 85.857  1.2024 74.170  1.9642  74.083  3.3366  74.216  2.4299  85.741  1.9457 85.974  1.4132 -0.2327194     2.404768  
1 1 1 8  14 9  o 25.134  3.5678 6.8216  1.3928  7.3689  3.2372  6.6973  1.5429  24.822  6.4596 25.447  3.0316 -0.6250801     7.135605  
1 1 1 8  14 10 o 16.329  3.4700 3.8231  1.3280  0.7018  3.0693  4.5420  1.4730  12.877  5.7670 19.781  3.8608 -6.904556      6.940027  
1 1 1 8  15 0  o 58.310  1.0618 34.219  1.1587  34.485  1.4140  33.676  2.0213  58.681  1.2060 57.939  1.7479 -0.000000      0.000000  
1 1 1 8  15 1  o 50.319  0.8950 24.957  0.8516  26.475  1.4870  24.216  1.0388  51.437  1.4454 49.201  1.0557 2.236286       1.789914  
1 1 1 8  15 2  o 78.470  1.1672 61.481  1.7859  62.261  2.8728  60.990  2.2800  78.868  1.8213 78.072  1.4602 0.7961044      2.334353  
1 1 1 8  15 3  o 211.160 2.5183 447.234 10.635  448.008 14.998  446.451 15.083  211.346 3.5481 210.974 3.5746 0.3722229      5.036530  
1 1 1 8  15 4  o 233.884 3.2592 557.208 14.377  571.409 17.738  530.015 24.545  238.542 3.7180 229.226 5.3540 9.316223       6.518324  
1 1 1 8  15 5  o 54.283  1.1898 29.507  1.2882  26.695  1.7991  32.466  1.8454  51.626  1.7424 56.940  1.6205 -5.313759      2.379507  
1 1 1 8  15 6  o 35.354  1.6737 12.576  0.9412  12.517  2.1163  12.591  1.0508  35.255  3.0015 35.453  1.4820 -0.1978836     3.347396  
1 1 1 8  15 7  f 30.426  2.2436 10.237  1.0950  7.8963  2.2639  10.952  1.2511  27.828  4.0678 33.024  1.8943 -5.195848      4.487233  
1 1 1 8  15 8  o 61.956  1.1925 38.219  1.3947  39.811  2.4327  37.440  1.7022  62.848  1.9353 61.064  1.3938 1.784683       2.384987  
1 1 1 8  15 9  o 16.467  3.1067 3.2892  1.0205  2.0794  1.9644  3.7364  1.1944  14.326  5.2460 18.608  3.3297 -4.281564      6.213473  
1 1 1 8  15 10 o 8.2164  2.8364 -2.3813 1.3968  -2.8279 2.5123  -2.1814 1.6804  9.0106  4.3825 7.4222  3.6019 1.588353       5.672709  
1 1 1 8  16 0  o 88.118  1.3049 77.486  2.2085  76.709  2.7591  78.871  3.6846  87.526  1.5773 88.711  2.0793 -0.000000      0.000000  
1 1 1 8  16 1  o 133.609 1.4850 177.872 3.9365  185.145 6.0072  172.399 5.2114  135.984 2.2088 131.235 1.9855 4.748642       2.970038  
1 1 1 8  16 2  o 194.087 2.7353 376.986 10.292  382.296 16.814  373.804 13.014  195.094 4.3093 193.080 3.3702 2.014374       5.470651  
1 1 1 8  16 3  o 47.678  1.1335 22.788  1.0788  21.378  1.5364  24.159  1.5151  46.219  1.6621 49.136  1.5417 -2.917404      2.267027  
1 1 1 8  16 4  o 45.577  1.3400 20.621  1.2023  19.812  1.5541  21.827  1.8973  44.479  1.7470 46.675  2.0325 -2.195930      2.680090  
1 1 1 8  16 5  o 94.759  2.1059 90.128  3.9855  83.917  5.5835  96.580  5.6908  91.422  3.0537 98.097  2.9006 -6.674782      4.211709  
1 1 1 8  16 6  o 109.727 2.0222 125.419 4.1275  108.372 7.0376  134.357 5.0960  103.721 3.3926 115.733 2.2016 -12.01241      4.044325  
1 1 1 8  16 7  o 44.543  1.5867 21.079  1.1525  18.026  2.4057  21.989  1.3130  42.249  2.8470 46.837  1.4017 -4.587406      3.173349  
1 1 1 8  16 8  o 14.188  3.1221 2.1839  0.9728  1.6593  1.6785  2.4492  1.1938  13.355  4.8532 15.022  3.9288 -1.667279      6.244160  
1 1 1 8  16 9  o 8.5817  2.8124 -0.9503 0.9765  0.0317  1.9271  -1.2895 1.1327  10.608  4.6749 6.5558  3.1280 4.051797       5.624808  
1 1 1 8  17 0  o 30.829  1.6325 9.5867  1.0006  9.5867  1.0006  9.5867  1.0006  30.829  1.6325 30.829  1.6325 -0.000000      0.000000  
1 1 1 8  17 1  o 37.863  1.0888 14.349  0.8176  14.305  1.2378  14.384  1.0890  37.810  1.6368 37.916  1.4361 -0.1062851     2.177516  
1 1 1 8  17 2  o 58.497  1.3205 34.335  1.3993  34.055  2.6015  34.449  1.6598  58.318  2.2304 58.677  1.4144 -0.3593826     2.641065  
1 1 1 8  17 3  o 64.600  1.0396 41.743  1.3409  41.319  1.8395  42.222  1.9588  64.253  1.4314 64.948  1.5080 -0.6950912     2.079189  
1 1 1 8  17 4  f 136.577 1.9473 189.068 5.0396  193.133 6.2398  181.441 8.5467  138.796 2.2478 134.359 3.1806 4.437210       3.894691  
1 1 1 8  17 5  o 39.794  1.6931 16.084  1.3320  17.670  1.8153  14.234  1.9606  41.960  2.1631 37.629  2.6052 4.330746       3.386165  
1 1 1 8  17 6  o 15.516  3.7628 2.2204  1.3970  2.8362  2.1826  1.7930  1.8182  16.857  5.5696 14.175  5.0610 2.682372       7.525591  
1 1 1 8  17 7  o 15.881  3.3771 1.8287  1.0811  4.7549  2.2350  0.9350  1.2352  20.812  5.3428 10.950  4.1322 9.862517       6.754278  
1 1 1 8  17 8  o 34.506  1.7300 11.841  1.0742  12.831  2.0572  11.471  1.2596  35.335  2.9110 33.677  1.8701 1.658096       3.459924  
1 1 1 8  17 9  o 9.7583  3.1692 -0.4349 1.1419  -0.0812 2.5194  -0.5264 1.2811  11.535  5.1934 7.9811  3.6337 3.554427       6.338395  
1 1 1 8  18 0  o 7.4271  4.1047 0.7731  0.8761  0.7731  0.8761  0.7731  0.8761  7.4271  4.1047 7.4271  4.1047 -0.000000      0.000000  
1 1 1 8  18 1  o 95.852  1.5388 93.511  2.5470  89.072  5.0522  95.024  2.9492  94.262  2.6799 97.442  1.5133 -3.179985      3.077608  
1 1 1 8  18 2  o 82.519  1.3954 67.581  2.1708  70.089  3.7942  66.360  2.6468  83.624  2.2686 81.415  1.6255 2.209671       2.790841  
1 1 1 8  18 3  o 42.055  1.3315 17.708  1.1167  17.576  1.5201  17.862  1.6460  41.888  1.8145 42.222  1.9493 -0.3336639     2.663095  
1 1 1 8  18 4  o 63.107  1.3985 39.946  1.7147  40.071  2.1822  39.744  2.7724  63.252  1.7250 62.962  2.2016 0.2897873      2.796928  
1 1 1 8  18 5  o 165.527 2.0518 276.241 6.7673  286.438 9.2889  264.708 9.8794  168.837 2.7508 162.218 3.0451 6.618423       4.103620  
1 1 1 8  18 6  o 61.710  1.6221 38.309  1.9616  38.318  2.5330  38.295  3.1004  61.756  2.0508 61.665  2.5139 0.9086990E-01  3.244273  
1 1 1 8  18 7  o 38.967  1.7633 15.614  1.3407  14.241  2.0869  16.579  1.7495  37.422  2.7883 40.512  2.1592 -3.090351      3.526603  
1 1 1 8  18 8  o 50.971  1.3014 25.758  1.2479  28.215  2.2144  24.614  1.5106  52.591  2.1053 49.351  1.5304 3.240307       2.602817  
1 1 1 8  18 9  o 27.049  2.5561 7.3790  1.1192  9.9356  2.5822  6.7876  1.2420  28.787  4.4850 25.310  2.4534 3.476442       5.112180  
1 1 1 8  19 0  o 13.551  4.0065 2.2629  0.9429  2.2629  0.9429  2.2629  0.9429  13.551  4.0065 13.551  4.0065 -0.000000      0.000000  
1 1 1 8  19 1  o 19.561  2.6201 3.7382  0.8269  4.2774  1.8318  3.6002  0.9267  20.177  4.6344 18.945  2.4458 1.231285       5.240191  
1 1 1 8  19 2  o 64.564  1.5278 0.0000  0.0000  ?       ?       41.734  1.9729  ?       ?      64.564  1.5278 ?              ?         
1 1 1 8  19 3  o 90.251  1.3340 81.619  2.4061  77.830  3.3967  85.435  3.4087  88.144  1.9268 92.357  1.8454 -4.212845      2.667969  
1 1 1 8  19 4  o 14.611  3.4881 1.1157  1.4538  -1.3362 1.9837  3.9604  2.1367  9.8256  4.4877 19.397  5.3411 -9.571833      6.976196  
1 1 1 8  19 5  o 11.656  3.3406 0.4770  1.2537  -0.4263 1.8178  1.2963  1.7314  10.339  4.5491 12.973  4.8932 -2.633973      6.681202  
1 1 1 8  19 6  o 30.725  2.2484 9.5618  1.3762  10.313  2.0619  8.9586  1.8480  31.795  3.2426 29.656  3.1157 2.138332       4.496847  
1 1 1 8  19 7  o 12.392  3.3292 0.6915  1.3326  -1.6452 1.9996  2.5587  1.7874  9.3099  4.3508 15.473  5.0403 -6.163526      6.658393  
1 1 1 8  19 8  o 30.349  1.9025 9.3520  1.0258  10.350  2.0073  8.9991  1.1934  31.101  3.2271 29.597  2.0161 1.504395       3.805088  
1 1 1 8  20 0  o 26.671  2.0642 7.2472  1.0881  7.2472  1.0881  7.2472  1.0881  26.671  2.0642 26.671  2.0642 -0.000000      0.000000  
1 1 1 8  20 1  o 73.596  2.3967 55.918  3.2743  50.288  5.6734  58.730  4.0095  70.670  4.0140 76.522  2.6198 -5.852806      4.793306  
1 1 1 8  20 2  o 120.675 1.7858 0.0000  0.0000  ?       ?       145.888 4.3101  ?       ?      120.675 1.7858 ?              ?         
1 1 1 8  20 3  f 23.506  3.1279 6.0629  1.3318  4.7493  2.2911  6.7333  1.6367  21.160  5.3959 25.852  3.1655 -4.691849      6.255882  
1 1 1 8  20 4  o 71.333  1.5648 50.909  2.0973  51.702  3.6703  50.525  2.5556  71.691  2.5598 70.976  1.8003 0.7143784      3.129526  
1 1 1 8  20 5  o 51.904  1.8778 26.976  1.8333  26.614  2.2335  27.722  3.2096  51.446  2.1707 52.362  3.0648 -0.9157867     3.755664  
1 1 1 8  20 6  o 63.642  1.4799 40.947  1.8797  39.694  2.7228  42.086  2.5980  62.689  2.1717 64.596  2.0110 -1.907089      2.959809  
1 1 1 8  20 7  o 27.981  2.3941 7.7627  1.3019  10.302  2.1741  6.3430  1.6256  31.326  3.4702 24.637  3.2992 6.689125       4.788165  
1 1 1 8  20 8  o 13.789  3.8955 1.9922  1.5132  1.1185  3.2167  2.2405  1.7148  13.713  6.0422 13.865  4.9186 -0.1519680     7.791075  
1 1 1 8  21 0  o 8.1724  4.5979 0.9172  1.1263  0.9172  1.1263  0.9172  1.1263  8.1724  4.5979 8.1724  4.5979 -0.000000      0.000000  
1 1 1 8  21 1  o 7.4755  2.3783 -0.5424 0.7512  -0.1904 0.9818  -1.0396 1.1668  7.7348  3.3736 7.2162  3.3534 0.5185375      4.756686  
1 1 1 8  21 2  o 70.087  1.4502 0.0000  0.0000  ?       ?       49.191  2.0328  ?       ?      70.087  1.4502 ?              ?         
1 1 1 8  21 3  o 43.560  2.0337 19.097  1.5946  19.141  3.0007  19.080  1.8823  43.527  3.4470 43.593  2.1590 -0.6632996E-01 4.067303  
1 1 1 8  21 4  o 42.356  1.9633 17.645  1.6105  19.864  2.6937  16.411  2.0091  44.341  3.0375 40.370  2.4883 3.970383       3.926609  
1 1 1 8  21 5  f 35.730  2.7757 13.124  1.9622  10.696  2.6846  15.909  2.8752  32.121  4.1789 39.339  3.6544 -7.218159      5.551379  
1 1 1 8  21 6  o 18.918  3.8670 4.1162  1.5170  3.4035  2.6789  4.4526  1.8405  17.789  6.1633 20.048  4.6722 -2.259254      7.734094  
1 1 1 8  21 7  o 12.529  3.8226 0.7618  1.5701  -0.1288 3.3022  1.0220  1.7847  13.182  5.9396 11.875  4.8136 1.306885       7.645206  
1 1 1 8  21 8  f 18.504  3.0272 5.3092  0.8914  1.9494  2.6446  5.7399  0.9469  13.540  5.7084 23.467  2.0174 -9.927228      6.054394  
1 1 1 8  22 0  o 120.764 2.0737 146.178 5.0052  146.178 5.0052  146.178 5.0052  120.764 2.0737 120.764 2.0737 -0.000000      0.000000  
1 1 1 8  22 1  o 41.155  1.1641 16.884  0.9531  16.178  1.2734  17.784  1.4372  40.184  1.5845 42.125  1.7058 -1.940620      2.328183  
1 1 1 8  22 2  o 68.227  1.3737 0.0000  0.0000  ?       ?       46.651  1.8745  ?       ?      68.227  1.3737 ?              ?         
1 1 1 8  22 3  o 54.506  1.6654 26.609  1.5822  36.865  3.3504  23.665  1.7950  60.457  2.7709 48.554  1.8484 11.90338       3.330805  
1 1 1 8  22 4  f 33.087  2.2881 11.678  1.3949  9.7353  2.3864  12.687  1.7191  30.756  3.8796 35.417  2.4269 -4.660679      4.576132  
1 1 1 8  22 5  o 12.369  3.7561 0.1612  1.6679  -0.2851 2.5333  0.5028  2.2160  12.242  5.3784 12.496  5.2447 -0.2542658     7.512263  
1 1 1 8  22 6  o 16.698  4.2540 2.8270  1.6887  3.6956  3.1424  2.4743  2.0024  18.167  6.6367 15.229  5.3236 2.938029       8.507993  
1 1 1 8  22 7  o 15.466  3.8168 2.9252  1.3934  2.5235  2.6764  3.0745  1.6320  15.006  5.9677 15.926  4.7602 -0.9204884     7.633698  
1 1 1 8  23 0  o 97.596  1.8286 95.535  3.5665  95.535  3.5665  95.535  3.5665  97.596  1.8286 97.596  1.8286 -0.000000      0.000000  
1 1 1 8  23 1  o 69.250  1.0400 48.179  1.4371  45.618  2.0637  50.590  2.0024  67.452  1.5298 71.047  1.4092 -3.595100      2.079947  
1 1 1 8  23 2  f 71.448  1.4503 0.0000  0.0000  ?       ?       51.176  2.0725  ?       ?      71.448  1.4503 ?              ?         
1 1 1 8  23 3  o 38.284  1.9345 14.990  1.3840  14.540  2.4159  15.210  1.6885  37.750  3.1998 38.818  2.1749 -1.068520      3.868971  
1 1 1 8  23 4  o 23.738  3.1652 6.5897  1.3601  4.2831  2.2775  7.8684  1.6957  19.715  5.5449 27.761  3.0542 -8.046268      6.330427  
1 1 1 8  23 5  o 35.070  2.8764 12.680  1.9932  15.047  3.1259  11.057  2.5875  37.733  4.1422 32.407  3.9922 5.325191       5.752861  
1 1 1 8  23 6  o 14.030  3.7144 1.6504  1.3437  3.5399  2.4320  0.8202  1.6121  16.954  5.8726 11.107  4.5497 5.846167       7.428800  
1 1 1 8  23 7  o 24.419  3.8155 8.0319  1.5937  7.5008  3.3252  8.1902  1.8158  21.741  6.8561 27.097  3.3505 -5.355844      7.631029  
1 1 1 8  24 0  o 40.971  1.8297 16.936  1.4929  16.936  1.4929  16.936  1.4929  40.971  1.8297 40.971  1.8297 -0.000000      0.000000  
1 1 1 8  24 1  o 32.159  1.8568 0.0000  0.0000  ?       ?       10.411  1.1942  ?       ?      32.159  1.8568 ?              ?         
1 1 1 8  24 2  o 24.018  3.0926 7.0830  1.1256  4.5473  2.4393  7.7690  1.2687  20.316  5.7464 27.720  2.2884 -7.404585      6.185285  
1 1 1 8  24 3  o 58.987  1.4939 34.662  1.4876  36.107  3.1139  34.235  1.6934  59.609  2.6119 58.365  1.4507 1.244019       2.987719  
1 1 1 8  24 4  o 19.893  3.3797 5.1409  1.2820  2.0418  2.7105  6.0340  1.4550  15.562  6.0556 24.224  3.0031 -8.661902      6.759417  
1 1 1 8  24 5  o 13.421  3.7912 1.1834  1.5453  2.5521  2.4334  0.2585  2.0003  15.565  5.8155 11.277  4.8655 4.288357       7.582431  
1 1 1 8  24 6  o 34.034  2.6787 12.954  1.8217  12.540  2.5131  13.413  2.6446  33.496  3.7514 34.572  3.8247 -1.075596      5.357351  
1 1 1 8  25 0  o 51.468  1.5924 26.639  1.6357  26.639  1.6357  26.639  1.6357  51.468  1.5924 51.468  1.5924 -0.000000      0.000000  
1 1 1 8  25 1  o 12.365  2.9400 1.4792  0.8550  1.7899  1.3047  1.2453  1.1320  13.242  4.3062 11.489  4.0039 1.752654       5.880056  
1 1 1 8  25 2  o 12.594  3.4762 0.9750  1.0737  1.9885  2.3292  0.7015  1.2099  14.943  5.6640 10.245  4.0319 4.698812       6.952487  
1 1 1 8  25 3  o 34.715  1.9289 12.540  1.1413  11.952  2.2971  12.733  1.3151  33.944  3.3836 35.485  1.8531 -1.540783      3.857807  
1 1 1 8  25 4  o 36.841  2.2693 14.558  1.4459  13.544  2.8156  14.921  1.6850  35.495  3.9662 38.186  2.2063 -2.691673      4.538600  
1 1 1 8  25 5  o 8.7387  2.9577 -1.8921 1.3672  -1.8288 2.3851  -1.9231 1.6686  9.7175  4.5954 7.7600  3.7248 1.957505       5.915381  
1 1 1 8  25 6  o 12.035  3.6334 0.9460  1.5568  2.2511  2.3903  -0.0154 2.0516  13.736  5.5695 10.334  4.6676 3.401536       7.266791  
1 1 1 8  26 0  o 15.936  4.8101 3.2145  1.3345  3.2145  1.3345  3.2145  1.3345  15.936  4.8101 15.936  4.8101 -0.000000      0.000000  
1 1 1 8  26 1  o 48.221  1.1561 23.595  1.0910  22.775  1.7145  24.153  1.4142  47.467  1.8060 48.976  1.4438 -1.509602      2.312158  
1 1 1 8  26 2  o 14.085  3.4851 1.9252  1.0559  2.2372  2.2881  1.8408  1.1902  15.089  5.6389 13.082  4.0971 2.006130       6.970175  
1 1 1 8  26 3  o 15.189  3.3964 2.5265  1.0607  2.6722  2.1212  2.4779  1.2248  15.515  5.4737 14.862  4.0225 0.6529818      6.792793  
1 1 1 8  26 4  o 23.790  3.3174 7.7145  1.2652  4.7678  2.6536  8.5815  1.4394  18.946  6.1402 28.633  2.5134 -9.687799      6.634746  
1 1 1 8  26 5  o 15.826  3.4865 3.4788  1.3700  1.3420  2.4010  4.5103  1.6682  12.554  5.3713 19.097  4.4467 -6.542465      6.973081  
1 1 1 8  27 0  o 20.008  3.4437 4.4035  1.2665  4.4035  1.2665  4.4035  1.2665  20.008  3.4437 20.008  3.4437 -0.000000      0.000000  
1 1 1 8  27 1  o 30.218  1.6213 9.6472  0.9518  7.7595  1.4237  11.173  1.2799  27.350  2.6027 33.087  1.9342 -5.736448      3.242646  
1 1 1 8  27 2  o 37.852  1.8317 14.927  1.1269  15.056  2.4473  14.892  1.2694  37.469  3.2657 38.234  1.6601 -0.7649345     3.663399  
1 1 1 8  27 3  o 12.414  3.3578 1.2040  1.0424  2.6557  2.0850  0.7202  1.2036  14.924  5.4105 9.9029  3.9781 5.021325       6.715611  
1 1 1 8  27 4  o 28.335  2.3983 8.7723  1.2950  9.6648  2.2250  8.3151  1.5925  28.981  3.8388 27.689  2.8758 1.292139       4.796516  
1 1 1 8  28 0  o 7.0833  4.4400 0.4745  1.2694  0.4745  1.2694  0.4745  1.2694  7.0833  4.4400 7.0833  4.4400 -0.000000      0.000000  
1 1 1 8  28 1  o 10.612  2.8334 0.9759  0.8854  -0.0108 1.3693  1.6850  1.1607  8.9880  3.9515 12.237  4.0617 -3.248697      5.666708  
1 1 1 8  28 2  o 8.8112  2.9083 -0.6801 1.0583  -0.6356 2.2205  -0.6931 1.2038  10.199  4.6956 7.4235  3.4329 2.775318       5.816670  
1 1 1 8  28 3  o 15.216  3.4017 2.5869  1.0397  4.1038  2.0815  2.0825  1.2002  17.307  5.4179 13.126  4.1150 4.180551       6.803391  
1 1 1 8  29 0  o 38.060  1.8183 14.835  1.3773  14.835  1.3773  14.835  1.3773  38.060  1.8183 38.060  1.8183 -0.000000      0.000000  
1 1 1 8  29 1  o 33.786  1.3233 11.901  0.8780  11.496  1.3630  12.189  1.1478  33.167  2.0548 34.405  1.6681 -1.237934      2.646695  
1 1 1 9  1  0  o 132.456 2.9912 175.792 7.9152  175.792 7.9152  175.792 7.9152  132.456 2.9912 132.456 2.9912 -0.000000      0.000000  
1 1 1 9  1  1  o 26.294  0.5023 6.9120  0.2636  6.8825  0.3606  6.9458  0.3861  26.234  0.6873 26.354  0.7326 -0.1201420     1.004554  
1 1 1 9  1  2  o 283.934 3.0635 807.746 17.396  819.640 24.701  796.042 24.503  286.009 4.3182 281.858 4.3467 4.151031       6.127068  
1 1 1 9  1  3  f 130.937 1.4233 171.541 3.7247  162.827 5.2181  180.593 5.3184  127.546 2.0456 134.328 1.9796 -6.781868      2.846621  
1 1 1 9  1  4  o 133.211 1.4292 177.742 3.8063  182.736 5.3759  172.722 5.3901  135.090 1.9897 131.331 2.0521 3.758896       2.858349  
1 1 1 9  1  5  o 72.889  0.8251 53.321  1.1866  52.137  1.8238  54.190  1.5626  72.182  1.2633 73.597  1.0616 -1.414490      1.650167  
1 1 1 9  1  6  o 92.511  1.0129 85.458  1.8426  86.613  2.8915  84.669  2.3909  93.030  1.5541 91.991  1.2995 1.039032       2.025822  
1 1 1 9  1  7  o 115.789 1.2826 135.034 2.9126  129.753 4.5447  138.714 3.7942  113.845 1.9960 117.734 1.6113 -3.888924      2.565237  
1 1 1 9  1  8  f 118.587 1.3961 141.088 3.2609  139.572 5.0582  142.167 4.2656  118.023 2.1429 119.151 1.7900 -1.127777      2.792130  
1 1 1 9  1  9  o 50.510  1.6466 25.335  1.5475  26.622  2.7810  24.758  1.8626  51.369  2.7069 49.651  1.8756 1.717442       3.293234  
1 1 1 9  1  10 o 23.577  3.0917 6.0330  1.3586  5.4356  2.2472  6.3770  1.7055  22.236  5.1501 24.918  3.4223 -2.681263      6.183491  
1 1 1 9  1  11 f 15.728  3.7390 2.7666  1.3857  4.1002  2.2204  1.9159  1.7734  18.052  5.5846 13.403  4.9731 4.648414       7.477983  
1 1 1 9  2  0  o 150.607 3.4026 227.306 10.237  227.306 10.237  227.306 10.237  150.607 3.4026 150.607 3.4026 -0.000000      0.000000  
1 1 1 9  2  1  o 112.037 1.2519 125.293 2.8016  120.396 3.8438  130.843 4.0919  109.707 1.7518 114.367 1.7889 -4.659897      2.503852  
1 1 1 9  2  2  o 149.937 1.6287 224.870 4.8831  231.230 6.9689  218.734 6.8444  152.020 2.2921 147.854 2.3146 4.165451       3.257452  
1 1 1 9  2  3  o 50.638  0.6425 25.714  0.6488  23.787  0.9254  27.577  0.9100  48.766  0.9488 52.510  0.8665 -3.743229      1.284922  
1 1 1 9  2  4  o 134.548 1.4421 181.320 3.8798  184.868 5.4757  177.742 5.4981  135.872 2.0150 133.223 2.0635 2.649246       2.884164  
1 1 1 9  2  5  o 112.666 1.2658 127.167 2.8508  129.990 3.9990  124.250 4.0651  113.941 1.7549 111.391 1.8247 2.549683       2.531620  
1 1 1 9  2  6  o 137.315 1.4047 188.580 3.7903  189.898 5.9515  187.681 4.9162  137.703 2.1610 136.928 1.7952 0.7754822      2.809362  
1 1 1 9  2  7  o 121.643 1.3522 147.849 3.2139  149.439 5.1381  146.827 4.1193  122.166 2.1029 121.121 1.7005 1.045380       2.704438  
1 1 1 9  2  8  o 84.803  1.2125 71.337  2.0331  76.305  3.1626  67.839  2.6543  87.289  1.8116 82.317  1.6122 4.972313       2.425095  
1 1 1 9  2  9  o 57.801  1.4414 33.900  1.5836  32.526  2.6675  34.647  1.9680  56.840  2.3465 58.761  1.6745 -1.920475      2.882720  
1 1 1 9  2  10 o 41.905  1.8210 17.177  1.4533  20.006  2.5436  15.806  1.7707  44.290  2.8715 39.519  2.2403 4.771702       3.642089  
1 1 1 9  2  11 o 33.507  2.3062 11.907  1.4766  12.631  2.5077  11.523  1.8269  33.946  3.6936 33.069  2.7623 0.8772926      4.612306  
1 1 1 9  3  0  o 95.410  1.5516 91.190  2.9566  90.796  4.1340  91.602  4.2302  95.201  2.1737 95.619  2.2146 -0.000000      0.000000  
1 1 1 9  3  1  o 222.224 2.2633 495.222 9.8442  498.483 12.701  490.315 15.579  223.168 2.8456 221.280 3.5203 1.887970       4.526589  
1 1 1 9  3  2  o 205.092 2.2257 421.057 9.1288  428.473 12.965  413.766 12.856  206.883 3.1335 203.300 3.1617 3.583755       4.451432  
1 1 1 9  3  3  o 163.035 1.7593 266.245 5.7343  266.126 8.0019  266.371 8.2217  163.001 2.4546 163.069 2.5209 -0.6773376E-01 3.518503  
1 1 1 9  3  4  o 61.217  0.7345 37.496  0.8991  36.572  1.2725  38.418  1.2704  60.463  1.0523 61.970  1.0250 -1.507736      1.469021  
1 1 1 9  3  5  o 17.667  1.6453 3.3252  0.5353  4.2328  0.7285  2.2603  0.7891  20.561  1.7715 14.772  2.7731 5.788779       3.290608  
1 1 1 9  3  6  o 85.225  1.0465 72.724  1.7827  74.455  2.4990  70.929  2.5437  86.260  1.4486 84.190  1.5107 2.069847       2.092966  
1 1 1 9  3  7  o 144.256 1.5352 207.869 4.3299  210.953 6.9160  205.881 5.5529  145.112 2.3830 143.401 1.9361 1.711319       3.070369  
1 1 1 9  3  8  o 85.225  1.4633 72.497  2.4786  84.616  3.6232  61.837  3.3981  91.901  1.9713 78.549  2.1631 13.35268       2.926561  
1 1 1 9  3  9  f 31.605  2.2308 10.325  1.3452  9.3366  2.2074  10.909  1.6966  30.313  3.6410 32.896  2.5788 -2.583221      4.461691  
1 1 1 9  3  10 o 34.037  1.9770 11.296  1.2785  13.512  2.2586  10.252  1.5508  36.302  3.1109 31.772  2.4406 4.530151       3.954041  
1 1 1 9  3  11 o 18.629  3.7951 4.2087  1.4459  4.9188  2.4130  3.8109  1.8060  19.554  5.7761 17.705  4.9242 1.849079       7.590199  
1 1 1 9  4  0  o 112.069 2.5784 125.840 5.7724  125.840 5.7724  125.840 5.7724  112.069 2.5784 112.069 2.5784 -0.000000      0.000000  
1 1 1 9  4  1  o 226.685 2.2749 513.835 10.113  511.411 13.061  517.463 15.980  226.043 2.8891 227.327 3.5148 -1.284592      4.549767  
1 1 1 9  4  2  o 224.528 2.9699 505.716 12.638  503.806 21.639  506.705 15.568  224.125 4.8274 224.930 3.4607 -0.8050842     5.939701  
1 1 1 9  4  3  o 121.902 1.3187 148.816 3.2137  152.657 4.5244  144.906 4.5655  123.493 1.8318 120.312 1.8974 3.180321       2.637357  
1 1 1 9  4  4  o 64.498  0.7762 41.622  1.0006  41.529  1.4408  41.709  1.3907  64.428  1.1181 64.569  1.0769 -0.1404953     1.552416  
1 1 1 9  4  5  f 97.375  1.1240 94.884  2.1886  92.998  3.0679  96.838  3.1232  96.390  1.5914 98.360  1.5877 -1.970154      2.247939  
1 1 1 9  4  6  o 130.508 1.4613 170.547 3.8135  171.754 5.3540  169.305 5.4331  130.978 2.0439 130.038 2.0890 0.9402161      2.922573  
1 1 1 9  4  7  f 61.714  1.2117 38.107  1.4950  37.523  2.0796  38.732  2.1505  61.225  1.6983 62.202  1.7287 -0.9769897     2.423349  
1 1 1 9  4  8  o 93.064  1.2491 86.776  2.2467  86.703  3.6855  86.820  2.8342  93.012  1.9812 93.117  1.5218 -0.1049042     2.498235  
1 1 1 9  4  9  o 30.946  2.4966 9.3543  1.4696  10.882  2.5785  8.6195  1.7886  32.693  3.9435 29.200  3.0627 3.492666       4.993113  
1 1 1 9  4  10 o 31.297  2.3303 10.358  1.2307  9.6173  2.4907  10.597  1.4155  30.268  4.1144 32.327  2.1894 -2.058487      4.660662  
1 1 1 9  4  11 f 38.403  2.1164 16.460  1.5303  12.618  2.4094  19.057  1.9812  33.986  3.5447 42.820  2.3134 -8.833694      4.232812  
1 1 1 9  5  0  o 114.629 1.7822 131.529 4.0794  134.988 5.8807  128.320 5.6637  116.081 2.5357 113.176 2.5049 -0.000000      0.000000  
1 1 1 9  5  1  o 86.499  0.8747 74.679  1.4844  74.054  1.9168  75.615  2.3460  86.049  1.1138 86.948  1.3491 -0.8993988     1.749455  
1 1 1 9  5  2  o 195.173 2.6176 384.404 9.6429  373.876 16.546  389.819 11.866  193.059 4.2853 197.288 3.0074 -4.228363      5.235249  
1 1 1 9  5  3  o 137.194 1.4938 188.379 4.0959  178.381 5.7251  198.862 5.8622  133.464 2.1448 140.924 2.0799 -7.460007      2.987683  
1 1 1 9  5  4  o 65.803  0.7672 43.326  1.0095  42.764  1.4335  43.879  1.4219  65.379  1.0963 66.226  1.0735 -0.8478088     1.534368  
1 1 1 9  5  5  o 56.367  0.8270 31.716  0.9312  29.715  1.2848  33.930  1.3514  54.498  1.1788 58.236  1.1603 -3.737602      1.654021  
1 1 1 9  5  6  o 140.336 1.5993 197.221 4.4868  196.408 6.4345  197.990 6.2597  140.052 2.2972 140.620 2.2257 -0.5687408     3.198583  
1 1 1 9  5  7  o 120.252 1.4839 144.789 3.5679  149.491 5.1080  140.309 4.9856  122.158 2.0907 118.346 2.1064 3.812416       2.967830  
1 1 1 9  5  8  o 94.800  1.2921 90.257  2.4132  89.029  3.7370  91.136  3.1606  94.226  1.9830 95.373  1.6569 -1.147621      2.584140  
1 1 1 9  5  9  o 55.024  1.5098 30.013  1.5956  31.914  2.6943  28.987  1.9801  56.312  2.3923 53.737  1.8424 2.574593       3.019562  
1 1 1 9  5  10 o 22.768  3.1880 5.9600  1.1980  4.9401  2.4654  6.2753  1.3707  20.788  5.7432 24.748  2.7695 -3.959927      6.376034  
1 1 1 9  5  11 o 17.560  3.6048 3.8869  1.3848  2.8719  2.0508  4.7378  1.8776  15.359  5.3857 19.762  4.7929 -4.403587      7.209523  
1 1 1 9  6  0  o 83.292  1.3148 69.481  2.1853  69.755  3.1687  69.232  3.0179  83.446  1.9008 83.139  1.8169 -0.000000      0.000000  
1 1 1 9  6  1  o 147.748 1.8435 219.567 4.7827  220.751 5.5701  216.245 9.3307  148.542 1.8749 146.954 3.1747 1.587738       3.686984  
1 1 1 9  6  2  o 55.363  0.7612 30.240  0.7308  31.502  1.4736  29.828  0.8415  56.115  1.3130 54.611  0.7705 1.503757       1.522373  
1 1 1 9  6  3  o 90.952  1.2376 83.096  2.1345  83.734  2.6347  81.879  3.6409  91.476  1.4401 90.428  2.0132 1.047943       2.475237  
1 1 1 9  6  4  o 56.124  0.7673 31.608  0.8476  30.974  1.3148  32.060  1.1088  55.638  1.1816 56.610  0.9793 -0.9724846     1.534646  
1 1 1 9  6  5  f 27.408  1.2095 7.5460  0.6607  8.0572  0.9192  6.9996  0.9502  28.373  1.6198 26.443  1.7967 1.930050       2.419036  
1 1 1 9  6  6  o 91.793  1.1783 84.297  2.1616  84.786  3.1214  83.846  2.9965  92.048  1.6955 91.538  1.6367 0.5092697      2.356629  
1 1 1 9  6  7  o 66.025  1.1517 43.644  1.5206  43.762  2.1680  43.530  2.1334  66.112  1.6396 65.938  1.6177 0.1743317      2.303376  
1 1 1 9  6  8  o 56.413  1.2585 31.905  1.4099  31.891  2.1229  31.915  1.8860  56.394  1.8822 56.432  1.6711 -0.3774261E-01 2.516957  
1 1 1 9  6  9  o 96.064  1.3079 90.907  2.3740  97.889  4.1645  87.545  2.8894  98.689  2.1099 93.439  1.5461 5.250778       2.615762  
1 1 1 9  6  10 o 31.100  2.5802 10.400  1.5130  8.9710  2.4954  11.231  1.9026  29.117  4.2850 33.082  2.8756 -3.965073      5.160455  
1 1 1 9  6  11 o 11.098  3.3069 0.3101  1.3982  -2.0042 2.2196  1.8326  1.8002  9.1312  4.3620 13.065  4.9715 -3.934049      6.613842  
1 1 1 9  7  0  o 23.438  0.8105 5.4926  0.3742  5.2629  0.4913  5.8103  0.5777  22.864  1.0794 24.012  1.2094 -0.000000      0.000000  
1 1 1 9  7  1  o 137.339 1.2298 188.777 3.3772  186.357 4.8077  191.134 4.7451  136.468 1.7615 138.209 1.7166 -1.740509      2.459605  
1 1 1 9  7  2  o 182.664 2.2758 333.717 7.2590  336.740 14.365  332.681 8.4120  183.079 3.9232 182.249 2.3078 0.8302002      4.551660  
1 1 1 9  7  3  o 67.397  0.9524 45.158  1.2316  44.430  1.5323  46.487  2.0701  66.641  1.1497 68.154  1.5187 -1.513283      1.904777  
1 1 1 9  7  4  o 22.804  1.1641 5.0887  0.5062  5.5902  0.8750  4.8365  0.6205  23.626  1.8517 21.983  1.4114 1.643604       2.328239  
1 1 1 9  7  5  o 49.342  0.8980 24.319  0.8845  22.295  1.2263  26.514  1.2770  47.206  1.2989 51.479  1.2403 -4.273766      1.795949  
1 1 1 9  7  6  o 44.923  1.2313 20.086  1.1030  18.757  1.4922  21.687  1.6378  43.294  1.7234 46.552  1.7591 -3.258709      2.462595  
1 1 1 9  7  7  o 171.266 1.8131 293.514 6.0799  298.100 9.6716  290.517 7.8177  172.314 2.8064 170.219 2.2964 2.094208       3.626173  
1 1 1 9  7  8  o 17.723  2.9175 3.3539  1.2445  -0.1024 1.8903  5.9982  1.6534  11.058  4.7496 24.389  3.3896 -13.33150      5.835047  
1 1 1 9  7  9  o 49.530  1.6529 24.673  1.6060  24.893  2.5356  24.525  2.0754  49.680  2.5519 49.379  2.1015 0.3016014      3.305798  
1 1 1 9  7  10 o 38.223  1.9116 14.570  1.3459  15.940  2.4816  13.999  1.6020  39.306  3.1568 37.141  2.1566 2.165012       3.823129  
1 1 1 9  7  11 o 9.9764  3.0727 -0.0650 1.2659  -2.8034 2.2602  1.1866  1.5281  8.5938  4.1725 11.359  4.5118 -2.765343      6.145450  
1 1 1 9  8  0  o 53.887  0.8906 29.090  0.9587  29.306  1.3637  28.879  1.3480  54.085  1.2622 53.690  1.2569 -0.000000      0.000000  
1 1 1 9  8  1  o 57.342  0.5520 32.839  0.6322  30.569  0.8776  35.288  0.9115  55.284  0.7937 59.399  0.7672 -4.114780      1.103906  
1 1 1 9  8  2  o 147.913 1.8589 221.611 4.7855  214.480 9.4183  224.093 5.5561  146.210 3.2208 149.615 1.8568 -3.405258      3.717699  
1 1 1 9  8  3  o 140.982 1.8244 196.113 4.9152  188.994 6.0586  209.819 8.4070  137.347 2.2056 144.617 2.9066 -7.269760      3.648719  
1 1 1 9  8  4  o 226.847 2.5441 516.525 11.534  498.363 15.943  536.468 16.706  222.675 3.5798 231.019 3.6158 -8.344330      5.088137  
1 1 1 9  8  5  o 241.927 2.7738 588.635 13.410  570.099 19.153  606.458 18.781  238.158 4.0210 245.696 3.8220 -7.537445      5.547663  
1 1 1 9  8  6  o 196.485 2.2582 386.955 8.8729  377.649 12.453  396.552 12.646  194.084 3.2080 198.887 3.1792 -4.802536      4.516500  
1 1 1 9  8  7  o 87.688  1.1385 77.246  1.9693  75.440  3.0289  78.569  2.5919  86.787  1.7450 88.590  1.4629 -1.802521      2.277092  
1 1 1 9  8  8  o 73.562  1.2209 54.131  1.7523  54.609  2.8114  53.827  2.2407  73.812  1.9045 73.312  1.5282 0.4995880      2.441798  
1 1 1 9  8  9  o 10.345  3.2624 -0.5955 1.2995  -0.3914 2.2202  -0.7018 1.6027  11.467  5.0365 9.2236  4.1479 2.243206       6.524702  
1 1 1 9  8  10 o 34.363  2.3757 12.245  1.5025  12.487  2.7216  12.139  1.8021  34.329  3.9640 34.397  2.6195 -0.6710815E-01 4.751316  
1 1 1 9  8  11 o 14.355  3.4599 2.6445  1.3001  1.0616  2.1457  3.5626  1.6342  11.924  5.0889 16.785  4.6891 -4.861469      6.919877  
1 1 1 9  9  0  o 21.646  0.8787 4.4304  0.3602  3.8080  0.4366  5.7571  0.6375  19.414  1.1325 23.878  1.3438 -0.000000      0.000000  
1 1 1 9  9  1  o 102.673 1.0430 106.181 2.0865  102.333 3.3201  108.693 2.6824  101.117 1.6417 104.228 1.2868 -3.111794      2.085908  
1 1 1 9  9  2  o 112.932 1.4974 126.574 3.2167  131.471 5.5215  124.058 3.9577  114.545 2.4102 111.320 1.7776 3.224731       2.994833  
1 1 1 9  9  3  o 109.299 1.4553 119.586 3.0218  119.385 3.7289  119.970 5.1574  109.196 1.7074 109.402 2.3571 -0.2061310     2.910518  
1 1 1 9  9  4  o 116.973 1.4200 137.158 3.3186  142.542 4.6554  131.596 4.7320  119.314 1.9509 114.632 2.0640 4.681450       2.840087  
1 1 1 9  9  5  o 68.876  1.1324 47.467  1.5597  46.980  2.1887  47.971  2.2233  68.517  1.5972 69.235  1.6056 -0.7185059     2.264710  
1 1 1 9  9  6  o 193.730 2.0098 372.670 7.5866  391.414 12.328  361.245 9.6248  197.569 3.1200 189.891 2.5343 7.677536       4.019623  
1 1 1 9  9  7  o 7.1949  2.4946 -3.4382 1.1345  -1.9793 1.8304  -4.3482 1.4456  8.6960  4.0847 5.6937  2.8649 3.002314       4.989255  
1 1 1 9  9  8  f 7.7000  2.6481 -3.0653 1.2534  -2.6377 1.9298  -3.3773 1.6485  8.4427  4.0412 6.9574  3.4233 1.485217       5.296288  
1 1 1 9  9  9  o 13.604  3.3999 1.3903  1.1995  2.8997  1.8912  0.3743  1.5516  16.543  5.1613 10.665  4.4270 5.877780       6.799815  
1 1 1 9  9  10 o 23.727  2.9008 5.6310  1.2972  8.5885  2.2081  4.0723  1.6031  28.372  3.8914 19.083  4.3028 9.288849       5.801515  
1 1 1 9  9  11 o 11.630  3.3075 1.3422  1.1509  0.6863  2.1394  1.6094  1.3653  11.345  4.9638 11.915  4.3725 -0.5696297     6.614979  
1 1 1 9  10 0  o 166.665 2.1818 277.592 6.9138  275.563 8.5358  281.461 11.789  165.848 2.5748 167.482 3.5229 -0.000000      0.000000  
1 1 1 9  10 1  o 43.573  0.5546 18.907  0.4690  19.331  0.7656  18.652  0.5934  43.961  0.8707 43.184  0.6871 0.7773514      1.109137  
1 1 1 9  10 2  o 71.030  1.0217 51.624  1.3701  46.940  2.3062  54.179  1.7033  68.474  1.6840 73.587  1.1574 -5.112793      2.043364  
1 1 1 9  10 3  o 70.775  1.0292 50.060  1.4188  49.806  1.8090  50.468  2.2870  70.549  1.2821 71.002  1.6105 -0.4532394     2.058494  
1 1 1 9  10 4  o 118.584 1.4401 140.865 3.4075  141.784 4.6711  139.819 4.9818  119.003 1.9626 118.165 2.1080 0.8379440      2.880164  
1 1 1 9  10 5  o 180.408 2.1348 326.234 7.6959  327.362 10.674  325.013 11.106  180.741 2.9529 180.074 3.0837 0.6667328      4.269511  
1 1 1 9  10 6  o 51.680  1.2031 27.133  1.1738  25.514  1.9951  27.990  1.4516  50.474  1.9764 52.887  1.3723 -2.413231      2.406102  
1 1 1 9  10 7  o 98.399  1.1874 95.404  2.2784  103.736 3.7194  90.399  2.8825  101.771 1.8273 95.027  1.5167 6.744041       2.374776  
1 1 1 9  10 8  o 23.718  2.5320 5.5153  1.1804  6.9287  1.8872  4.6072  1.5127  26.126  3.6118 21.310  3.5494 4.816414       5.063911  
1 1 1 9  10 9  o 20.628  3.2224 4.5673  1.2417  4.6570  2.1310  4.5211  1.5279  20.617  5.1723 20.639  3.8448 -0.2189255E-01 6.444823  
1 1 1 9  10 10 o 17.778  3.4115 3.8779  1.3680  1.6028  2.1921  5.3291  1.7507  13.684  5.4138 21.872  4.1525 -8.188266      6.822904  
1 1 1 9  11 0  o 160.548 2.1605 260.677 6.5860  265.682 8.1752  251.422 11.117  162.839 2.5115 158.256 3.5161 -0.000000      0.000000  
1 1 1 9  11 1  o 19.780  0.6119 3.8768  0.2377  2.9458  0.3203  5.0190  0.3547  17.160  0.9332 22.400  0.7918 -5.239971      1.223826  
1 1 1 9  11 2  o 126.571 1.6924 158.999 4.1265  166.467 6.8974  154.836 5.1498  128.823 2.6771 124.318 2.0712 4.504845       3.384778  
1 1 1 9  11 3  o 73.263  0.9191 53.657  1.3460  55.151  1.9432  52.280  1.8662  74.241  1.3087 72.284  1.2909 1.957443       1.838250  
1 1 1 9  11 4  o 83.014  1.0920 68.966  1.8116  68.963  2.5136  68.970  2.6133  83.014  1.5140 83.015  1.5740 -0.1800537E-02 2.183937  
1 1 1 9  11 5  o 113.062 1.3970 127.953 3.1589  128.600 4.4597  127.303 4.4752  113.349 1.9672 112.775 1.9841 0.5738373      2.794047  
1 1 1 9  11 6  o 52.651  1.1570 28.349  1.1745  25.335  1.8768  30.288  1.5057  50.292  1.8659 55.010  1.3686 -4.717575      2.313986  
1 1 1 9  11 7  o 22.020  2.8025 4.3259  1.1191  6.8498  2.1678  3.4089  1.3067  26.003  4.1685 18.038  3.7471 7.965141       5.605061  
1 1 1 9  11 8  o 19.746  3.0735 4.9018  1.1825  1.6440  2.1514  6.3119  1.4154  14.485  5.4569 25.008  2.8299 -10.52323      6.147082  
1 1 1 9  11 9  o 11.817  3.2170 0.7719  1.2114  -1.5379 2.0674  1.9796  1.4949  9.6936  4.4889 13.941  4.6094 -4.247029      6.433993  
1 1 1 9  11 10 o 20.674  3.2945 4.4423  1.2504  6.9639  2.3241  3.4151  1.4834  24.206  4.9713 17.142  4.3243 7.064817       6.588925  
1 1 1 9  12 0  o 59.314  0.8891 35.649  1.0264  37.216  1.3277  33.320  1.6183  60.968  1.0896 57.660  1.4051 -0.000000      0.000000  
1 1 1 9  12 1  o 103.251 0.9818 106.748 2.0259  105.119 2.9087  108.283 2.8233  102.484 1.4191 104.018 1.3571 -1.534691      1.963579  
1 1 1 9  12 2  o 159.179 2.1964 256.126 6.7621  246.904 10.967  261.783 8.5894  156.774 3.4976 161.584 2.6579 -4.809982      4.392880  
1 1 1 9  12 3  o 179.565 2.0994 323.320 7.5387  324.815 10.602  321.791 10.721  179.989 2.9453 179.141 2.9924 0.8474274      4.198749  
1 1 1 9  12 4  o 182.075 2.1218 332.298 7.7225  332.324 10.750  332.270 11.101  182.090 2.9520 182.061 3.0486 0.2870178E-01  4.243575  
1 1 1 9  12 5  o 103.482 1.1700 106.202 2.3716  111.812 3.7986  102.618 3.0360  105.695 1.7970 101.270 1.4989 4.425385       2.340081  
1 1 1 9  12 6  f 88.112  1.1242 77.281  1.8934  79.289  3.2069  76.207  2.3459  88.969  1.8023 87.255  1.3443 1.713730       2.248380  
1 1 1 9  12 7  o 69.353  1.1176 48.485  1.4741  47.200  2.4911  49.177  1.8286  68.623  1.8151 70.084  1.3046 -1.461655      2.235259  
1 1 1 9  12 8  o 40.236  1.5389 15.908  1.1803  17.491  2.0410  15.113  1.4468  41.676  2.4486 38.796  1.8647 2.879883       3.077792  
1 1 1 9  12 9  o 31.154  2.0346 10.178  1.2059  9.2095  1.9875  10.742  1.5170  29.817  3.3328 32.490  2.3345 -2.672682      4.069126  
1 1 1 9  12 10 o 20.772  2.9638 5.0179  1.1729  4.6057  1.8914  5.2755  1.4951  19.488  4.8630 22.057  3.3892 -2.569492      5.927508  
1 1 1 9  13 0  o 141.514 1.9609 199.835 5.3736  197.027 6.7838  204.563 8.8040  140.228 2.4205 142.800 3.0858 -0.000000      0.000000  
1 1 1 9  13 1  o 74.953  0.8345 55.783  1.2190  58.054  1.9764  54.389  1.5486  76.171  1.2974 73.735  1.0501 2.436050       1.669098  
1 1 1 9  13 2  o 139.098 1.8545 193.560 4.9826  195.175 8.2032  192.616 6.2723  139.520 2.9398 138.677 2.2615 0.8424530      3.709005  
1 1 1 9  13 3  o 162.786 1.8995 265.739 6.1787  269.501 8.5931  261.713 8.8906  163.989 2.6200 161.584 2.7511 2.404648       3.799076  
1 1 1 9  13 4  o 108.568 1.6074 119.146 3.3347  121.985 4.1703  114.112 5.5534  110.400 1.8887 106.737 2.6014 3.662743       3.214769  
1 1 1 9  13 5  o 135.721 1.4505 183.996 3.8916  187.795 6.0047  181.245 5.1100  136.910 2.1929 134.533 1.8992 2.377060       2.901005  
1 1 1 9  13 6  o 87.810  1.2824 76.813  2.2434  81.625  3.3568  72.930  3.0159  90.279  1.8591 85.342  1.7669 4.937706       2.564833  
1 1 1 9  13 7  o 29.587  2.2356 9.1310  1.1961  8.0492  2.1571  9.6113  1.4373  28.230  3.8207 30.945  2.3223 -2.715071      4.471104  
1 1 1 9  13 8  o 32.540  2.0217 10.585  1.2250  11.187  2.1993  10.314  1.4750  33.118  3.3204 31.963  2.3074 1.155334       4.043403  
1 1 1 9  13 9  f 15.361  3.3835 2.6044  1.2136  1.3398  1.9429  3.4135  1.5541  13.137  5.1239 17.586  4.4202 -4.449102      6.766984  
1 1 1 9  13 10 o 12.768  3.5143 1.7108  1.2576  0.7921  2.4592  2.0362  1.4634  12.290  5.3499 13.245  4.5585 -0.9547434     7.028646  
1 1 1 9  14 0  o 26.636  1.1803 7.1153  0.6088  6.8911  0.7753  7.4758  0.9831  26.119  1.4945 27.152  1.8272 -0.000000      0.000000  
1 1 1 9  14 1  o 120.617 1.3267 144.339 3.1186  151.313 5.0635  140.077 3.9586  122.930 2.0595 118.303 1.6731 4.626366       2.653431  
1 1 1 9  14 2  o 263.614 3.5475 700.729 18.169  699.331 29.390  701.593 23.115  263.152 5.5843 264.076 4.3765 -0.9241333     7.094954  
1 1 1 9  14 3  o 88.166  1.1221 77.774  1.9780  78.031  2.8352  77.530  2.7610  88.307  1.6053 88.025  1.5683 0.2825851      2.244220  
1 1 1 9  14 4  o 140.388 1.9898 197.010 5.2625  196.050 6.4323  198.953 9.1522  139.921 2.2985 140.855 3.2488 -0.9346466     3.979692  
1 1 1 9  14 5  o 32.616  1.6415 10.674  1.0684  9.7766  1.5009  11.597  1.5211  31.222  2.4037 34.011  2.2362 -2.788858      3.282995  
1 1 1 9  14 6  o 95.235  1.1550 90.964  2.1359  90.457  3.4586  91.277  2.7155  94.999  1.8203 95.472  1.4222 -0.4726563     2.310020  
1 1 1 9  14 7  o 79.868  1.1638 63.070  1.7818  67.209  3.0238  60.868  2.2054  81.813  1.8480 77.924  1.4151 3.888634       2.327566  
1 1 1 9  14 8  o 18.600  3.0556 4.1706  1.1670  1.6533  1.9979  5.4742  1.4377  14.037  5.2645 23.164  3.1034 -9.126764      6.111141  
1 1 1 9  14 9  o 26.371  2.4919 7.2455  1.2333  7.5948  2.1687  7.0785  1.4993  26.604  4.0759 26.137  2.8681 0.4671078      4.983861  
1 1 1 9  14 10 o 27.114  2.4010 7.9761  1.2452  9.0496  2.1373  7.4246  1.5320  28.094  3.8038 26.135  2.9310 1.959372       4.802058  
1 1 1 9  15 0  o 134.774 1.8913 181.592 4.9125  180.310 6.1694  183.812 8.1204  134.165 2.3007 135.383 3.0024 -0.000000      0.000000  
1 1 1 9  15 1  o 94.585  0.9522 89.515  1.8011  91.452  2.5517  87.592  2.5426  95.605  1.3345 93.565  1.3587 2.040421       1.904464  
1 1 1 9  15 2  o 161.473 2.2789 261.323 7.1582  261.729 11.557  261.071 9.1177  161.527 3.5774 161.419 2.8242 0.1080322      4.557881  
1 1 1 9  15 3  o 14.923  2.4755 2.2520  0.6887  2.5218  1.2245  2.1271  0.8329  15.549  3.9327 14.297  3.0077 1.251431       4.951034  
1 1 1 9  15 4  o 129.138 1.8382 165.715 4.4845  162.738 5.4798  171.752 7.8033  127.452 2.1497 130.824 2.9824 -3.371651      3.676413  
1 1 1 9  15 5  o 107.960 1.3837 116.776 2.9872  118.276 4.2100  115.255 4.2393  108.661 1.9372 107.260 1.9762 1.400375       2.767323  
1 1 1 9  15 6  o 100.953 1.4191 102.212 2.8646  104.601 4.0528  99.827  4.0495  102.135 1.9841 99.771  2.0294 2.364296       2.838140  
1 1 1 9  15 7  o 60.729  1.4188 35.810  1.6938  44.723  2.7094  30.091  2.1701  66.722  2.0303 54.736  1.9824 11.98634       2.837625  
1 1 1 9  15 8  o 90.644  1.1874 82.544  2.0922  83.518  3.3920  81.946  2.6580  91.002  1.8637 90.285  1.4720 0.7176132      2.374889  
1 1 1 9  15 9  o 36.347  1.8454 13.735  1.2455  13.673  2.2084  13.763  1.5083  36.032  3.0645 36.663  2.0570 -0.6314049     3.690878  
1 1 1 9  15 10 o 9.4277  2.9865 0.0226  1.1147  -0.1573 1.9077  0.1158  1.3736  9.8636  4.4755 8.9918  3.9555 0.8717365      5.972953  
1 1 1 9  16 0  o 121.710 1.7578 148.685 4.1338  149.448 5.2267  147.410 6.7552  122.159 2.1408 121.260 2.7887 -0.000000      0.000000  
1 1 1 9  16 1  o 63.793  0.8836 41.493  1.0245  38.818  1.8651  42.649  1.2260  62.287  1.4972 65.299  0.9388 -3.011944      1.767140  
1 1 1 9  16 2  o 97.263  1.4779 94.276  2.6980  95.934  4.7356  93.480  3.2828  97.876  2.4192 96.651  1.6983 1.224831       2.955802  
1 1 1 9  16 3  o 159.320 1.9314 254.511 6.1512  256.497 8.5836  252.415 8.8194  159.966 2.6830 158.674 2.7791 1.291565       3.862842  
1 1 1 9  16 4  f 66.500  1.3264 44.341  1.7368  44.525  2.2680  44.081  2.7006  66.677  1.7007 66.322  2.0360 0.3542938      2.652870  
1 1 1 9  16 5  f 100.179 1.3390 100.587 2.6821  101.392 3.7567  99.749  3.8304  100.591 1.8673 99.767  1.9197 0.8238220      2.678073  
1 1 1 9  16 6  o 53.833  1.4381 29.124  1.5456  27.985  2.2234  30.188  2.1500  52.807  2.1053 54.859  1.9596 -2.052589      2.876122  
1 1 1 9  16 7  o 99.119  1.2509 97.465  2.3819  103.330 4.0178  94.287  2.9577  101.323 1.9827 96.915  1.5259 4.407654       2.501870  
1 1 1 9  16 8  o 12.551  3.0786 1.5456  0.9887  0.4994  1.6501  2.1315  1.2349  11.032  4.5715 14.069  4.1245 -3.036830      6.157161  
1 1 1 9  16 9  o 15.485  3.3982 2.9953  1.0988  1.8446  2.5171  3.2662  1.2214  13.994  5.7008 16.976  3.7001 -2.981931      6.796312  
1 1 1 9  17 0  o 9.7116  3.3830 1.4149  0.7982  1.6360  0.9591  0.9167  1.4395  10.764  4.4847 8.6589  5.0662 -0.000000      0.000000  
1 1 1 9  17 1  o 53.147  0.9394 28.604  0.9595  26.976  1.5708  29.573  1.2119  51.923  1.5127 54.372  1.1145 -2.449795      1.878890  
1 1 1 9  17 2  o 17.747  3.3976 2.7164  1.0460  4.4696  2.3565  2.2861  1.1674  20.681  5.5715 14.813  3.8903 5.868932       6.795256  
1 1 1 9  17 3  o 68.699  1.1256 47.311  1.5444  45.854  2.2208  48.677  2.1493  67.671  1.6409 69.728  1.5412 -2.057358      2.251187  
1 1 1 9  17 4  o 123.415 1.8854 153.513 4.4894  155.626 5.6697  149.960 7.3506  124.611 2.2750 122.219 3.0071 2.391541       3.770713  
1 1 1 9  17 5  o 34.702  1.9203 12.120  1.3280  10.849  1.8637  13.431  1.8927  32.843  2.8373 36.560  2.5884 -3.716999      3.840629  
1 1 1 9  17 6  o 48.197  1.5982 23.920  1.4834  21.105  2.3656  25.744  1.9043  45.760  2.5848 50.633  1.8805 -4.872406      3.196473  
1 1 1 9  17 7  o 8.3939  2.7450 -0.7948 0.9742  -3.2913 2.2033  -0.1882 1.0861  8.6843  4.1951 8.1035  3.5412 0.5807724      5.489906  
1 1 1 9  17 8  o 53.899  1.2257 29.045  1.1953  30.250  2.2498  28.571  1.4109  54.534  2.0628 53.263  1.3245 1.270535       2.451400  
1 1 1 9  17 9  o 24.266  2.0267 6.1378  0.9342  6.8708  1.6264  5.7768  1.1413  25.093  3.2408 23.439  2.4346 1.653597       4.053444  
1 1 1 9  18 0  o 101.296 1.4890 102.288 2.9018  100.849 3.6300  104.836 4.8299  100.342 1.8102 102.250 2.3646 -0.000000      0.000000  
1 1 1 9  18 1  o 57.434  0.9244 33.091  1.0329  32.666  1.6612  33.359  1.3188  57.128  1.4539 57.741  1.1420 -0.6126480     1.848781  
1 1 1 9  18 2  o 42.885  1.5822 17.696  1.2033  20.049  2.3883  16.896  1.3930  44.696  2.6718 41.075  1.6956 3.620937       3.164422  
1 1 1 9  18 3  o 45.604  1.2000 20.708  1.0911  18.708  1.4849  23.055  1.6087  43.224  1.7177 47.984  1.6763 -4.760288      2.400059  
1 1 1 9  18 4  o 33.522  1.7233 11.191  1.1502  10.233  1.5411  12.395  1.7280  31.918  2.4142 35.125  2.4598 -3.207291      3.446577  
1 1 1 9  18 5  o 43.680  1.8861 19.124  1.6237  18.806  2.1146  19.580  2.5344  43.260  2.4441 44.100  2.8734 -0.8396797     3.772266  
1 1 1 9  18 6  o 74.011  1.3055 55.038  1.9317  53.435  2.7349  56.633  2.7287  72.930  1.8750 75.092  1.8169 -2.161499      2.610919  
1 1 1 9  18 7  o 34.847  1.9880 12.503  1.3718  11.577  2.0405  13.266  1.8530  33.599  3.0365 36.095  2.5668 -2.496037      3.976001  
1 1 1 9  18 8  o 31.189  1.8021 9.3496  1.0008  11.686  2.0062  8.5755  1.1547  33.397  3.0035 28.981  1.9922 4.415985       3.604144  
1 1 1 9  18 9  o 10.356  3.2280 0.4635  1.0566  0.4353  2.5179  0.4695  1.1641  11.620  5.2134 9.0921  3.8080 2.528413       6.455996  
1 1 1 9  19 0  o 25.825  2.0046 6.7961  1.0231  6.7961  1.0231  6.7961  1.0231  25.825  2.0046 25.825  2.0046 -0.000000      0.000000  
1 1 1 9  19 1  o 43.867  0.8755 19.376  0.7567  19.996  0.9972  18.533  1.1617  44.703  1.1154 43.030  1.3499 1.672611       1.751085  
1 1 1 9  19 2  o 76.531  1.5300 60.426  2.2031  53.282  3.6992  64.352  2.7425  72.893  2.5374 80.169  1.7104 -7.275871      3.060093  
1 1 1 9  19 3  o 66.359  1.1671 44.116  1.5475  41.544  2.1714  46.772  2.2059  64.390  1.6861 68.328  1.6142 -3.937279      2.334231  
1 1 1 9  19 4  o 90.888  2.1663 83.604  3.7253  84.686  4.5953  81.530  6.3624  91.842  2.5018 89.935  3.5372 1.906425       4.332536  
1 1 1 9  19 5  o 111.235 1.7114 124.368 3.6152  123.939 4.4586  125.191 6.1771  111.072 2.0071 111.399 2.7725 -0.3271790     3.422746  
1 1 1 9  19 6  o 75.854  1.2796 58.021  1.9378  54.348  2.7511  61.637  2.7298  73.450  1.8728 78.259  1.7441 -4.808929      2.559143  
1 1 1 9  19 7  o 40.055  1.6683 16.215  1.3185  17.014  2.0594  15.660  1.7164  40.836  2.5216 39.274  2.1852 1.561165       3.336688  
1 1 1 9  19 8  o 10.777  3.2019 0.7703  1.0330  -1.1619 2.6293  1.1229  1.1233  10.820  5.0304 10.735  3.9629 0.8563614E-01  6.403871  
1 1 1 9  20 0  o 75.961  1.5292 57.802  2.3211  57.802  2.3211  57.802  2.3211  75.961  1.5292 75.961  1.5292 -0.000000      0.000000  
1 1 1 9  20 1  o 79.421  1.4365 64.255  1.8953  61.354  3.9769  65.108  2.1559  78.191  2.5430 80.650  1.3366 -2.458931      2.872901  
1 1 1 9  20 2  o 50.622  1.6389 25.282  1.5010  26.793  2.8404  24.696  1.7680  51.609  2.7518 49.634  1.7810 1.975422       3.277871  
1 1 1 9  20 3  o 124.430 1.6404 155.365 4.0823  154.829 5.7696  155.902 5.7769  124.215 2.3224 124.646 2.3173 -0.4308853     3.280803  
1 1 1 9  20 4  o 91.507  1.3516 84.062  2.4728  81.364  3.4540  86.898  3.5419  90.000  1.9189 93.014  1.9040 -3.013954      2.703186  
1 1 1 9  20 5  o 74.933  1.5358 56.928  2.2506  58.408  2.9153  54.744  3.5407  76.208  1.9127 73.657  2.4035 2.550522       3.071673  
1 1 1 9  20 6  o 32.665  2.1070 11.241  1.3291  9.3042  2.0503  12.645  1.7455  30.050  3.4115 35.280  2.4738 -5.229731      4.214027  
1 1 1 9  20 7  o 12.765  3.7337 0.8792  1.4045  1.5434  2.7048  0.6341  1.6435  14.447  5.9015 11.083  4.5755 3.364425       7.467472  
1 1 1 9  20 8  o 13.785  3.8398 2.1810  1.4951  0.9491  3.1988  2.5254  1.6912  13.246  5.9110 14.325  4.9028 -1.078740      7.679639  
1 1 1 9  21 0  o 23.625  2.5598 5.7886  1.1846  5.7886  1.1846  5.7886  1.1846  23.625  2.5598 23.625  2.5598 -0.000000      0.000000  
1 1 1 9  21 1  o 39.712  1.1681 15.766  0.9214  13.358  1.2695  18.446  1.3394  36.511  1.7385 42.913  1.5606 -6.402218      2.336183  
1 1 1 9  21 2  o 76.622  1.4772 0.0000  0.0000  ?       ?       58.795  2.2637  ?       ?      76.622  1.4772 ?              ?         
1 1 1 9  21 3  o 17.951  3.6223 3.2133  1.3011  4.1192  2.2865  2.7795  1.5822  19.652  5.5651 16.250  4.6382 3.401735       7.244503  
1 1 1 9  21 4  o 23.841  2.6865 5.8881  1.2471  5.4360  1.7972  6.3079  1.7319  22.750  4.0997 24.933  3.4731 -2.183260      5.373034  
1 1 1 9  21 5  o 15.376  3.9054 2.2503  1.4696  2.5158  1.7497  1.6142  2.7080  15.547  4.9807 15.205  6.0168 0.3412943      7.810838  
1 1 1 9  21 6  o 18.251  3.4197 3.7087  1.2682  3.7547  1.7719  3.6604  1.8159  18.376  4.7776 18.127  4.8941 0.2481575      6.839447  
1 1 1 9  21 7  o 16.654  3.9831 3.5624  1.5738  1.9125  3.3006  4.0479  1.7904  14.957  6.3449 18.351  4.8170 -3.394107      7.966249  
1 1 1 9  21 8  o 10.915  3.4246 0.4685  1.3631  0.5629  2.6021  0.4328  1.6003  11.826  5.3029 10.004  4.3347 1.821960       6.849103  
1 1 1 9  22 0  o 39.485  1.7114 15.701  1.3460  15.701  1.3460  15.701  1.3460  39.485  1.7114 39.485  1.7114 -0.000000      0.000000  
1 1 1 9  22 1  o 106.116 1.8442 115.836 3.2236  109.288 6.8145  117.723 3.6589  103.908 3.2791 108.325 1.6889 -4.417183      3.688458  
1 1 1 9  22 2  o 33.625  1.9564 0.0000  0.0000  ?       ?       11.358  1.3157  ?       ?      33.625  1.9564 ?              ?         
1 1 1 9  22 3  o 25.347  2.9460 6.9317  1.3300  5.9836  2.3316  7.3890  1.6193  23.659  5.0740 27.035  2.9949 -3.375870      5.891962  
1 1 1 9  22 4  o 39.223  1.8801 16.022  1.3312  14.634  2.4291  16.617  1.5914  37.846  3.2091 40.600  1.9598 -2.753853      3.760265  
1 1 1 9  22 5  o 32.735  2.5803 11.351  1.6429  10.281  2.5660  12.094  2.1388  31.228  4.1085 34.243  3.1230 -3.014940      5.160699  
1 1 1 9  22 6  f 15.153  3.6819 2.4378  1.4534  3.6003  1.9154  0.8597  2.2317  17.637  5.1258 12.668  5.2870 4.969214       7.363827  
1 1 1 9  22 7  o 29.124  2.2514 9.2010  1.3074  10.211  1.8959  8.2848  1.8054  30.716  3.0862 27.532  3.2787 3.183294       4.502702  
1 1 1 9  23 0  o 46.478  1.6421 21.716  1.5223  21.716  1.5223  21.716  1.5223  46.478  1.6421 46.478  1.6421 -0.000000      0.000000  
1 1 1 9  23 1  o 62.924  1.5980 40.806  1.6290  38.163  3.5161  41.529  1.8382  61.483  2.8594 64.366  1.4279 -2.883320      3.196084  
1 1 1 9  23 2  o 15.078  4.1987 0.0000  0.0000  ?       ?       2.4074  1.3123  ?       ?      15.078  4.1987 ?              ?         
1 1 1 9  23 3  o 28.772  2.6710 9.3646  1.3136  6.8495  2.2999  10.582  1.6003  25.222  4.7339 32.322  2.4755 -7.100626      5.342093  
1 1 1 9  23 4  o 12.453  3.4033 1.0241  1.3095  -1.0042 2.2335  2.0866  1.6166  10.642  4.8327 14.263  4.7933 -3.620823      6.806651  
1 1 1 9  23 5  o 9.7072  3.2220 -0.9952 1.2597  -2.5273 3.0080  -0.6693 1.3872  11.049  5.2035 8.3652  3.8013 2.684071       6.444086  
1 1 1 9  23 6  o 12.855  3.8667 0.6929  1.7886  -0.6594 2.4140  2.3389  2.6632  10.844  4.9520 14.866  5.9400 -4.021368      7.733426  
1 1 1 9  23 7  o 16.193  4.1433 2.8895  1.4427  5.9997  3.2623  2.1334  1.6085  19.178  6.7860 13.209  4.7558 5.968935       8.286568  
1 1 1 9  24 0  o 35.901  1.9517 13.054  1.3927  13.054  1.3927  13.054  1.3927  35.901  1.9517 35.901  1.9517 -0.000000      0.000000  
1 1 1 9  24 1  o 14.189  4.2149 0.0000  0.0000  ?       ?       2.1229  1.2821  ?       ?      14.189  4.2149 ?              ?         
1 1 1 9  24 2  o 22.854  2.7100 0.0000  0.0000  ?       ?       5.3042  1.2387  ?       ?      22.854  2.7100 ?              ?         
1 1 1 9  24 3  o 21.665  3.1547 5.0674  1.2659  5.0737  2.2258  5.0643  1.5390  21.236  5.2610 22.093  3.4829 -0.8572922     6.309439  
1 1 1 9  24 4  o 10.451  3.1719 0.1217  1.1924  -1.4399 2.1832  0.7855  1.4235  9.9775  4.6175 10.925  4.3499 -0.9475660     6.343709  
1 1 1 9  24 5  o 17.006  3.5598 3.6007  1.2785  2.6253  2.4218  3.9776  1.5053  15.360  5.7891 18.651  4.1442 -3.291279      7.119579  
1 1 1 9  24 6  o 12.627  3.7147 1.4648  1.5507  1.1105  2.3954  1.7205  2.0346  12.393  5.3354 12.862  5.1700 -0.4687929     7.429372  
1 1 1 9  25 0  o 71.818  1.5431 51.824  2.2141  51.824  2.2141  51.824  2.2141  71.818  1.5431 71.818  1.5431 -0.000000      0.000000  
1 1 1 9  25 1  o 16.445  2.5001 2.8645  0.7991  2.2239  1.0738  3.6595  1.1963  14.342  3.7148 18.549  3.3471 -4.207304      5.000276  
1 1 1 9  25 2  o 9.7238  3.9380 0.0000  0.0000  ?       ?       0.4859  1.1930  ?       ?      9.7238  3.9380 ?              ?         
1 1 1 9  25 3  o 26.712  2.5394 7.9174  1.0959  6.9338  2.1978  8.2429  1.2642  24.995  4.5662 28.428  2.2235 -3.433498      5.078800  
1 1 1 9  25 4  o 28.613  3.0361 9.8575  1.3874  7.6925  2.7094  10.627  1.6153  25.220  5.5229 32.006  2.5234 -6.786171      6.072106  
1 1 1 9  25 5  o 11.891  3.5245 0.5350  1.3576  2.4354  2.3855  -0.3756 1.6511  14.545  5.6766 9.2375  4.1790 5.307324       7.048982  
1 1 1 9  26 0  o 16.978  4.1748 3.4277  1.2263  3.4277  1.2263  3.4277  1.2263  16.978  4.1748 16.978  4.1748 -0.000000      0.000000  
1 1 1 9  26 1  o 20.127  1.9620 4.2155  0.7803  4.8902  1.0958  3.5214  1.1115  21.832  2.5097 18.423  3.0166 3.409258       3.924038  
1 1 1 9  26 2  o 10.220  4.0651 0.0000  0.0000  ?       ?       0.7055  1.2420  ?       ?      10.220  4.0651 ?              ?         
1 1 1 9  26 3  o 11.145  3.2600 0.7069  1.0500  1.2098  2.1009  0.5395  1.2123  12.649  5.1897 9.6410  3.9467 3.008073       6.519945  
1 1 1 9  26 4  o 26.930  2.9010 7.9593  1.2632  8.9209  2.6756  7.6835  1.4330  26.898  5.1577 26.962  2.6575 -0.6427193E-01 5.802070  
1 1 1 9  26 5  o 41.960  1.8142 18.490  1.3836  19.706  2.5798  17.999  1.6394  42.348  3.0460 41.573  1.9717 0.7750549      3.628436  
1 1 1 9  27 0  o 57.109  1.5142 32.921  1.7268  32.921  1.7268  32.921  1.7268  57.109  1.5142 57.109  1.5142 -0.000000      0.000000  
1 1 1 9  27 1  o 16.829  2.6582 3.2158  0.8744  2.7971  1.2497  3.6173  1.2237  15.620  3.9864 18.038  3.5176 -2.417663      5.316475  
1 1 1 9  27 2  o 33.407  2.1797 12.657  1.1981  10.503  2.4074  13.366  1.3814  30.735  3.9165 36.080  1.9143 -5.345066      4.359303  
1 1 1 9  27 3  o 20.598  2.9972 5.1248  1.0524  4.6318  2.1075  5.2886  1.2147  18.906  5.3393 22.290  2.7248 -3.383572      5.994365  
1 1 1 9  27 4  o 12.866  3.6713 1.7373  1.3299  2.1376  2.6215  1.5986  1.5432  13.719  5.7282 12.014  4.5937 1.705187       7.342601  
1 1 1 9  28 0  o 6.1283  4.0286 0.0324  1.1999  0.0324  1.1999  0.0324  1.1999  6.1283  4.0286 6.1283  4.0286 -0.000000      0.000000  
1 1 1 9  28 1  o 20.673  2.0968 4.6242  0.8621  4.5199  1.2769  4.7116  1.1687  20.368  3.1345 20.978  2.7857 -0.6093197     4.193503  
1 1 1 9  28 2  o 8.9727  2.9553 -0.7855 1.0287  0.4380  2.2253  -1.1181 1.1602  11.225  4.9753 6.7203  3.1907 4.504844       5.910527  
1 1 1 10 1  0  o 235.339 5.4816 555.641 25.769  555.641 25.769  555.641 25.769  235.339 5.4816 235.339 5.4816 -0.000000      0.000000  
1 1 1 10 1  1  o 291.332 4.1311 859.862 22.826  826.047 38.649  877.977 28.287  286.717 6.7399 295.947 4.7791 -9.229614      8.262285  
1 1 1 10 1  2  o 102.015 1.4120 106.541 2.6919  97.166  4.6279  111.335 3.3093  98.534  2.3484 105.497 1.5684 -6.962555      2.823960  
1 1 1 10 1  3  o 85.562  0.9455 73.184  1.6170  69.799  2.2529  76.781  2.3222  83.523  1.3487 87.602  1.3254 -4.078949      1.890970  
1 1 1 10 1  4  o 41.177  0.7428 17.032  0.6079  19.244  0.8601  14.825  0.8592  43.860  0.9805 38.494  1.1160 5.365955       1.485564  
1 1 1 10 1  5  o 70.167  0.8100 49.276  1.1224  49.136  1.7288  49.378  1.4756  70.078  1.2335 70.256  1.0501 -0.1778107     1.619988  
1 1 1 10 1  6  o 136.235 1.4086 184.710 3.7539  190.929 6.0124  180.737 4.8058  138.089 2.1770 134.381 1.7881 3.708481       2.817203  
1 1 1 10 1  7  o 74.259  1.0193 54.702  1.4945  58.128  2.3347  52.325  1.9452  76.208  1.5318 72.311  1.3450 3.896790       2.038539  
1 1 1 10 1  8  o 22.643  3.1875 5.5841  1.3762  6.7002  1.7951  3.9928  2.1434  25.788  3.4806 19.497  5.3411 6.290686       6.375072  
1 1 1 10 1  9  o 66.153  1.3798 44.482  1.7902  40.939  2.7551  47.070  2.3552  63.814  2.1587 68.492  1.7193 -4.677986      2.759696  
1 1 1 10 1  10 o 18.319  3.5854 3.5560  1.3333  4.6982  2.1811  2.8745  1.6847  20.426  5.2959 16.211  4.8347 4.214670       7.170851  
1 1 1 10 1  11 o 12.984  3.6702 1.4347  1.4622  2.3998  2.1736  0.6370  1.9761  14.544  5.4836 11.424  4.8797 3.120001       7.340398  
1 1 1 10 2  0  o 298.161 6.7225 892.501 40.042  892.501 40.042  892.501 40.042  298.161 6.7225 298.161 6.7225 -0.000000      0.000000  
1 1 1 10 2  1  o 213.156 2.3841 454.415 10.156  442.849 14.035  467.128 14.715  210.315 3.3366 215.997 3.4062 -5.682678      4.768183  
1 1 1 10 2  2  o 96.481  1.2669 92.131  2.3149  96.220  4.0155  90.096  2.8330  98.060  2.0475 94.902  1.4926 3.157387       2.533792  
1 1 1 10 2  3  o 238.160 2.5612 569.525 12.199  573.158 17.196  565.844 17.308  238.931 3.5985 237.389 3.6455 1.541901       5.122449  
1 1 1 10 2  4  o 101.136 1.1503 102.379 2.3265  104.665 3.3076  100.140 3.2729  102.254 1.6173 100.018 1.6362 2.235893       2.300628  
1 1 1 10 2  5  o 47.828  0.7891 22.916  0.7537  23.630  1.0486  22.152  1.0840  48.601  1.0788 47.055  1.1518 1.545422       1.578144  
1 1 1 10 2  6  o 71.782  0.8609 51.484  1.2225  51.965  1.8763  51.129  1.6116  72.071  1.3017 71.493  1.1271 0.5781708      1.721854  
1 1 1 10 2  7  o 56.490  1.1394 32.100  1.2769  30.559  1.9043  33.359  1.7213  55.247  1.7235 57.732  1.4907 -2.484501      2.278719  
1 1 1 10 2  8  o 89.521  1.2104 80.476  2.1489  78.870  3.2392  81.738  2.8718  88.710  1.8257 90.333  1.5895 -1.623177      2.420727  
1 1 1 10 2  9  o 52.032  1.5959 27.378  1.6270  26.456  2.5491  28.012  2.1136  51.257  2.4866 52.807  2.0012 -1.550831      3.191839  
1 1 1 10 2  10 o 30.834  2.4806 10.387  1.4008  8.4361  2.3925  11.405  1.7279  28.251  4.2344 33.417  2.5854 -5.166777      4.961296  
1 1 1 10 2  11 o 22.210  3.3765 6.1164  1.5462  3.1195  2.2000  9.0415  2.1735  15.877  5.5772 28.543  3.8074 -12.66606      6.752924  
1 1 1 10 3  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 10 3  1  o 178.950 1.8471 321.471 6.4414  324.988 8.2542  315.992 10.301  180.221 2.2900 177.678 2.8988 2.543106       3.694218  
1 1 1 10 3  2  o 142.266 1.8729 201.836 5.0449  205.234 8.6997  200.114 6.1924  143.135 3.0390 141.397 2.1897 1.737564       3.745721  
1 1 1 10 3  3  o 97.640  1.0701 95.387  2.0895  93.432  2.9349  97.396  2.9755  96.625  1.5187 98.655  1.5080 -2.029297      2.140247  
1 1 1 10 3  4  o 59.030  0.8258 34.905  0.9721  34.291  1.4229  35.443  1.3313  58.541  1.2153 59.519  1.1184 -0.9774895     1.651600  
1 1 1 10 3  5  o 69.811  0.8936 48.759  1.2473  48.650  1.7414  48.873  1.7874  69.731  1.2486 69.890  1.2787 -0.1591034     1.787240  
1 1 1 10 3  6  o 104.589 1.2149 109.499 2.5398  110.393 3.5384  108.549 3.6476  105.031 1.6845 104.147 1.7512 0.8835373      2.429821  
1 1 1 10 3  7  o 34.830  1.6421 12.176  1.1421  11.768  1.6440  12.556  1.5879  34.263  2.3990 35.397  2.2430 -1.134613      3.284261  
1 1 1 10 3  8  o 112.473 1.3642 126.789 2.9965  127.128 4.7871  126.570 3.8424  112.563 2.1264 112.382 1.7095 0.1811905      2.728376  
1 1 1 10 3  9  o 49.465  1.4442 23.927  1.3808  27.084  2.3238  22.204  1.7167  51.897  2.2389 47.034  1.8249 4.863056       2.888425  
1 1 1 10 3  10 o 54.421  1.3968 29.766  1.4678  30.844  2.4324  29.149  1.8408  55.106  2.2070 53.736  1.7128 1.370033       2.793686  
1 1 1 10 3  11 o 14.208  3.8660 2.2447  1.5754  1.3993  2.5611  2.7592  1.9982  13.319  5.6165 15.097  5.3140 -1.777374      7.732015  
1 1 1 10 4  0  o 69.938  1.6344 49.001  2.2833  49.001  2.2833  49.001  2.2833  69.938  1.6344 69.938  1.6344 -0.000000      0.000000  
1 1 1 10 4  1  f 76.883  0.8188 59.878  1.2249  62.718  1.5819  55.628  1.9355  79.190  0.9988 74.576  1.2977 4.613777       1.637574  
1 1 1 10 4  2  o 46.971  0.7809 20.674  0.6774  25.722  1.2769  18.696  0.7992  50.707  1.2591 43.235  0.9242 7.472023       1.561860  
1 1 1 10 4  3  o 108.159 1.4178 115.183 2.8839  111.585 3.4977  122.822 5.0969  105.587 1.6563 110.731 2.3015 -5.143761      2.835514  
1 1 1 10 4  4  o 156.355 1.7445 244.884 5.4524  234.721 7.5955  255.689 7.8317  153.009 2.4821 159.702 2.4520 -6.692993      3.488956  
1 1 1 10 4  5  o 127.558 1.4370 162.920 3.6658  165.033 5.1955  160.824 5.1729  128.382 2.0235 126.733 2.0409 1.649094       2.873940  
1 1 1 10 4  6  o 197.288 2.1717 390.116 8.5612  412.622 12.192  368.221 12.025  202.911 3.0042 191.665 3.1370 11.24648       4.343447  
1 1 1 10 4  7  o 77.190  1.1714 59.667  1.8080  60.338  2.5412  58.979  2.5730  77.630  1.6367 76.749  1.6763 0.8812866      2.342798  
1 1 1 10 4  8  o 77.638  1.3161 60.565  2.0059  59.782  3.1430  61.104  2.6055  77.193  2.0358 78.083  1.6684 -0.8902893     2.632119  
1 1 1 10 4  9  o 128.107 1.4811 165.372 3.5555  163.656 6.2140  166.207 4.3353  127.500 2.4369 128.715 1.6841 -1.214523      2.962159  
1 1 1 10 4  10 o 35.274  2.2097 12.225  1.4223  14.337  2.7037  11.417  1.6724  37.090  3.6448 33.459  2.4993 3.631336       4.419405  
1 1 1 10 4  11 o 13.074  3.7411 0.9040  1.5502  3.4483  2.5753  -0.5418 1.9413  16.351  6.0046 9.7973  4.4640 6.553684       7.482167  
1 1 1 10 5  0  o 44.277  1.1530 19.647  1.0195  19.647  1.0195  19.647  1.0195  44.277  1.1530 44.277  1.1530 -0.000000      0.000000  
1 1 1 10 5  1  o 140.125 1.4133 197.058 3.8780  199.360 5.0150  193.633 6.1162  141.156 1.7764 139.094 2.1986 2.062592       2.826560  
1 1 1 10 5  2  o 25.498  0.8987 5.7118  0.3195  7.6693  0.9089  5.4359  0.3413  27.683  1.6416 23.313  0.7319 4.369579       1.797368  
1 1 1 10 5  3  o 43.860  0.7894 19.461  0.6387  19.816  0.7709  18.683  1.1408  44.509  0.8660 43.212  1.3201 1.297493       1.578771  
1 1 1 10 5  4  o 120.427 1.3691 145.254 3.2975  144.098 4.6458  146.429 4.6813  119.944 1.9366 120.910 1.9358 -0.9661636     2.738255  
1 1 1 10 5  5  o 78.401  0.9763 61.536  1.5280  56.775  2.1472  66.420  2.1748  75.326  1.4253 81.476  1.3346 -6.150124      1.952607  
1 1 1 10 5  6  o 122.742 1.4247 150.680 3.4956  154.302 5.0471  147.341 4.8460  124.158 2.0325 121.326 1.9971 2.831001       2.849483  
1 1 1 10 5  7  o 157.444 1.8458 248.765 5.8108  253.062 8.1843  244.398 8.2516  158.822 2.5766 156.066 2.6436 2.756027       3.691518  
1 1 1 10 5  8  o 34.189  2.5401 12.190  1.6791  14.198  2.2416  9.6245  2.5345  37.552  2.9847 30.825  4.1111 6.727026       5.080296  
1 1 1 10 5  9  o 51.892  1.6643 26.436  1.6754  29.829  2.7909  24.524  2.0949  54.398  2.5653 49.386  2.1209 5.011459       3.328516  
1 1 1 10 5  10 o 15.726  4.2595 1.8810  1.4964  3.1606  3.6456  1.6217  1.6410  18.246  7.0388 13.205  4.7987 5.040576       8.518908  
1 1 1 10 5  11 o 12.894  3.7646 1.1377  1.7091  -0.8653 2.5235  2.8348  2.3229  10.669  4.9478 15.118  5.6752 -4.448778      7.529194  
1 1 1 10 6  0  o 72.176  1.1544 52.196  1.6633  51.968  2.3956  52.407  2.3112  72.021  1.6651 72.330  1.5994 -0.000000      0.000000  
1 1 1 10 6  1  o 94.680  1.2062 90.194  1.9957  90.714  2.3184  88.707  3.9212  95.226  1.2173 94.133  2.0828 1.093506       2.412433  
1 1 1 10 6  2  o 162.006 2.0046 262.293 5.7096  264.834 11.184  261.398 6.6400  162.440 3.4425 161.572 2.0548 0.8671265      4.009129  
1 1 1 10 6  3  o 55.364  0.8573 30.522  0.9088  30.170  1.1289  31.169  1.5318  54.917  1.0278 55.810  1.3723 -0.8935013     1.714534  
1 1 1 10 6  4  o 115.169 1.3265 132.839 3.0553  131.406 4.3180  134.276 4.3236  114.547 1.8848 115.792 1.8670 -1.245583      2.652946  
1 1 1 10 6  5  o 97.305  1.1466 94.809  2.2301  91.275  3.1609  98.310  3.1467  95.498  1.6550 99.113  1.5874 -3.615189      2.293222  
1 1 1 10 6  6  o 111.719 1.3375 124.927 2.9882  125.580 4.2023  124.258 4.2500  112.015 1.8758 111.422 1.9072 0.5930405      2.675018  
1 1 1 10 6  7  o 154.342 1.8074 239.054 5.5783  242.240 7.8645  235.829 7.9135  155.382 2.5307 153.302 2.5810 2.080215       3.614717  
1 1 1 10 6  8  o 88.941  1.3282 79.371  2.3103  78.933  3.6688  79.660  2.9740  88.714  2.0678 89.167  1.6677 -0.4532700     2.656470  
1 1 1 10 6  9  o 42.413  1.7464 18.174  1.3668  18.091  2.4605  18.210  1.6437  42.270  2.9104 42.556  1.9312 -0.2858620     3.492832  
1 1 1 10 6  10 o 32.452  2.4110 11.075  1.3991  10.627  2.6171  11.254  1.6555  31.703  4.1275 33.202  2.4932 -1.498981      4.822083  
1 1 1 10 6  11 o 9.0551  2.9760 -0.4892 1.1174  -1.6225 2.4738  -0.1987 1.2525  9.8520  4.6689 8.2582  3.6916 1.593838       5.952009  
1 1 1 10 7  0  o 91.378  1.4249 83.647  2.6008  84.922  3.7188  82.425  3.6387  92.060  2.0220 90.695  2.0082 -0.000000      0.000000  
1 1 1 10 7  1  o 21.626  0.5827 4.6506  0.2497  4.4883  0.3291  4.8711  0.3835  21.184  0.7767 22.068  0.8689 -0.8844967     1.165455  
1 1 1 10 7  2  f 170.710 2.1373 293.376 6.3799  290.019 12.534  294.550 7.4119  169.925 3.6881 171.495 2.1610 -1.569885      4.274599  
1 1 1 10 7  3  o 121.187 1.5966 145.321 3.6783  141.418 4.5159  153.016 6.3407  118.834 1.9001 123.539 2.5663 -4.704681      3.193134  
1 1 1 10 7  4  o 271.373 3.0295 741.297 16.436  731.053 22.865  752.250 23.643  269.453 4.2428 273.294 4.3256 -3.841644      6.059041  
1 1 1 10 7  5  o 69.963  0.9633 48.972  1.3457  45.295  1.8837  52.804  1.9230  67.280  1.3999 72.646  1.3235 -5.365616      1.926516  
1 1 1 10 7  6  o 165.916 1.9234 275.795 6.3824  274.429 9.0161  277.167 9.0362  165.503 2.7238 166.328 2.7164 -0.8245392     3.846807  
1 1 1 10 7  7  o 154.447 1.8287 239.281 5.6476  242.996 8.0858  235.742 7.8915  155.614 2.5980 153.279 2.5742 2.335632       3.657380  
1 1 1 10 7  8  o 85.776  1.2517 72.495  2.0935  79.084  3.4207  68.550  2.6471  88.824  1.9255 82.727  1.5999 6.096382       2.503472  
1 1 1 10 7  9  f 14.840  3.9008 1.8412  1.6056  0.3724  2.6074  2.7384  2.0378  13.339  5.6481 16.341  5.3817 -3.001404      7.801517  
1 1 1 10 7  10 o 60.311  1.3875 36.436  1.5350  38.192  2.8256  35.700  1.8283  61.152  2.3103 59.470  1.5372 1.681824       2.774979  
1 1 1 10 7  11 o 11.918  3.4684 1.3325  1.2455  0.7252  2.5374  1.5252  1.4295  12.021  5.3222 11.815  4.4488 0.2053862      6.936717  
1 1 1 10 8  0  o 97.080  1.5132 94.433  2.9335  94.974  4.2185  93.926  4.0821  97.347  2.1691 96.813  2.1105 -0.000000      0.000000  
1 1 1 10 8  1  o 138.152 1.3696 190.581 3.7274  188.210 4.8532  193.992 5.8203  137.121 1.7697 139.184 2.0909 -2.062424      2.739250  
1 1 1 10 8  2  o 177.016 2.1891 311.603 6.7839  320.233 13.432  308.648 7.8600  178.505 3.7625 175.528 2.2390 2.976166       4.378249  
1 1 1 10 8  3  o 105.873 1.1730 112.208 2.4831  108.557 3.4907  115.948 3.5331  104.128 1.6761 107.617 1.6415 -3.489120      2.346063  
1 1 1 10 8  4  o 76.453  0.9559 58.486  1.4615  57.381  2.0614  59.603  2.0724  75.727  1.3610 77.180  1.3426 -1.452728      1.911790  
1 1 1 10 8  5  o 52.377  1.1661 27.756  1.2030  25.457  1.8234  29.528  1.6009  50.432  1.8078 54.323  1.4735 -3.891567      2.332207  
1 1 1 10 8  6  o 59.239  1.2461 35.152  1.4714  34.769  2.1651  35.481  2.0058  58.936  1.8368 59.541  1.6844 -0.6050491     2.492186  
1 1 1 10 8  7  o 72.806  1.2535 53.247  1.8188  50.548  2.6429  55.675  2.5068  71.043  1.8601 74.569  1.6809 -3.526161      2.507067  
1 1 1 10 8  8  o 12.254  3.6896 -0.2921 1.6224  -1.3517 2.1803  1.0226  2.4287  10.406  4.7384 14.102  5.6567 -3.695770      7.379115  
1 1 1 10 8  9  o 43.620  1.8676 19.334  1.6214  18.998  2.4022  19.615  2.1975  43.238  2.7779 44.002  2.4970 -0.7640839     3.735208  
1 1 1 10 8  10 o 31.772  2.2292 10.279  1.3160  11.270  2.3851  9.8457  1.5779  32.612  3.6568 30.932  2.5505 1.679707       4.458415  
1 1 1 10 8  11 o 12.462  3.4327 1.6398  1.3537  -0.2728 2.3214  2.6254  1.6664  10.584  4.8426 14.341  4.8666 -3.757389      6.865452  
1 1 1 10 9  0  o 48.056  0.8436 23.152  0.8093  23.566  1.1338  22.722  1.1556  48.497  1.1705 47.615  1.2153 -0.000000      0.000000  
1 1 1 10 9  1  o 26.782  0.5464 7.1464  0.2886  7.0103  0.3764  7.3405  0.4496  26.475  0.7110 27.090  0.8298 -0.6153393     1.092749  
1 1 1 10 9  2  o 173.416 2.2671 300.891 7.4710  305.413 12.778  298.543 9.2088  174.294 3.6658 172.539 2.6686 1.754883       4.534264  
1 1 1 10 9  3  o 39.230  0.6877 15.437  0.5381  14.435  0.7712  16.388  0.7512  37.986  1.0152 40.474  0.9279 -2.488735      1.375373  
1 1 1 10 9  4  o 42.296  1.1552 17.991  0.9660  17.288  1.4662  18.531  1.2840  41.559  1.7641 43.033  1.4919 -1.474159      2.310313  
1 1 1 10 9  5  o 34.549  1.5567 11.752  1.0468  12.789  1.7180  11.140  1.3202  35.737  2.4037 33.361  1.9786 2.375969       3.113332  
1 1 1 10 9  6  o 94.541  1.2572 89.494  2.3767  89.175  3.3878  89.802  3.3352  94.375  1.7949 94.708  1.7608 -0.3332672     2.514338  
1 1 1 10 9  7  o 52.675  2.0169 26.086  1.6283  30.676  3.9984  25.173  1.7829  55.214  3.6208 50.135  1.7781 5.079311       4.033812  
1 1 1 10 9  8  o 21.203  3.5223 4.9292  1.4367  4.1747  2.3784  5.3626  1.8027  19.813  5.6969 22.594  4.1440 -2.781586      7.044678  
1 1 1 10 9  9  o 17.837  3.6080 3.2139  1.4293  5.1622  2.1503  1.6717  1.9131  21.747  5.0384 13.926  5.1656 7.821006       7.215926  
1 1 1 10 9  10 o 12.684  3.4670 1.3441  1.3091  0.0199  2.1523  2.1217  1.6493  11.324  4.9664 14.045  4.8389 -2.720961      6.934018  
1 1 1 10 10 0  o 112.381 1.5191 128.115 3.2261  131.568 3.9925  121.620 5.4759  114.630 1.7424 110.132 2.4889 -0.000000      0.000000  
1 1 1 10 10 1  o 41.715  0.5569 17.429  0.4486  17.319  0.7363  17.493  0.5658  41.610  0.8848 41.821  0.6764 -0.2115288     1.113720  
1 1 1 10 10 2  o 202.301 2.5177 411.509 8.9978  411.459 17.443  411.527 10.503  202.035 4.3167 202.568 2.5925 -0.5334473     5.035402  
1 1 1 10 10 3  o 36.416  0.7807 13.632  0.5295  12.232  0.9119  14.344  0.6503  34.963  1.3041 37.868  0.8587 -2.904922      1.561385  
1 1 1 10 10 4  o 128.160 1.5453 164.424 3.9523  163.405 5.4067  165.593 5.7919  127.739 2.1163 128.580 2.2523 -0.8404083     3.090525  
1 1 1 10 10 5  o 104.385 1.3560 109.046 2.8304  108.421 3.9624  109.697 4.0444  104.080 1.9035 104.690 1.9316 -0.6096191     2.711915  
1 1 1 10 10 6  o 107.373 1.3471 115.550 2.8912  111.948 4.1088  119.083 4.0691  105.711 1.9434 109.035 1.8660 -3.324089      2.694173  
1 1 1 10 10 7  o 21.475  2.7971 4.8040  1.1440  4.5035  1.8131  5.0027  1.4746  20.672  4.5102 22.278  3.3095 -1.605509      5.594137  
1 1 1 10 10 8  o 12.345  3.3966 1.0010  1.2130  0.3470  1.9471  1.4158  1.5506  11.828  4.9375 12.863  4.6656 -1.034355      6.793159  
1 1 1 10 10 9  o 20.779  3.2503 5.7447  1.3799  1.2023  2.5542  7.6168  1.6398  14.250  5.7658 27.308  3.0023 -13.05831      6.500677  
1 1 1 10 10 10 f 33.477  2.0343 11.517  1.3347  13.250  2.1615  10.449  1.6968  35.353  3.0570 31.601  2.6848 3.752949       4.068587  
1 1 1 10 11 0  o 75.008  1.0630 56.038  1.5590  54.857  1.9978  57.876  2.4931  74.014  1.3506 76.001  1.6418 -0.000000      0.000000  
1 1 1 10 11 1  o 78.912  0.8636 62.465  1.3248  61.650  2.1346  62.976  1.6895  78.486  1.3599 79.338  1.0648 -0.8520355     1.727110  
1 1 1 10 11 2  o 90.520  1.2200 83.654  1.9580  78.508  3.7155  85.632  2.3038  88.529  2.0984 92.510  1.2452 -3.980782      2.440064  
1 1 1 10 11 3  o 67.600  0.7796 44.983  1.0230  48.682  1.6894  42.841  1.2854  69.757  1.2109 65.443  0.9821 4.313866       1.559127  
1 1 1 10 11 4  o 87.960  1.4035 79.024  2.3348  82.626  2.9046  72.445  3.9252  90.867  1.5982 85.053  2.3075 5.814423       2.806934  
1 1 1 10 11 5  o 83.526  1.1904 69.725  1.9872  72.830  2.8706  66.868  2.7538  85.309  1.6825 81.743  1.6844 3.566360       2.380751  
1 1 1 10 11 6  o 106.428 1.2970 113.329 2.6793  114.058 4.3559  112.885 3.3981  106.681 2.0415 106.176 1.6002 0.5051727      2.593956  
1 1 1 10 11 7  o 83.234  1.1956 69.417  1.9277  69.451  3.1451  69.397  2.4397  83.228  1.8895 83.239  1.4655 -0.1114655E-01 2.391178  
1 1 1 10 11 8  o 46.865  1.8914 20.959  1.6743  25.755  3.0092  18.808  2.0151  50.495  2.9797 43.235  2.3304 7.259529       3.782755  
1 1 1 10 11 9  o 13.559  3.4721 1.3019  1.1733  2.9989  2.1119  0.5443  1.4111  16.652  5.4787 10.466  4.2668 6.186428       6.944247  
1 1 1 10 11 10 o 20.733  3.1780 5.8026  1.2676  2.8908  2.2546  7.1485  1.5329  15.537  5.6269 25.929  2.9559 -10.39205      6.356008  
1 1 1 10 12 0  o 68.077  1.0085 46.710  1.3428  47.901  1.7426  44.970  2.1067  69.165  1.2607 66.988  1.5744 -0.000000      0.000000  
1 1 1 10 12 1  o 76.005  0.7614 57.761  1.1570  59.173  1.6604  56.429  1.6131  76.907  1.0795 75.103  1.0739 1.804466       1.522721  
1 1 1 10 12 2  o 81.339  1.1537 65.553  1.8305  69.155  2.9685  63.343  2.3251  83.117  1.7857 79.562  1.4612 3.555603       2.307375  
1 1 1 10 12 3  o 116.404 1.3680 135.738 3.1829  139.443 4.4700  131.929 4.5332  118.019 1.8937 114.789 1.9746 3.229538       2.735914  
1 1 1 10 12 4  o 79.509  1.3827 61.923  2.0656  59.492  2.4985  67.173  3.6715  77.107  1.6201 81.910  2.2412 -4.803314      2.765445  
1 1 1 10 12 5  o 26.032  2.0225 6.9925  1.0200  5.7995  1.5661  7.8712  1.3441  24.037  3.2577 28.027  2.3979 -3.990162      4.045067  
1 1 1 10 12 6  o 22.092  2.9003 5.6774  1.2421  1.6879  1.8310  9.0786  1.6906  14.106  5.0745 30.078  2.8103 -15.97236      5.800681  
1 1 1 10 12 7  o 62.953  1.1666 38.957  1.4328  42.986  2.3419  36.547  1.8113  65.496  1.7878 60.410  1.4992 5.085625       2.333219  
1 1 1 10 12 8  o 26.528  2.7806 7.1826  1.4719  7.8797  2.1559  6.5739  2.0144  27.736  3.8864 25.320  3.9779 2.416536       5.561263  
1 1 1 10 12 9  o 13.003  3.3747 1.5562  1.1478  1.0037  1.9052  1.8710  1.4381  12.498  5.0116 13.507  4.5209 -1.009229      6.749441  
1 1 1 10 12 10 o 22.554  2.9320 5.8026  1.2414  6.0709  2.0714  5.6523  1.5508  22.379  4.7695 22.730  3.4114 -0.3506889     5.863952  
1 1 1 10 13 0  o 89.944  1.2724 80.934  2.1980  80.663  2.7500  81.414  3.6574  89.757  1.5329 90.132  2.0312 -0.000000      0.000000  
1 1 1 10 13 1  o 191.222 1.8426 366.430 7.0462  367.068 9.9021  365.776 10.029  191.393 2.5868 191.050 2.6247 0.3429108      3.685195  
1 1 1 10 13 2  o 51.445  0.8699 26.288  0.8872  27.861  1.3625  25.131  1.1690  52.769  1.2910 50.120  1.1661 2.649006       1.739735  
1 1 1 10 13 3  o 125.016 1.4981 156.489 3.7447  161.226 5.3054  151.786 5.2863  126.903 2.0903 123.128 2.1466 3.774826       2.996256  
1 1 1 10 13 4  o 161.766 2.3311 265.131 7.1432  271.228 8.8446  253.695 12.113  164.541 2.6877 158.990 3.8095 5.551788       4.662145  
1 1 1 10 13 5  o 50.354  1.2843 25.415  1.2908  23.395  1.8161  27.477  1.8349  48.328  1.8790 52.380  1.7515 -4.052094      2.568699  
1 1 1 10 13 6  o 54.595  1.5488 30.027  1.5768  29.501  2.7772  30.277  1.9154  54.213  2.5614 54.976  1.7420 -0.7630043     3.097615  
1 1 1 10 13 7  o 58.638  1.3089 33.458  1.4049  37.124  2.6329  31.998  1.6612  60.776  2.1660 56.501  1.4700 4.274780       2.617775  
1 1 1 10 13 8  o 30.504  2.0255 8.8899  1.1358  10.952  2.1535  8.0952  1.3369  32.723  3.2904 28.286  2.3631 4.436741       4.051091  
1 1 1 10 13 9  o 11.038  3.1752 0.7039  1.1023  -0.2020 1.9016  1.1623  1.3527  10.539  4.6444 11.538  4.3309 -0.9982328     6.350358  
1 1 1 10 13 10 o 13.676  3.3599 2.3054  1.2313  0.7265  2.0593  3.1839  1.5361  11.378  4.9233 15.973  4.5736 -4.594558      6.719895  
1 1 1 10 14 0  o 106.941 1.5080 114.881 3.0907  115.648 3.8661  113.523 5.1448  107.467 1.7999 106.416 2.4201 -0.000000      0.000000  
1 1 1 10 14 1  o 77.109  0.7975 59.481  1.2298  59.378  1.7336  59.586  1.7449  77.042  1.1251 77.176  1.1304 -0.1342850     1.594939  
1 1 1 10 14 2  o 39.174  1.0723 15.369  0.8390  16.238  1.1857  14.498  1.1875  40.284  1.4716 38.064  1.5599 2.220573       2.144524  
1 1 1 10 14 3  o 143.830 1.7036 206.846 4.8954  213.742 7.1233  200.675 6.7390  146.095 2.4379 141.564 2.3802 4.531326       3.407148  
1 1 1 10 14 4  f 51.920  1.3292 26.795  1.3663  25.705  1.7930  28.304  2.1097  50.673  1.7692 53.166  1.9841 -2.493397      2.658339  
1 1 1 10 14 5  o 84.000  1.2007 70.514  2.0066  69.262  2.6923  72.079  3.0098  83.168  1.6186 84.831  1.7740 -1.663536      2.401428  
1 1 1 10 14 6  o 91.431  4.0218 83.927  6.9455  90.985  12.190  80.534  8.4515  93.885  6.4919 88.977  4.7493 4.908508       8.043662  
1 1 1 10 14 7  o 55.010  1.3147 30.913  1.3037  29.136  2.4099  31.649  1.5501  53.824  2.2386 56.196  1.3792 -2.372063      2.629373  
1 1 1 10 14 8  o 39.299  1.6045 15.523  1.2150  15.966  2.0203  15.273  1.5207  39.679  2.5458 38.919  1.9537 0.7601318      3.209063  
1 1 1 10 14 9  o 15.836  3.5219 2.9222  1.3027  1.6972  2.0967  3.6924  1.6626  13.715  5.3283 17.957  4.6070 -4.241985      7.043817  
1 1 1 10 14 10 o 15.987  3.5228 3.2576  1.1989  3.7155  2.0834  3.0309  1.4659  16.449  5.4416 15.525  4.4753 0.9243307      7.045521  
1 1 1 10 15 0  o 106.071 1.5387 113.545 3.1186  115.619 3.8987  109.860 5.1965  107.458 1.8152 104.685 2.4851 -0.000000      0.000000  
1 1 1 10 15 1  o 91.156  0.9130 83.109  1.6639  79.951  2.3350  86.367  2.3717  89.397  1.3060 92.915  1.2763 -3.518425      1.826039  
1 1 1 10 15 2  o 191.983 2.7395 370.645 10.160  366.968 16.644  372.828 12.827  191.132 4.3540 192.833 3.3259 -1.701096      5.478932  
1 1 1 10 15 3  o 141.197 1.7116 199.735 4.8319  201.845 6.7713  197.546 6.8971  141.960 2.3849 140.434 2.4556 1.526459       3.423177  
1 1 1 10 15 4  o 37.280  1.7970 14.078  1.2313  14.294  1.4810  13.593  2.2163  37.773  1.9604 36.788  3.0122 0.9842758      3.593930  
1 1 1 10 15 5  o 87.444  1.6530 77.134  2.7089  78.053  3.3088  75.265  4.7175  88.277  1.8741 86.610  2.7234 1.667702       3.305916  
1 1 1 10 15 6  o 46.721  1.3132 19.905  1.1290  27.064  2.1693  17.246  1.3222  51.949  2.0879 41.493  1.5933 10.45543       2.626403  
1 1 1 10 15 7  o 31.918  2.0450 10.317  1.1595  10.259  2.2231  10.338  1.3590  31.776  3.4980 32.059  2.1195 -0.2828293     4.090047  
1 1 1 10 15 8  o 31.426  2.1325 10.535  1.2192  9.2016  2.1612  11.157  1.4766  29.712  3.6369 33.140  2.2278 -3.427429      4.265003  
1 1 1 10 15 9  o 18.745  3.4125 4.0382  1.1757  4.6036  2.3011  3.8385  1.3677  19.086  5.6413 18.403  3.8413 0.6831837      6.824966  
1 1 1 10 16 0  o 9.8200  3.4721 1.3238  0.7447  1.2237  0.8596  1.6249  1.4910  9.1267  4.2576 10.513  5.4858 -0.000000      0.000000  
1 1 1 10 16 1  o 179.801 1.6181 324.037 5.7924  320.023 8.5826  327.394 7.8497  178.765 2.4005 180.836 2.1704 -2.070496      3.236222  
1 1 1 10 16 2  o 92.834  1.4933 85.795  2.6408  87.902  4.5044  84.692  3.2598  93.681  2.4041 91.988  1.7719 1.692703       2.986500  
1 1 1 10 16 3  o 72.576  1.0918 52.728  1.5846  53.551  2.2444  51.909  2.2375  73.141  1.5343 72.010  1.5536 1.131218       2.183514  
1 1 1 10 16 4  o 123.166 1.5747 152.066 3.8782  152.051 5.4304  152.081 5.5405  123.163 2.2046 123.169 2.2491 -0.6263733E-02 3.149395  
1 1 1 10 16 5  o 80.550  1.2674 65.044  2.0397  64.959  2.8222  65.136  2.9513  80.500  1.7529 80.601  1.8308 -0.1010132     2.534714  
1 1 1 10 16 6  o 96.495  1.3404 93.505  2.5867  92.663  3.6322  94.373  3.6848  96.055  1.8907 96.935  1.9006 -0.8799438     2.680893  
1 1 1 10 16 7  o 56.462  1.2050 31.655  1.2642  33.202  2.2769  30.965  1.5200  57.386  1.9839 55.538  1.3684 1.848064       2.410041  
1 1 1 10 16 8  o 21.066  3.3331 5.6049  1.1610  3.3609  2.6442  6.1409  1.2923  17.636  6.1220 24.496  2.6378 -6.859219      6.666142  
1 1 1 10 16 9  o 22.506  3.1993 6.0224  1.1623  5.8090  2.5088  6.0807  1.3115  21.050  5.7838 23.962  2.7366 -2.912069      6.398530  
1 1 1 10 17 0  o 107.213 1.5965 116.130 3.2909  118.777 4.1522  111.659 5.3968  108.904 1.9077 105.521 2.5606 -0.000000      0.000000  
1 1 1 10 17 1  o 48.006  1.0396 23.119  0.9297  22.909  1.6446  23.218  1.1271  47.839  1.7189 48.173  1.1698 -0.3340416     2.079162  
1 1 1 10 17 2  o 71.874  1.3760 51.044  1.7993  53.434  3.3642  50.086  2.1295  73.013  2.3039 70.736  1.5052 2.276550       2.752022  
1 1 1 10 17 3  o 93.163  1.2559 86.715  2.3320  89.506  3.4659  84.406  3.1524  94.524  1.8333 91.802  1.7169 2.722130       2.511761  
1 1 1 10 17 4  o 107.080 1.4471 114.818 3.0965  112.497 4.2779  117.373 4.4880  105.948 2.0189 108.213 2.0737 -2.265274      2.894141  
1 1 1 10 17 5  o 49.516  2.2295 24.603  2.1722  19.035  2.9667  31.039  3.1893  43.467  3.4127 55.566  2.8699 -12.09906      4.458954  
1 1 1 10 17 6  o 110.067 1.4779 121.755 3.2526  125.138 4.6070  118.392 4.5928  111.598 2.0641 108.535 2.1158 3.063019       2.955890  
1 1 1 10 17 7  o 10.908  3.1851 0.5740  1.0237  -0.3284 2.1496  0.8387  1.1642  11.293  4.9580 10.523  3.9997 0.7703533      6.370223  
1 1 1 10 17 8  o 27.365  2.0861 7.2501  1.0627  9.3020  1.9777  6.4171  1.2601  29.758  3.3230 24.971  2.5230 4.786354       4.172296  
1 1 1 10 17 9  o 16.012  3.6933 2.9278  1.0416  4.0231  3.0417  2.7823  1.1087  16.597  6.4239 15.428  3.6463 1.169084       7.386596  
1 1 1 10 18 0  o 29.954  1.8251 9.0944  0.9580  8.9878  1.1216  9.3818  1.8421  29.787  1.8985 30.120  3.1177 -0.000000      0.000000  
1 1 1 10 18 1  o 104.564 1.1279 108.889 2.2349  111.306 3.8526  107.663 2.7437  105.413 1.8274 103.715 1.3227 1.697769       2.255874  
1 1 1 10 18 2  o 28.327  3.1440 10.404  1.2189  5.3599  2.7301  11.660  1.3622  22.543  5.9626 34.112  1.9966 -11.56912      6.288002  
1 1 1 10 18 3  o 77.635  1.9982 60.532  3.0912  60.055  4.5617  60.937  4.2035  77.340  2.9491 77.931  2.6969 -0.5914612     3.996315  
1 1 1 10 18 4  o 55.862  1.3618 31.554  1.5045  26.316  2.1381  36.690  2.1173  51.219  2.0872 60.505  1.7497 -9.286839      2.723572  
1 1 1 10 18 5  o 55.422  1.8288 30.783  1.9653  30.234  2.4810  31.707  3.2199  54.816  2.2631 56.029  2.8734 -1.213535      3.657595  
1 1 1 10 18 6  o 71.041  1.2552 50.792  1.7814  50.231  2.5726  51.310  2.4691  70.653  1.8206 71.429  1.7284 -0.7764969     2.510349  
1 1 1 10 18 7  o 9.9541  3.2935 -1.7198 1.4958  -1.4147 2.7175  -1.8525 1.7916  11.427  5.2331 8.4814  4.0005 2.945465       6.587039  
1 1 1 10 18 8  o 27.629  1.9253 7.1192  0.9287  9.9720  1.9581  6.2911  1.0549  30.549  3.2048 24.709  2.1347 5.839649       3.850654  
1 1 1 10 19 0  o 66.585  1.1951 44.133  1.5236  43.360  1.8935  45.553  2.5658  65.786  1.4407 67.384  1.9072 -0.000000      0.000000  
1 1 1 10 19 1  o 93.169  1.2335 86.543  2.2599  88.945  3.5573  84.918  2.9263  94.238  1.8874 92.101  1.5887 2.137650       2.466981  
1 1 1 10 19 2  o 135.394 2.0672 186.689 5.3570  175.006 8.8320  193.489 6.7380  131.902 3.3479 138.886 2.4257 -6.983856      4.134343  
1 1 1 10 19 3  o 152.879 1.8673 234.965 5.7085  235.040 8.1471  234.893 8.0009  152.896 2.6642 152.863 2.6170 0.3344727E-01  3.734582  
1 1 1 10 19 4  o 52.521  1.3550 27.686  1.4204  25.480  1.9960  29.949  2.0218  50.395  1.9804 54.648  1.8499 -4.252831      2.709977  
1 1 1 10 19 5  o 80.027  1.5193 65.973  2.2938  69.615  2.8553  59.346  3.8519  83.295  1.7139 76.759  2.5091 6.535873       3.038604  
1 1 1 10 19 6  o 25.198  2.7198 6.7151  1.3166  7.7704  1.8287  5.5794  1.8970  27.557  3.3180 22.840  4.3104 4.716928       5.439569  
1 1 1 10 19 7  o 20.557  3.2932 4.7871  1.3219  4.2582  1.9530  5.2344  1.7959  19.327  5.0115 21.787  4.2738 -2.460249      6.586435  
1 1 1 10 19 8  o 13.568  3.7890 1.9251  1.5419  -0.2494 3.1932  2.5863  1.7607  12.460  5.6923 14.675  5.0025 -2.214243      7.578059  
1 1 1 10 20 0  o 56.784  1.4053 32.327  1.5938  32.327  1.5938  32.327  1.5938  56.784  1.4053 56.784  1.4053 -0.000000      0.000000  
1 1 1 10 20 1  o 78.545  0.9320 61.599  1.4543  60.297  1.9380  63.277  2.2003  77.604  1.2487 79.487  1.3841 -1.883430      1.864088  
1 1 1 10 20 2  o 125.033 1.9348 159.389 4.6510  148.673 7.5788  165.864 5.8908  121.515 3.1185 128.550 2.2912 -7.034920      3.869696  
1 1 1 10 20 3  o 59.338  1.2538 35.317  1.4870  36.145  2.0819  34.455  2.1247  60.052  1.7334 58.624  1.8121 1.427055       2.507684  
1 1 1 10 20 4  o 69.388  1.2387 48.180  1.7165  45.771  2.3520  50.925  2.5106  67.539  1.7412 71.236  1.7622 -3.697578      2.477341  
1 1 1 10 20 5  o 56.392  1.5570 31.852  1.7203  30.842  2.2049  33.422  2.7500  55.310  1.9933 57.474  2.3924 -2.163818      3.113977  
1 1 1 10 20 6  o 14.292  3.5070 1.7317  1.3319  3.3968  1.9457  0.2635  1.8270  17.482  5.1922 11.102  4.7157 6.379916       7.013988  
1 1 1 10 20 7  o 44.439  2.0136 19.931  1.7315  23.440  2.9185  18.026  2.1509  47.182  3.0928 41.696  2.5792 5.485748       4.027167  
1 1 1 10 20 8  o 30.906  2.2649 10.582  1.3905  9.2725  1.9627  11.901  1.9703  28.786  3.4091 33.026  2.9829 -4.240429      4.529842  
1 1 1 10 21 0  o 76.315  1.6750 58.376  2.5539  58.376  2.5539  58.376  2.5539  76.315  1.6750 76.315  1.6750 -0.000000      0.000000  
1 1 1 10 21 1  o 144.549 2.3321 207.126 5.6115  216.523 12.000  204.497 6.3484  146.330 4.1002 142.767 2.2233 3.562576       4.664207  
1 1 1 10 21 2  o 67.800  1.4300 45.421  1.6126  47.491  3.4549  44.844  1.8234  68.696  2.5146 66.904  1.3627 1.792404       2.860083  
1 1 1 10 21 3  o 8.8344  2.7748 -0.9231 1.0689  -2.7211 1.6668  0.3326  1.3930  7.4622  3.6123 10.207  4.2130 -2.744393      5.549620  
1 1 1 10 21 4  o 14.703  3.2714 2.2321  1.0736  2.0914  1.5653  2.3570  1.4752  14.403  4.7167 15.003  4.5343 -0.5996656     6.542718  
1 1 1 10 21 5  o 17.519  3.9413 3.2098  1.4640  3.1593  1.7384  3.3328  2.7152  17.065  4.8588 17.974  6.2071 -0.9083214     7.882616  
1 1 1 10 21 6  o 30.644  2.4441 10.141  1.4176  10.967  1.7914  8.7584  2.3186  32.624  2.7455 28.664  4.0444 3.959772       4.888216  
1 1 1 10 21 7  o 22.349  2.9667 5.7106  1.2940  6.5816  1.8683  4.9076  1.7938  24.351  3.8362 20.348  4.5264 4.002914       5.933358  
1 1 1 10 22 0  o 35.893  2.0066 13.035  1.4311  13.035  1.4311  13.035  1.4311  35.893  2.0066 35.893  2.0066 -0.000000      0.000000  
1 1 1 10 22 1  f 62.637  1.4594 39.670  1.5608  38.968  3.1710  39.894  1.7930  62.187  2.5495 63.087  1.4210 -0.9002762     2.918821  
1 1 1 10 22 2  o 81.588  1.4728 0.0000  0.0000  ?       ?       66.729  2.4033  ?       ?      81.588  1.4728 ?              ?         
1 1 1 10 22 3  o 20.399  3.0116 4.4486  1.1889  4.7222  1.6648  4.1639  1.6985  21.095  4.0921 19.704  4.4196 1.390900       6.023180  
1 1 1 10 22 4  o 10.912  3.1772 0.4651  1.1181  0.3968  1.5511  0.5389  1.6130  10.701  4.4332 11.122  4.5526 -0.4208431     6.354464  
1 1 1 10 22 5  o 19.396  3.0475 4.1489  1.2062  5.8596  1.6955  2.3955  1.7165  23.738  3.5712 15.054  4.9393 8.683790       6.095079  
1 1 1 10 22 6  o 16.803  3.9358 2.8885  1.4475  2.0346  1.7182  4.9770  2.6870  13.772  4.9195 19.834  6.1450 -6.062443      7.871613  
1 1 1 10 22 7  o 18.437  3.7105 4.8886  1.5815  2.5319  2.6631  6.1725  1.9656  14.442  5.8702 22.432  4.5399 -7.990428      7.420959  
1 1 1 10 23 0  o 53.061  1.5123 28.269  1.6020  28.269  1.6020  28.269  1.6020  53.061  1.5123 53.061  1.5123 -0.000000      0.000000  
1 1 1 10 23 1  o 53.983  1.0317 29.267  1.1123  28.682  1.6066  29.806  1.5416  53.459  1.5026 54.507  1.4141 -1.048985      2.063384  
1 1 1 10 23 2  o 71.961  1.3970 0.0000  0.0000  ?       ?       51.992  2.0105  ?       ?      71.961  1.3970 ?              ?         
1 1 1 10 23 3  o 45.250  1.6836 20.492  1.4161  21.353  2.5429  20.105  1.7049  45.835  2.7740 44.665  1.9086 1.169861       3.367153  
1 1 1 10 23 4  o 48.178  1.6784 24.397  1.5056  21.362  2.5675  25.988  1.8588  45.648  2.8123 50.708  1.8328 -5.060234      3.356859  
1 1 1 10 23 5  o 49.111  1.3113 24.514  1.2853  24.292  1.8739  24.711  1.7663  48.875  1.9171 49.347  1.7896 -0.4729729     2.622572  
1 1 1 10 23 6  o 26.234  2.5633 7.5298  1.3261  7.2481  1.7262  7.9355  2.0715  25.822  3.3425 26.645  3.8871 -0.8234749     5.126588  
1 1 1 10 24 0  o 35.210  1.8658 12.546  1.3061  12.546  1.3061  12.546  1.3061  35.210  1.8658 35.210  1.8658 -0.000000      0.000000  
1 1 1 10 24 1  o 40.581  1.1255 16.534  0.9121  15.324  1.2667  17.836  1.3144  39.038  1.6225 42.124  1.5602 -3.086327      2.250927  
1 1 1 10 24 2  o 58.814  1.3598 0.0000  0.0000  ?       ?       34.756  1.5995  ?       ?      58.814  1.3598 ?              ?         
1 1 1 10 24 3  f 49.122  1.6578 25.201  1.5275  22.529  2.5852  26.635  1.8933  46.909  2.7555 51.336  1.8440 -4.426880      3.315615  
1 1 1 10 24 4  o 39.303  1.8771 16.923  1.2971  13.675  2.3710  18.311  1.5495  36.127  3.2815 42.479  1.8239 -6.351444      3.754288  
1 1 1 10 24 5  o 28.654  2.9257 8.6123  1.4709  10.576  2.9775  7.9783  1.6917  29.983  4.9654 27.324  3.0957 2.658659       5.851330  
1 1 1 10 24 6  o 13.462  3.8984 1.9158  1.7103  0.9155  2.3922  2.9618  2.4462  12.004  5.2505 14.920  5.7637 -2.916159      7.796716  
1 1 1 10 25 0  o 4.8825  3.4508 -1.2391 1.2627  -1.2391 1.2627  -1.2391 1.2627  4.8825  3.4508 4.8825  3.4508 -0.000000      0.000000  
1 1 1 10 25 1  o 54.554  1.0010 30.058  1.0881  28.048  1.5713  31.911  1.5083  52.777  1.4886 56.332  1.3387 -3.555229      2.002030  
1 1 1 10 25 2  o 20.977  2.9974 0.0000  0.0000  ?       ?       4.5372  1.2576  ?       ?      20.977  2.9974 ?              ?         
1 1 1 10 25 3  o 25.109  2.5924 6.8699  1.0136  6.5718  2.1871  6.9514  1.1438  24.137  4.6981 26.081  2.1929 -1.943787      5.184718  
1 1 1 10 25 4  o 12.048  3.4361 1.2003  1.2590  0.6596  2.1541  1.4808  1.5516  11.858  5.0809 12.237  4.6274 -0.3797026     6.872297  
1 1 1 10 25 5  o 10.997  3.3721 0.5351  1.2287  1.1898  2.3831  0.2980  1.4341  12.470  5.3437 9.5235  4.1145 2.946396       6.744178  
1 1 1 10 26 0  o 57.307  1.4971 33.072  1.7133  33.072  1.7133  33.072  1.7133  57.307  1.4971 57.307  1.4971 -0.000000      0.000000  
1 1 1 10 26 1  o 10.059  3.1252 0.0728  1.0742  -0.7048 2.2542  0.3013  1.2219  10.785  4.8808 9.3320  3.9045 1.453135       6.250397  
1 1 1 10 26 2  o 31.697  1.9172 0.0000  0.0000  ?       ?       10.254  1.2154  ?       ?      31.697  1.9172 ?              ?         
1 1 1 10 26 3  o 16.762  3.3108 3.2616  1.0461  3.4919  2.1342  3.1888  1.2001  16.741  5.5075 16.783  3.6760 -0.4237175E-01 6.621607  
1 1 1 10 26 4  o 13.059  3.5515 1.7465  1.2504  2.6408  2.1465  1.2871  1.5383  14.584  5.4593 11.534  4.5441 3.049809       7.103043  
1 1 1 10 27 0  o 53.974  1.4992 29.433  1.6156  29.433  1.6156  29.433  1.6156  53.974  1.4992 53.974  1.4992 -0.000000      0.000000  
1 1 1 10 27 1  o 16.293  2.4359 3.0095  0.7805  3.6211  1.0613  2.2890  1.1519  18.480  2.8713 14.106  3.9357 4.374669       4.871766  
1 1 1 10 27 2  o 8.5409  3.6876 0.0000  0.0000  ?       ?       0.1146  1.1506  ?       ?      8.5409  3.6876 ?              ?         
1 1 1 10 27 3  o 16.236  3.0476 3.5957  1.0502  1.7454  2.1387  4.1836  1.2056  12.922  5.2580 19.551  3.0832 -6.628818      6.095274  
1 1 1 10 28 0  o 10.525  4.9556 1.7973  1.1660  1.7973  1.1660  1.7973  1.1660  10.525  4.9556 10.525  4.9556 -0.000000      0.000000  
1 1 1 10 28 1  o 9.1409  3.7189 0.0000  0.0000  ?       ?       0.5973  1.0697  ?       ?      9.1409  3.7189 ?              ?         
1 1 1 10 28 2  o 11.443  4.0265 0.0000  0.0000  ?       ?       1.4903  1.1471  ?       ?      11.443  4.0265 ?              ?         
1 1 1 11 1  0  o 67.874  1.6479 46.158  2.2340  46.158  2.2340  46.158  2.2340  67.874  1.6479 67.874  1.6479 -0.000000      0.000000  
1 1 1 11 1  1  o 24.598  0.8355 6.0038  0.4094  6.7491  0.6099  5.3926  0.5523  25.976  1.1739 23.219  1.1893 2.756857       1.671068  
1 1 1 11 1  2  o 72.498  1.0829 54.432  1.4331  47.968  2.5459  57.430  1.7339  69.226  1.8388 75.769  1.1442 -6.542542      2.165723  
1 1 1 11 1  3  o 39.122  0.8366 16.050  0.5727  16.939  0.6751  13.768  1.0818  41.153  0.8203 37.092  1.4583 4.060574       1.673173  
1 1 1 11 1  4  o 54.549  0.7624 29.781  0.8301  27.369  1.1643  32.275  1.1837  52.301  1.1131 56.798  1.0420 -4.496201      1.524713  
1 1 1 11 1  5  o 130.945 1.3595 172.020 3.4804  169.945 5.5233  173.386 4.4823  130.273 2.1199 131.617 1.7028 -1.344238      2.719077  
1 1 1 11 1  6  o 75.303  0.9686 56.428  1.4379  58.474  2.2483  55.012  1.8704  76.449  1.4705 74.156  1.2611 2.292397       1.937185  
1 1 1 11 1  7  o 78.059  1.0296 61.191  1.5963  59.181  2.3802  62.834  2.1521  76.885  1.5479 79.233  1.3581 -2.347939      2.059196  
1 1 1 11 1  8  o 22.016  3.0136 5.1109  1.2870  6.0431  1.7655  4.0537  1.8802  24.459  3.6091 19.572  4.8271 4.886509       6.027104  
1 1 1 11 1  9  o 56.843  1.8511 33.881  1.8902  29.495  3.4331  35.789  2.2643  53.988  3.1795 59.697  1.8965 -5.708698      3.702154  
1 1 1 11 1  10 o 27.771  2.5403 8.0223  1.4024  8.0303  2.0999  8.0160  1.8842  27.723  3.7872 27.819  3.3866 -0.9514427E-01 5.080516  
1 1 1 11 1  11 o 10.878  3.4083 0.1759  1.4318  0.3396  2.3315  0.0769  1.8141  11.552  5.1099 10.205  4.5115 1.347372       6.816507  
1 1 1 11 2  0  o 27.078  1.1526 7.3728  0.6218  7.3728  0.6218  7.3728  0.6218  27.078  1.1526 27.078  1.1526 -0.000000      0.000000  
1 1 1 11 2  1  o 234.251 2.6574 549.905 12.446  543.850 17.342  556.337 17.873  232.926 3.7225 235.574 3.7935 -2.648087      5.314868  
1 1 1 11 2  2  o 74.774  1.0369 56.049  1.4587  55.641  2.5331  56.252  1.7842  74.562  1.6987 74.986  1.1897 -0.4242096     2.073850  
1 1 1 11 2  3  f 112.526 1.4892 126.424 3.1593  125.662 3.8634  127.962 5.4890  112.043 1.7241 113.008 2.4286 -0.9650192     2.978318  
1 1 1 11 2  4  o 24.723  0.8789 6.1987  0.4285  5.4443  0.6356  6.8270  0.5801  23.324  1.3626 26.122  1.1104 -2.797890      1.757776  
1 1 1 11 2  5  o 110.200 1.2600 121.568 2.7763  125.413 3.9362  117.762 3.9163  111.935 1.7583 108.464 1.8054 3.470886       2.520077  
1 1 1 11 2  6  o 125.260 1.3206 156.858 3.2606  158.037 5.0680  156.026 4.2592  125.652 2.0167 124.867 1.7055 0.7847519      2.641130  
1 1 1 11 2  7  o 27.839  2.0220 7.7953  1.0999  7.7138  1.7486  7.8487  1.4150  27.707  3.1555 27.972  2.5293 -0.2654171     4.044042  
1 1 1 11 2  8  o 111.943 1.3304 125.542 2.9264  126.232 4.5939  125.071 3.7962  112.174 2.0477 111.712 1.6991 0.4614487      2.660823  
1 1 1 11 2  9  o 35.972  2.0080 12.841  1.4306  14.767  2.2196  11.473  1.8712  38.231  2.9028 33.714  2.7752 4.517284       4.015976  
1 1 1 11 2  10 o 20.523  3.4563 4.4911  1.3512  5.4701  2.2991  3.9744  1.6702  22.046  5.2767 19.001  4.4655 3.044910       6.912613  
1 1 1 11 2  11 o 15.327  3.7299 2.9450  1.3795  3.0143  2.0958  2.8920  1.8323  15.430  5.4412 15.224  5.1032 0.2064896      7.459829  
1 1 1 11 3  0  o 167.365 2.6931 280.984 8.9928  278.769 13.023  283.004 12.433  166.721 3.9103 168.009 3.7042 -0.000000      0.000000  
1 1 1 11 3  1  f 96.777  0.9963 94.338  1.8819  96.784  2.4284  90.659  2.9779  98.363  1.2344 95.190  1.5642 3.172958       1.992558  
1 1 1 11 3  2  o 93.741  1.2528 88.127  2.2191  87.435  3.8195  88.480  2.7264  93.447  2.0437 94.034  1.4497 -0.5867233     2.505627  
1 1 1 11 3  3  o 77.884  1.0779 60.683  1.5695  60.638  1.9063  60.778  2.7653  77.850  1.2244 77.918  1.7745 -0.6782532E-01 2.155874  
1 1 1 11 3  4  o 74.025  0.9082 54.823  1.3442  55.402  1.9270  54.274  1.8760  74.405  1.2949 73.645  1.2737 0.7600250      1.816316  
1 1 1 11 3  5  o 166.678 1.8337 278.323 6.1117  285.385 8.7093  271.472 8.5785  168.762 2.5804 164.594 2.6060 4.168442       3.667340  
1 1 1 11 3  6  o 44.512  1.1208 19.850  0.9957  18.328  1.4064  21.380  1.4098  42.798  1.6430 46.226  1.5249 -3.428448      2.241634  
1 1 1 11 3  7  o 84.229  1.1437 71.042  1.8873  71.025  2.9859  71.053  2.4356  84.210  1.7729 84.249  1.4455 -0.3906250E-01 2.287499  
1 1 1 11 3  8  o 26.000  2.8044 6.8164  1.4460  6.9989  2.2042  6.6785  1.9160  26.287  4.1925 25.713  3.7257 0.5744667      5.608720  
1 1 1 11 3  9  o 8.8472  3.0002 -2.9510 1.5200  -2.9215 2.1004  -2.9835 2.2025  8.7155  4.1824 8.9789  4.3026 -0.2633781     6.000416  
1 1 1 11 3  10 o 21.039  3.2337 4.8695  1.2913  4.8815  2.1032  4.8622  1.6359  20.864  5.0805 21.214  4.0021 -0.3494320     6.467481  
1 1 1 11 3  11 o 10.104  3.2481 -0.4096 1.4460  -0.8762 2.0475  0.0547  2.0425  9.6104  4.4568 10.597  4.7263 -0.9865894     6.496194  
1 1 1 11 4  0  o 53.387  0.9229 28.575  0.9833  29.005  1.3683  28.116  1.4140  53.806  1.2731 52.969  1.3366 -0.000000      0.000000  
1 1 1 11 4  1  o 77.674  0.8062 59.764  1.2260  57.611  1.5673  63.158  1.9678  75.891  1.0326 79.456  1.2383 -3.564949      1.612315  
1 1 1 11 4  2  o 107.424 1.3406 115.251 2.5377  116.117 4.9516  114.942 2.9553  107.669 2.2995 107.180 1.3787 0.4896164      2.681103  
1 1 1 11 4  3  o 75.546  1.0625 56.396  1.5129  55.015  1.8415  59.264  2.6538  74.151  1.2417 76.941  1.7246 -2.790092      2.125097  
1 1 1 11 4  4  o 47.493  0.7949 22.485  0.7470  23.119  1.1502  22.022  0.9823  48.068  1.1964 46.917  1.0468 1.150452       1.589743  
1 1 1 11 4  5  o 132.426 1.4908 175.602 3.9482  176.242 5.6126  174.975 5.5549  132.664 2.1153 132.188 2.1012 0.4765472      2.981527  
1 1 1 11 4  6  o 137.958 1.5868 190.464 4.3768  193.984 6.2895  187.160 6.0944  139.192 2.2593 136.724 2.2287 2.467896       3.173590  
1 1 1 11 4  7  o 53.689  1.3804 28.930  1.4750  29.388  1.9985  28.382  2.1859  54.162  1.8449 53.217  2.0538 0.9456177      2.760761  
1 1 1 11 4  8  o 86.686  1.3415 75.052  2.2910  76.903  3.5814  73.770  2.9806  87.570  2.0449 85.801  1.7369 1.768219       2.683024  
1 1 1 11 4  9  o 71.449  1.4099 51.409  1.9698  51.095  3.1281  51.615  2.5356  71.223  2.1960 71.675  1.7688 -0.4525375     2.819811  
1 1 1 11 4  10 o 24.011  2.8463 5.4612  1.2437  8.1255  2.3854  4.4665  1.4575  27.642  4.3147 20.380  3.7134 7.262234       5.692622  
1 1 1 11 4  11 o 10.376  3.2311 0.3402  1.2124  0.0079  2.2891  0.4697  1.4294  10.949  4.9387 9.8026  4.1675 1.146479       6.462110  
1 1 1 11 5  0  o 155.080 3.4233 241.236 10.606  241.236 10.606  241.236 10.606  155.080 3.4233 155.080 3.4233 -0.000000      0.000000  
1 1 1 11 5  1  o 125.653 1.2753 157.444 3.1233  155.433 3.9800  160.667 5.0391  124.625 1.5968 126.680 1.9889 -2.054657      2.550589  
1 1 1 11 5  2  o 141.307 1.3994 199.703 3.8827  201.105 6.1126  198.755 5.0271  141.706 2.1568 140.909 1.7838 0.7972717      2.798874  
1 1 1 11 5  3  o 154.005 1.6778 237.709 5.1672  233.401 7.3039  242.025 7.3111  152.606 2.3931 155.405 2.3523 -2.799454      3.355580  
1 1 1 11 5  4  o 185.816 2.0745 346.504 7.7076  349.374 10.804  343.530 10.999  186.608 2.8949 185.024 2.9722 1.583694       4.149071  
1 1 1 11 5  5  o 135.667 1.5354 184.331 4.1647  178.329 5.8653  190.434 5.9147  133.438 2.1978 137.897 2.1446 -4.459335      3.070741  
1 1 1 11 5  6  o 112.464 1.3207 126.572 2.9678  127.038 4.2937  126.145 4.1069  112.660 1.9056 112.267 1.8291 0.3927155      2.641349  
1 1 1 11 5  7  o 92.945  1.3233 86.662  2.4561  89.322  3.4145  83.812  3.5354  94.430  1.8080 91.460  1.9328 2.969986       2.646589  
1 1 1 11 5  8  o 108.168 1.5088 117.091 3.2594  108.888 4.5030  126.117 4.7240  104.194 2.1609 112.143 2.1062 -7.948708      3.017561  
1 1 1 11 5  9  o 61.381  1.4135 39.570  1.6226  32.925  2.7037  43.310  2.0285  57.092  2.3678 65.669  1.5445 -8.577187      2.827000  
1 1 1 11 5  10 o 24.482  2.8935 5.3889  1.2645  9.5083  2.5210  4.0041  1.4617  29.830  4.2256 19.135  3.9540 10.69503       5.787019  
1 1 1 11 5  11 o 11.999  3.6267 1.0723  1.5380  1.3017  2.2923  0.8846  2.0742  12.427  5.2803 11.571  4.9729 0.8558111      7.253345  
1 1 1 11 6  0  o 123.401 2.6310 152.647 6.4868  152.647 6.4868  152.647 6.4868  123.401 2.6310 123.401 2.6310 -0.000000      0.000000  
1 1 1 11 6  1  o 147.638 1.8509 219.917 4.8016  221.564 5.5975  215.328 9.3421  148.768 1.8813 146.509 3.1882 2.259644       3.701888  
1 1 1 11 6  2  o 88.657  0.9106 79.180  1.5790  75.988  2.4830  81.347  2.0461  87.141  1.4247 90.173  1.1345 -3.031563      1.821243  
1 1 1 11 6  3  o 82.988  0.9312 68.919  1.5455  69.014  2.2000  68.826  2.1716  83.044  1.3246 82.932  1.3092 0.1120453      1.862446  
1 1 1 11 6  4  o 141.245 1.5824 199.849 4.4686  199.541 6.2345  200.173 6.4082  141.137 2.2087 141.354 2.2667 -0.2168884     3.164841  
1 1 1 11 6  5  o 159.492 1.7923 254.942 5.7150  247.545 8.0910  262.307 8.0735  157.178 2.5738 161.807 2.4948 -4.628510      3.584501  
1 1 1 11 6  6  o 93.044  1.2025 86.445  2.2339  83.491  3.0536  89.845  3.2764  91.339  1.6716 94.748  1.7290 -3.409378      2.404932  
1 1 1 11 6  7  o 10.615  3.4207 -1.4986 1.4632  -1.9476 1.7503  -0.4568 2.6663  8.4537  3.9777 12.777  5.5662 -4.323172      6.841417  
1 1 1 11 6  8  o 72.138  1.4781 51.874  2.1224  55.341  3.1956  49.137  2.8389  74.275  2.1512 70.001  2.0278 4.274559       2.956252  
1 1 1 11 6  9  o 37.494  2.3918 14.395  1.7897  14.283  2.6120  14.494  2.4570  37.326  3.4989 37.663  3.2619 -0.3362808     4.783514  
1 1 1 11 6  10 o 67.346  1.3118 44.250  1.6222  50.541  3.0384  41.742  1.9185  70.391  2.1583 64.301  1.4918 6.089378       2.623665  
1 1 1 11 6  11 o 14.732  3.9726 2.8385  1.6383  2.3602  2.3531  3.2884  2.2824  13.944  5.5785 15.521  5.6574 -1.577274      7.945202  
1 1 1 11 7  0  o 124.859 1.9362 156.144 4.8256  160.046 7.0033  152.616 6.6587  126.340 2.7746 123.378 2.7014 -0.000000      0.000000  
1 1 1 11 7  1  o 124.271 1.2365 154.440 3.0190  153.799 3.9148  155.380 4.7421  123.965 1.5790 124.578 1.9033 -0.6124649     2.472994  
1 1 1 11 7  2  o 133.509 1.3333 177.732 3.4867  182.138 5.5522  174.863 4.4802  134.853 2.0586 132.166 1.6949 2.687622       2.666596  
1 1 1 11 7  3  o 59.858  0.7419 35.661  0.8858  38.918  1.3080  32.902  1.2039  62.369  1.0486 57.347  1.0497 5.022652       1.483737  
1 1 1 11 7  4  o 47.141  0.8830 22.438  0.8248  19.969  1.2043  24.620  1.1320  44.673  1.3479 49.608  1.1409 -4.934364      1.765972  
1 1 1 11 7  5  o 81.012  1.0875 65.836  1.7544  63.691  2.5801  67.681  2.3928  79.779  1.6170 82.246  1.4547 -2.466827      2.175044  
1 1 1 11 7  6  o 108.985 1.3395 118.930 2.9189  115.710 4.1252  122.158 4.1306  107.506 1.9186 110.464 1.8696 -2.958153      2.678921  
1 1 1 11 7  7  o 94.911  1.7806 87.673  3.1298  83.601  3.7322  97.321  5.7451  91.352  2.0428 98.471  2.9172 -7.119049      3.561296  
1 1 1 11 7  8  o 31.374  2.5912 9.9937  1.6160  9.6329  2.3961  10.295  2.1888  30.830  3.8860 31.918  3.4287 -1.088753      5.182370  
1 1 1 11 7  9  o 44.777  1.9381 20.259  1.7176  21.099  2.6479  19.649  2.2567  45.530  2.9079 44.023  2.5631 1.506832       3.876244  
1 1 1 11 7  10 f 18.914  3.6494 4.1045  1.3177  4.1060  2.5533  4.1040  1.5384  18.626  6.0217 19.202  4.1245 -0.5761490     7.298782  
1 1 1 11 7  11 o 13.728  3.3514 2.4190  1.1146  1.5892  2.1689  2.7168  1.2993  12.594  5.2313 14.862  4.1906 -2.268158      6.702808  
1 1 1 11 8  0  o 161.014 2.4799 260.102 7.9750  262.818 11.446  257.540 11.118  161.826 3.5404 160.201 3.4736 -0.000000      0.000000  
1 1 1 11 8  1  o 133.116 1.3396 178.408 3.4950  182.592 4.5423  172.337 5.4719  135.058 1.6816 131.174 2.0857 3.883255       2.679188  
1 1 1 11 8  2  o 57.084  0.6401 32.099  0.7036  34.406  1.1833  30.837  0.8752  58.644  1.0089 55.524  0.7881 3.120724       1.280238  
1 1 1 11 8  3  o 58.021  0.7306 33.669  0.8476  34.254  1.2124  33.109  1.1854  58.514  1.0360 57.528  1.0303 0.9862823      1.461119  
1 1 1 11 8  4  o 106.752 1.2377 114.180 2.6398  109.802 3.7654  118.410 3.7019  104.735 1.7976 108.769 1.7017 -4.033394      2.475319  
1 1 1 11 8  5  o 122.019 1.4879 148.812 3.6280  141.016 5.0263  157.292 5.2421  118.687 2.1175 125.351 2.0910 -6.663902      2.975880  
1 1 1 11 8  6  o 143.735 1.6675 207.072 4.7932  205.807 6.7995  208.320 6.7580  143.297 2.3725 144.173 2.3437 -0.8761902     3.334945  
1 1 1 11 8  7  o 26.278  2.6844 7.2603  1.3279  8.1963  1.7519  5.9965  2.0358  28.560  3.0671 23.996  4.4065 4.563971       5.368774  
1 1 1 11 8  8  o 14.595  3.8961 1.5786  1.5364  2.2019  2.4132  1.1537  1.9924  15.924  5.8160 13.265  5.1857 2.659686       7.792143  
1 1 1 11 8  9  o 20.043  3.6303 4.4635  1.4896  3.2566  2.1871  5.5075  2.0343  17.508  5.5646 22.579  4.6639 -5.070616      7.260572  
1 1 1 11 8  10 f 32.309  2.5200 11.511  1.4993  10.030  2.5826  12.264  1.8413  30.244  4.2695 34.374  2.6784 -4.129597      5.040094  
1 1 1 11 9  0  o 219.410 3.3616 483.848 14.730  496.229 21.214  472.323 20.468  222.115 4.7804 216.705 4.7275 -0.000000      0.000000  
1 1 1 11 9  1  o 40.170  0.5320 16.204  0.4213  16.533  0.5540  15.752  0.6486  40.657  0.6813 39.683  0.8173 0.9742317      1.064023  
1 1 1 11 9  2  o 193.485 2.1099 375.824 8.1639  374.174 11.619  377.432 11.474  193.060 3.0091 193.911 2.9585 -0.8513794     4.219883  
1 1 1 11 9  3  o 68.817  0.7408 47.343  1.0024  47.557  1.5701  47.196  1.3023  68.946  1.1387 68.689  0.9480 0.2569046      1.481647  
1 1 1 11 9  4  o 56.662  1.2196 32.537  1.2884  33.276  1.5706  31.017  2.2525  57.668  1.3618 55.656  2.0236 2.011646       2.439164  
1 1 1 11 9  5  o 152.255 1.8490 231.670 5.6212  223.452 7.6881  241.109 8.2396  149.364 2.5736 155.145 2.6555 -5.781235      3.697959  
1 1 1 11 9  6  o 42.185  1.5198 17.638  1.2751  15.726  1.7032  20.078  1.9235  39.612  2.1498 44.759  2.1488 -5.146877      3.039571  
1 1 1 11 9  7  o 30.642  2.1554 9.5287  1.3104  8.4381  1.8947  10.529  1.8142  28.932  3.2744 32.352  2.8038 -3.420269      4.310779  
1 1 1 11 9  8  o 11.305  3.5459 -0.5606 1.5422  -1.6378 2.7300  -0.0558 1.8689  11.602  5.2882 11.008  4.7252 0.5938559      7.091743  
1 1 1 11 9  9  o 28.026  3.0626 8.3854  1.6570  7.2712  2.3889  9.4184  2.3004  25.894  4.7931 30.158  3.8138 -4.263920      6.125264  
1 1 1 11 9  10 o 21.581  3.1699 4.9669  1.2660  7.0609  2.2411  3.9853  1.5343  24.562  4.7309 18.600  4.2204 5.961790       6.339816  
1 1 1 11 10 0  o 102.823 1.5734 105.986 3.2321  105.972 4.5962  106.000 4.5461  102.814 2.2375 102.831 2.2127 -0.000000      0.000000  
1 1 1 11 10 1  o 88.216  0.9724 77.872  1.7151  78.419  2.4581  77.352  2.3943  88.518  1.3885 87.915  1.3617 0.6028824      1.944782  
1 1 1 11 10 2  o 76.934  0.8859 59.239  1.3628  57.833  1.9320  60.632  1.9227  76.024  1.2706 77.844  1.2349 -1.819901      1.771889  
1 1 1 11 10 3  o 117.955 1.2778 139.551 2.9492  137.921 4.6688  140.633 3.8042  117.369 1.9890 118.542 1.6046 -1.173126      2.555524  
1 1 1 11 10 4  o 101.469 1.5024 102.489 2.8549  101.404 3.4649  104.783 5.0383  100.659 1.7211 102.278 2.4630 -1.619461      3.004780  
1 1 1 11 10 5  o 117.120 1.4550 137.082 3.4008  133.862 4.6370  140.830 5.0027  115.638 2.0049 118.603 2.1090 -2.964752      2.909939  
1 1 1 11 10 6  o 40.250  1.5456 16.309  1.2130  15.929  1.9335  16.556  1.5576  39.850  2.4260 40.650  1.9158 -0.7998199     3.091240  
1 1 1 11 10 7  o 25.014  3.0010 7.0276  1.3602  4.4628  2.1422  8.7600  1.7606  20.527  5.2077 29.501  2.9840 -8.973745      6.002047  
1 1 1 11 10 8  o 42.960  1.6674 18.029  1.3906  20.795  2.3198  16.477  1.7373  45.433  2.5529 40.486  2.1456 4.947716       3.334842  
1 1 1 11 10 9  o 31.655  2.2850 10.257  1.4382  11.263  2.1831  9.4865  1.9116  32.988  3.3090 30.322  3.1521 2.665615       4.569998  
1 1 1 11 10 10 o 34.909  1.9037 12.744  1.2956  13.197  2.0898  12.461  1.6512  35.223  2.9664 34.594  2.3866 0.6293602      3.807307  
1 1 1 11 11 0  o 95.237  1.3410 91.522  2.4753  93.654  3.1596  88.136  3.9828  96.708  1.6346 93.766  2.1262 -0.000000      0.000000  
1 1 1 11 11 1  o 157.828 1.7768 249.651 5.5877  250.175 8.2708  249.211 7.5789  157.965 2.6179 157.692 2.4031 0.2726288      3.553622  
1 1 1 11 11 2  o 159.509 1.6935 255.238 5.3061  253.090 8.3100  256.717 6.8945  158.913 2.6146 160.104 2.1531 -1.190979      3.387079  
1 1 1 11 11 3  o 94.937  1.0356 90.221  1.9296  90.036  3.0345  90.347  2.5001  94.849  1.5997 95.025  1.3155 -0.1760559     2.071112  
1 1 1 11 11 4  o 118.443 1.7408 141.093 3.9033  142.386 4.8118  138.605 6.6750  119.268 2.0172 117.618 2.8376 1.649704       3.481519  
1 1 1 11 11 5  o 22.337  2.4810 5.1858  1.0454  4.6536  1.6517  5.5414  1.3504  21.167  4.0463 23.507  2.8723 -2.340199      4.962063  
1 1 1 11 11 6  o 6.9043  2.4059 -3.7294 1.1993  -5.8244 1.9882  -2.5310 1.5037  6.7453  3.3836 7.0632  3.4213 -0.3179016     4.811835  
1 1 1 11 11 7  o 62.434  2.2222 36.792  2.5096  44.996  4.8933  33.864  2.9234  66.793  3.6630 58.075  2.5169 8.717285       4.444363  
1 1 1 11 11 8  o 9.3408  3.0359 -1.3872 1.2952  -0.7842 1.9744  -1.8427 1.7161  10.321  4.6238 8.3605  3.9353 1.960575       6.071709  
1 1 1 11 11 9  o 46.857  1.5886 21.994  1.4187  23.317  2.4334  21.313  1.7461  47.806  2.5451 45.907  1.9018 1.898529       3.177110  
1 1 1 11 11 10 o 16.364  3.6710 3.3418  1.3251  3.2865  2.2225  3.3723  1.6506  16.110  5.6107 16.619  4.7355 -0.5091648     7.342012  
1 1 1 11 12 0  o 30.207  1.3661 9.2623  0.7018  9.2822  0.8083  9.2016  1.4141  30.374  1.3361 30.040  2.3831 -0.000000      0.000000  
1 1 1 11 12 1  o 227.737 2.3423 519.855 10.610  515.110 14.245  525.766 15.900  226.611 3.1431 228.864 3.4737 -2.253662      4.684578  
1 1 1 11 12 2  o 108.863 1.0455 118.625 2.2756  116.304 3.2339  120.901 3.2028  107.807 1.4999 109.919 1.4569 -2.112190      2.090960  
1 1 1 11 12 3  o 127.882 1.5439 163.710 3.9387  164.299 5.7849  163.201 5.3776  128.091 2.2581 127.673 2.1060 0.4173431      3.087785  
1 1 1 11 12 4  o 137.803 2.0509 191.751 5.4398  195.856 6.8613  184.803 8.9258  139.845 2.4532 135.762 3.2873 4.083344       4.101762  
1 1 1 11 12 5  o 55.322  1.2026 30.703  1.3273  29.683  1.9262  31.625  1.8316  54.443  1.7690 56.202  1.6295 -1.758694      2.405114  
1 1 1 11 12 6  f 21.615  2.8958 4.6475  1.2152  8.1165  1.8836  2.1739  1.5906  28.408  3.3152 14.822  4.7488 13.58592       5.791557  
1 1 1 11 12 7  f 48.203  1.5291 23.116  1.3895  24.015  2.4290  22.679  1.6940  48.858  2.4858 47.549  1.7813 1.309185       3.058112  
1 1 1 11 12 8  o 31.925  2.2444 11.630  1.2608  6.0763  1.9221  15.823  1.6702  24.255  3.9623 39.595  2.1091 -15.33975      4.488724  
1 1 1 11 12 9  o 20.018  3.0904 4.5151  1.1301  4.0318  2.0828  4.7167  1.3453  18.737  5.3131 21.299  3.1581 -2.561531      6.180830  
1 1 1 11 12 10 o 15.429  3.6132 2.8183  1.2198  3.8854  2.2119  2.3519  1.4622  16.959  5.6069 13.898  4.5588 3.060984       7.226308  
1 1 1 11 13 0  o 82.519  1.2254 68.026  1.9160  67.623  2.3580  68.811  3.2872  82.182  1.4356 82.856  1.9862 -0.000000      0.000000  
1 1 1 11 13 1  f 59.297  0.7540 35.262  0.8818  35.715  1.1586  34.638  1.3593  59.753  0.9695 58.841  1.1550 0.9118919      1.508001  
1 1 1 11 13 2  o 230.788 2.5042 534.333 11.222  535.495 18.205  533.621 14.252  230.891 3.9423 230.685 3.0891 0.2056885      5.008397  
1 1 1 11 13 3  o 178.035 2.1953 317.659 7.8161  323.487 11.110  311.948 10.998  179.653 3.0921 176.417 3.1170 3.236313       4.390534  
1 1 1 11 13 4  o 132.956 1.9757 176.607 4.9977  175.296 6.1685  179.109 8.5261  132.289 2.3315 133.622 3.1904 -1.333588      3.951486  
1 1 1 11 13 5  o 16.160  3.2987 2.5892  1.1415  3.5727  1.7321  1.8342  1.5178  18.441  4.6854 13.879  4.6445 4.561721       6.597344  
1 1 1 11 13 6  o 53.442  1.2784 29.023  1.2939  27.394  2.1869  29.901  1.6049  52.249  2.0928 54.635  1.4688 -2.386261      2.556783  
1 1 1 11 13 7  o 64.560  1.3327 42.422  1.5751  40.432  2.8448  43.301  1.8914  63.398  2.2436 65.723  1.4389 -2.325386      2.665360  
1 1 1 11 13 8  o 17.579  3.3245 2.8075  1.1960  5.3660  2.1008  1.5804  1.4548  22.217  4.8613 12.940  4.5363 9.277258       6.649088  
1 1 1 11 13 9  o 19.533  3.1450 4.2539  1.1403  4.4284  2.0166  4.1719  1.3826  19.517  5.1072 19.548  3.6717 -0.3038597E-01 6.290043  
1 1 1 11 13 10 o 10.486  3.1889 0.5955  1.1418  0.8126  2.0129  0.4925  1.3865  11.313  4.8809 9.6589  4.1054 1.653770       6.377899  
1 1 1 11 14 0  o 66.119  1.0620 43.889  1.3386  44.104  1.6634  43.494  2.2550  66.368  1.2542 65.870  1.7142 -0.000000      0.000000  
1 1 1 11 14 1  o 298.782 3.1043 899.092 18.388  912.147 24.539  882.377 27.768  301.365 4.0713 296.199 4.6873 5.166595       6.208576  
1 1 1 11 14 2  o 58.733  1.0138 34.556  1.1890  33.537  1.7142  35.501  1.6506  57.896  1.4804 59.569  1.3854 -1.672680      2.027591  
1 1 1 11 14 3  o 157.966 1.8957 250.009 5.9873  242.332 8.4425  257.777 8.4923  155.523 2.7142 160.410 2.6471 -4.887024      3.791303  
1 1 1 11 14 4  o 16.739  2.8813 2.9364  0.9567  2.8976  1.3666  2.9737  1.3397  16.631  4.1238 16.847  4.0252 -0.2163239     5.762608  
1 1 1 11 14 5  o 79.717  1.2779 63.467  2.0331  61.184  2.7686  66.139  2.9952  78.167  1.7710 81.267  1.8428 -3.099426      2.555853  
1 1 1 11 14 6  o 90.849  1.6738 86.263  2.8853  96.386  3.6880  70.288  4.6326  98.065  1.8804 83.633  2.7696 14.43291       3.347626  
1 1 1 11 14 7  o 15.945  3.3965 2.5796  1.1191  2.7822  1.9665  2.4826  1.3610  16.529  5.2788 15.362  4.2754 1.167350       6.793000  
1 1 1 11 14 8  o 17.770  3.2003 3.4956  1.0982  3.2690  1.9152  3.6066  1.3404  17.241  5.1576 18.299  3.7904 -1.057133      6.400568  
1 1 1 11 14 9  o 13.171  3.5569 1.4525  1.2076  2.6997  2.2518  0.9490  1.4307  15.356  5.6173 10.986  4.3650 4.370602       7.113861  
1 1 1 11 15 0  o 31.673  1.2276 9.7687  0.7283  9.1218  0.8796  11.179  1.2989  30.091  1.4690 33.255  1.9673 -0.000000      0.000000  
1 1 1 11 15 1  o 132.587 1.3913 176.240 3.6631  178.441 4.9134  173.486 5.4962  133.527 1.8398 131.645 2.0875 1.881943       2.782562  
1 1 1 11 15 2  o 30.274  1.8382 9.3249  1.0197  8.8172  1.8355  9.5515  1.2264  29.657  3.0945 30.890  1.9851 -1.232569      3.676461  
1 1 1 11 15 3  o 82.341  1.1734 67.872  1.9324  67.768  2.7345  67.976  2.7313  82.278  1.6617 82.404  1.6573 -0.1264648     2.346882  
1 1 1 11 15 4  o 61.589  1.1532 37.942  1.4197  36.515  1.9703  39.483  2.0475  60.385  1.6314 62.792  1.6304 -2.406761      2.306478  
1 1 1 11 15 5  o 12.812  3.5506 0.9089  1.2966  0.5510  1.6419  1.5019  2.1136  11.384  4.6160 14.241  5.3962 -2.856916      7.101111  
1 1 1 11 15 6  o 10.070  3.0870 -0.3067 1.0656  0.4221  1.9313  -0.6257 1.2778  11.928  4.9443 8.2116  3.6976 3.715983       6.174024  
1 1 1 11 15 7  o 17.824  3.0231 3.7678  1.1396  1.3855  1.9393  5.0244  1.4085  13.447  5.1474 22.201  3.1721 -8.753330      6.046276  
1 1 1 11 15 8  o 38.351  1.6266 14.489  1.1434  16.117  2.1361  13.835  1.3537  39.699  2.6904 37.003  1.8291 2.696571       3.253280  
1 1 1 11 15 9  o 14.299  3.3043 2.4756  1.0848  1.6173  2.0432  2.8125  1.2801  13.053  5.2069 15.545  4.0698 -2.492292      6.608687  
1 1 1 11 16 0  o 96.136  1.4159 92.919  2.5982  93.715  3.2359  91.474  4.3587  96.745  1.6735 95.527  2.2843 -0.000000      0.000000  
1 1 1 11 16 1  o 51.530  0.6986 26.547  0.7197  26.095  1.0016  27.030  1.0347  51.076  0.9805 51.983  0.9953 -0.9072151     1.397112  
1 1 1 11 16 2  o 62.835  1.2591 39.430  1.4878  39.824  2.5967  39.238  1.8153  63.055  2.0591 62.615  1.4496 0.4399338      2.518170  
1 1 1 11 16 3  o 54.855  1.0571 30.095  1.1516  30.383  1.7381  29.870  1.5375  55.085  1.5777 54.625  1.4073 0.4598923      2.114122  
1 1 1 11 16 4  o 79.289  1.2932 62.706  2.0445  70.056  2.9886  56.241  2.8030  83.641  1.7866 74.936  1.8702 8.704269       2.586425  
1 1 1 11 16 5  o 79.993  1.6280 66.114  2.4625  70.755  3.0865  57.987  4.0846  84.021  1.8367 75.965  2.6885 8.055946       3.255978  
1 1 1 11 16 6  o 96.042  1.1958 93.165  2.2241  89.971  3.5973  95.142  2.8297  94.659  1.9001 97.424  1.4522 -2.764572      2.391554  
1 1 1 11 16 7  o 57.597  1.1985 33.036  1.3125  34.460  2.2564  32.308  1.6135  58.475  1.9294 56.720  1.4223 1.754215       2.396961  
1 1 1 11 16 8  f 8.8005  2.8277 -0.6991 1.0838  -2.0458 1.8913  -0.0407 1.3224  8.5377  4.0632 9.0633  3.9338 -0.5255299     5.655481  
1 1 1 11 16 9  o 11.305  3.3036 0.9828  1.1473  1.1920  2.0514  0.8875  1.3840  12.107  5.0620 10.502  4.2463 1.604973       6.607167  
1 1 1 11 17 0  o 218.854 3.0466 481.629 12.799  482.156 16.022  480.701 21.277  219.175 3.6573 218.532 4.8735 -0.000000      0.000000  
1 1 1 11 17 1  o 90.822  1.0595 82.258  1.7966  83.444  3.1833  81.703  2.1764  91.285  1.7436 90.360  1.2043 0.9247284      2.119074  
1 1 1 11 17 2  o 91.711  1.5315 84.684  2.6276  83.256  4.6009  85.376  3.2010  91.094  2.5253 92.327  1.7335 -1.232727      3.063068  
1 1 1 11 17 3  o 36.577  1.6908 13.855  1.1951  11.115  1.8221  15.924  1.5833  33.285  2.7372 39.870  1.9856 -6.584869      3.381505  
1 1 1 11 17 4  o 76.166  1.2481 58.227  1.8947  57.226  2.7845  59.091  2.5855  75.547  1.8429 76.785  1.6836 -1.237831      2.496188  
1 1 1 11 17 5  o 35.101  2.4499 11.553  1.6335  9.7738  1.9695  15.475  2.9240  31.118  3.1646 39.084  3.7407 -7.965809      4.899795  
1 1 1 11 17 6  o 47.305  1.6861 22.749  1.5586  21.634  2.4491  23.507  2.0207  46.279  2.6460 48.332  2.0904 -2.053444      3.372130  
1 1 1 11 17 7  o 17.240  3.5767 3.2846  1.2915  3.1160  2.1171  3.3845  1.6299  16.953  5.4835 17.528  4.5938 -0.5756626     7.153426  
1 1 1 11 17 8  o 21.844  2.8493 5.7718  1.0983  4.0231  1.9115  6.6336  1.3419  18.432  5.0415 25.256  2.6566 -6.823465      5.698631  
1 1 1 11 17 9  o 23.616  2.5366 5.7202  1.1209  8.2808  2.0863  4.6810  1.3291  26.704  3.9063 20.529  3.2371 6.174902       5.073268  
1 1 1 11 18 0  o 30.745  1.8549 8.3985  0.9746  7.3155  1.1001  12.349  2.1010  26.793  2.0775 34.697  3.0735 -0.000000      0.000000  
1 1 1 11 18 1  o 94.180  1.0798 88.689  1.9115  89.134  3.3352  88.472  2.3326  94.337  1.7677 94.023  1.2404 0.3138199      2.159508  
1 1 1 11 18 2  o 95.588  2.0714 91.198  3.9433  103.887 5.7996  80.288  5.3776  101.747 2.8500 89.430  3.0066 12.31708       4.142711  
1 1 1 11 18 3  o 99.688  1.3677 99.742  2.7191  98.388  3.9849  100.923 3.7197  99.043  2.0117 100.333 1.8536 -1.290474      2.735496  
1 1 1 11 18 4  o 68.616  1.3615 47.185  1.8535  47.263  2.8044  47.124  2.4699  68.656  2.0424 68.575  1.8008 0.8081818E-01  2.722932  
1 1 1 11 18 5  o 42.326  2.2531 18.961  1.7638  20.682  2.1819  15.717  2.9962  45.329  2.4068 39.323  3.8097 6.005478       4.506258  
1 1 1 11 18 6  o 34.378  2.0258 12.147  1.3562  8.8793  1.8889  15.625  1.9485  29.481  3.2035 39.275  2.4806 -9.793650      4.051665  
1 1 1 11 18 7  o 43.156  1.3668 18.811  1.0127  18.933  2.0507  18.772  1.1646  43.114  2.3782 43.198  1.3480 -0.8380508E-01 2.733671  
1 1 1 11 18 8  o 24.062  2.6311 6.5810  1.0169  6.1358  2.0791  6.7210  1.1659  22.685  4.7370 25.439  2.2915 -2.754223      5.262176  
1 1 1 11 19 0  o 32.328  3.0854 11.372  1.6952  15.922  2.4435  7.1485  2.3539  39.488  3.1326 25.167  5.3164 -0.000000      0.000000  
1 1 1 11 19 1  o 66.156  0.9099 43.686  1.1943  42.881  1.5850  44.742  1.8167  65.457  1.2107 66.855  1.3587 -1.398064      1.819824  
1 1 1 11 19 2  o 38.980  2.2314 15.841  1.3941  14.427  3.0295  16.221  1.5703  37.745  4.0131 40.215  1.9523 -2.469921      4.462827  
1 1 1 11 19 3  o 100.042 1.4135 100.392 2.8259  98.892  4.0603  101.800 3.9353  99.312  2.0442 100.773 1.9526 -1.461395      2.826907  
1 1 1 11 19 4  f 26.805  2.5465 7.4500  1.3237  6.5879  2.0729  8.0435  1.7200  25.409  4.0790 28.201  3.0495 -2.791449      5.092933  
1 1 1 11 19 5  o 88.359  1.5941 78.828  2.6176  79.038  3.1669  78.374  4.6506  88.678  1.7856 88.040  2.6412 0.6379471      3.188126  
1 1 1 11 19 6  o 13.302  3.8903 0.7175  1.7192  -0.2541 2.5233  1.5593  2.3487  12.243  5.3735 14.360  5.6269 -2.117083      7.780562  
1 1 1 11 19 7  o 43.709  1.6318 19.701  1.4162  17.551  2.0409  21.697  1.9669  41.318  2.4698 46.100  2.1332 -4.782738      3.263542  
1 1 1 11 19 8  o 13.114  3.3987 1.9197  0.9003  0.7121  3.1670  2.0259  0.9390  12.969  5.8316 13.259  3.4923 -0.2901316     6.797318  
1 1 1 11 20 0  o 27.435  2.3953 8.1788  1.0546  8.5221  1.2267  7.2062  2.0649  28.933  2.1433 25.938  4.2844 -0.000000      0.000000  
1 1 1 11 20 1  o 131.084 1.2717 172.628 3.3207  166.954 4.8720  177.550 4.5380  129.053 1.8876 133.115 1.7046 -4.062134      2.543322  
1 1 1 11 20 2  o 58.702  1.7027 36.442  1.7199  30.906  3.3192  38.474  2.0110  55.431  2.9940 61.974  1.6224 -6.543236      3.405315  
1 1 1 11 20 3  o 69.475  1.2431 48.561  1.7199  47.086  2.5303  49.829  2.3450  68.478  1.8475 70.472  1.6638 -1.993828      2.486216  
1 1 1 11 20 4  o 31.485  1.9808 10.194  1.2228  8.6787  1.8264  11.426  1.6461  29.289  3.1180 33.681  2.4437 -4.392509      3.961503  
1 1 1 11 20 5  o 10.696  3.3797 -0.6961 1.4716  -0.6610 1.9546  -0.7419 2.2358  10.347  4.6189 11.045  4.9350 -0.6980543     6.759336  
1 1 1 11 20 6  o 31.961  2.3150 10.484  1.4275  10.264  1.7896  10.868  2.3670  31.637  2.8283 32.285  3.6658 -0.6470490     4.630041  
1 1 1 11 20 7  o 35.879  2.4699 11.814  1.5096  18.557  3.3580  10.106  1.6899  40.753  4.1199 31.004  2.7254 9.749449       4.939767  
1 1 1 11 20 8  o 22.613  2.8213 5.9862  1.2326  6.3403  1.9117  5.7342  1.6125  22.779  4.3518 22.447  3.5918 0.3324814      5.642610  
1 1 1 11 21 0  o 169.190 2.3706 285.161 7.7573  276.911 9.7441  299.439 12.819  166.002 2.9370 172.379 3.7221 -0.000000      0.000000  
1 1 1 11 21 1  o 61.058  1.1124 37.283  1.3342  37.888  2.1021  36.875  1.7266  61.457  1.7102 60.659  1.4232 0.7984428      2.224896  
1 1 1 11 21 2  o 30.253  2.0814 9.4203  1.1028  8.8843  2.1319  9.6161  1.2886  29.576  3.6041 30.929  2.0832 -1.353014      4.162869  
1 1 1 11 21 3  o 14.030  3.3931 1.8260  1.1502  2.3163  1.6985  1.4107  1.5631  15.186  4.9115 12.875  4.6830 2.310991       6.786233  
1 1 1 11 21 4  o 25.132  2.2463 6.3048  1.1150  7.8607  1.7204  5.1781  1.4640  27.758  3.0990 22.506  3.2525 5.251562       4.492551  
1 1 1 11 21 5  o 84.727  1.2700 72.502  2.1499  72.111  2.9703  72.933  3.1157  84.505  1.7575 84.949  1.8339 -0.4433670     2.540052  
1 1 1 11 21 6  o 18.812  3.7874 4.4097  1.5559  5.3391  1.8942  2.4824  2.7277  21.787  4.5005 15.836  6.0928 5.951174       7.574705  
1 1 1 11 21 7  o 34.803  1.8213 12.767  1.2597  13.014  1.8967  12.572  1.6851  35.005  2.7092 34.601  2.4350 0.4041939      3.642674  
1 1 1 11 22 0  o 44.823  1.7090 20.211  1.5272  20.211  1.5272  20.211  1.5272  44.823  1.7090 44.823  1.7090 -0.000000      0.000000  
1 1 1 11 22 1  o 62.428  1.1467 39.237  1.3950  38.417  2.2286  39.766  1.7888  61.868  1.8011 62.988  1.4199 -1.120224      2.293499  
1 1 1 11 22 2  o 13.549  3.3117 0.6979  1.1551  3.6162  2.1001  -0.5677 1.3831  18.433  5.3706 8.6652  3.8762 9.768041       6.623357  
1 1 1 11 22 3  o 55.484  1.2470 30.993  1.3819  30.848  2.0048  31.125  1.9074  55.350  1.8111 55.618  1.7148 -0.2684555     2.494052  
1 1 1 11 22 4  o 20.280  2.9811 4.4533  1.1684  4.4211  1.7018  4.4820  1.6071  20.164  4.3440 20.396  4.0839 -0.2315655     5.962290  
1 1 1 11 22 5  o 40.250  1.5678 16.519  1.2613  16.946  1.7685  16.077  1.7993  40.796  2.1675 39.703  2.2659 1.093178       3.135690  
1 1 1 11 22 6  o 13.216  3.5815 1.7832  1.3329  2.1330  1.6941  1.2149  2.1597  13.781  4.8887 12.651  5.2354 1.129676       7.163043  
1 1 1 11 22 7  o 12.313  3.4623 1.5928  1.3588  -0.5652 2.6378  2.3723  1.5853  10.858  5.0443 13.767  4.7440 -2.908997      6.924621  
1 1 1 11 23 0  o 63.953  1.6109 41.085  2.0575  41.085  2.0575  41.085  2.0575  63.953  1.6109 63.953  1.6109 -0.000000      0.000000  
1 1 1 11 23 1  o 23.744  3.0717 6.7094  1.2127  4.4933  2.3181  7.5444  1.4229  20.214  5.5621 27.274  2.6085 -7.059685      6.143373  
1 1 1 11 23 2  o 24.734  2.4782 7.2773  1.0141  4.2997  1.7457  8.7942  1.2460  19.950  4.4846 29.518  2.1105 -9.567841      4.956423  
1 1 1 11 23 3  o 25.037  2.1335 6.4263  1.0681  6.3526  1.4945  6.5032  1.5272  24.893  3.0018 25.180  3.0325 -0.2869625     4.266929  
1 1 1 11 23 4  o 36.669  1.5826 13.659  1.1598  12.965  1.6130  14.402  1.6688  35.699  2.2592 37.638  2.2169 -1.939190      3.165202  
1 1 1 11 23 5  o 9.4448  2.9405 -0.2250 1.0825  0.3519  1.6293  -0.6810 1.4485  10.441  4.4445 8.4487  3.8513 1.992226       5.880976  
1 1 1 11 23 6  o 14.467  3.8392 2.3469  1.4621  1.6840  1.8250  3.5351  2.4433  12.667  4.9608 16.267  5.8609 -3.599523      7.678484  
1 1 1 11 24 0  o 9.7220  5.0224 1.4359  1.2415  1.4359  1.2415  1.4359  1.2415  9.7220  5.0224 9.7220  5.0224 -0.000000      0.000000  
1 1 1 11 24 1  o 41.537  1.1275 17.279  0.9258  16.784  1.2124  17.971  1.4338  40.847  1.4841 42.228  1.6977 -1.381149      2.254944  
1 1 1 11 24 2  o 11.215  4.0781 0.0000  0.0000  ?       ?       1.1295  1.1854  ?       ?      11.215  4.0781 ?              ?         
1 1 1 11 24 3  o 36.436  1.9352 13.568  1.2663  13.776  2.3926  13.487  1.4925  36.420  3.2848 36.453  2.0472 -0.3247452E-01 3.870481  
1 1 1 11 24 4  o 33.848  1.5839 11.747  1.0694  11.882  1.5740  11.631  1.4576  33.999  2.3147 33.697  2.1627 0.3025703      3.167846  
1 1 1 11 24 5  o 35.627  2.1391 13.222  1.4690  15.056  2.4850  12.237  1.8212  37.213  3.3388 34.041  2.6750 3.172054       4.278280  
1 1 1 11 24 6  o 9.6196  3.0813 -0.1781 1.2705  -0.0894 1.6672  -0.3009 1.9622  9.4153  4.2325 9.8239  4.4793 -0.4085484     6.162653  
1 1 1 11 25 0  o 50.200  1.6161 25.388  1.6189  25.388  1.6189  25.388  1.6189  50.200  1.6161 50.200  1.6161 -0.000000      0.000000  
1 1 1 11 25 1  o 23.828  1.7215 5.7673  0.8118  5.5923  1.0664  6.0086  1.2518  23.432  2.2755 24.224  2.5838 -0.7927418     3.442966  
1 1 1 11 25 2  o 9.9175  3.9344 0.0000  0.0000  ?       ?       0.6573  1.1606  ?       ?      9.9175  3.9344 ?              ?         
1 1 1 11 25 3  o 12.946  3.3944 1.6679  1.2193  0.1609  2.2014  2.3348  1.4644  11.516  5.0369 14.377  4.5516 -2.861574      6.788755  
1 1 1 11 25 4  o 43.659  1.7243 20.155  1.4104  19.188  2.4279  20.648  1.7327  42.510  2.8558 44.809  1.9334 -2.299618      3.448682  
1 1 1 11 25 5  f 19.740  3.4262 5.7851  1.3763  2.9553  2.8185  6.6711  1.5771  14.941  6.0522 24.539  3.2135 -9.597442      6.852380  
1 1 1 11 26 0  o 100.384 1.9269 101.881 3.8653  101.881 3.8653  101.881 3.8653  100.384 1.9269 100.384 1.9269 -0.000000      0.000000  
1 1 1 11 26 1  o 16.328  3.2813 3.2558  1.0622  2.2625  2.2404  3.5438  1.2064  14.708  5.5608 17.949  3.4850 -3.241539      6.562569  
1 1 1 11 26 2  o 12.551  4.1265 0.0000  0.0000  ?       ?       1.7515  1.1980  ?       ?      12.551  4.1265 ?              ?         
1 1 1 11 26 3  o 22.257  3.2539 5.4785  1.1049  6.5272  2.6736  5.2626  1.2134  22.219  5.9115 22.295  2.7211 -0.7685852E-01 6.507720  
1 1 1 11 26 4  o 58.592  1.6142 37.450  1.7644  32.078  2.9581  40.417  2.1983  54.602  2.7088 62.583  1.7563 -7.981819      3.228386  
1 1 1 11 27 0  o 4.9852  3.4676 -0.7977 1.1719  -0.7977 1.1719  -0.7977 1.1719  4.9852  3.4676 4.9852  3.4676 -0.000000      0.000000  
1 1 1 11 27 1  o 49.942  1.6085 25.665  1.3522  26.597  2.8213  25.388  1.5407  49.978  2.8225 49.905  1.5436 0.7341766E-01  3.217044  
1 1 1 11 27 2  o 27.340  2.2452 0.0000  0.0000  ?       ?       7.8269  1.2277  ?       ?      27.340  2.2452 ?              ?         
1 1 1 11 27 3  o 10.318  2.9880 0.7912  1.0415  -1.2894 2.1056  1.4651  1.1983  9.2109  4.3424 11.425  4.1057 -2.214203      5.976061  
1 1 1 11 28 0  f 14.900  4.4566 2.9162  1.1548  2.9162  1.1548  2.9162  1.1548  14.900  4.4566 14.900  4.4566 -0.000000      0.000000  
1 1 1 11 28 1  o 12.012  3.4020 1.3638  1.0036  1.2780  1.0952  1.8136  2.5071  10.830  3.9218 13.194  5.5601 -2.364614      6.804070  
1 1 1 12 1  0  o 37.889  1.1500 14.398  0.8697  14.398  0.8697  14.398  0.8697  37.889  1.1500 37.889  1.1500 -0.000000      0.000000  
1 1 1 12 1  1  o 73.850  1.2222 54.591  1.8050  54.264  2.5695  54.910  2.5361  73.631  1.7449 74.069  1.7120 -0.4379883     2.444477  
1 1 1 12 1  2  o 52.569  0.7928 26.978  0.7821  25.800  0.9440  29.555  1.3963  50.787  0.9294 54.350  1.2845 -3.563927      1.585519  
1 1 1 12 1  3  o 38.016  0.6635 14.543  0.4980  13.879  0.7582  15.046  0.6604  37.248  1.0178 38.784  0.8514 -1.536415      1.326953  
1 1 1 12 1  4  o 85.712  1.0181 73.515  1.7448  73.071  2.4379  73.981  2.4982  85.447  1.4266 85.976  1.4528 -0.5291367     2.036120  
1 1 1 12 1  5  o 103.710 1.2009 107.678 2.4900  106.774 3.5628  108.540 3.4815  103.283 1.7248 104.137 1.6716 -0.8538208     2.401896  
1 1 1 12 1  6  o 82.553  1.0027 67.819  1.6239  70.029  2.5779  66.364  2.0908  83.659  1.5407 81.448  1.2835 2.211235       2.005306  
1 1 1 12 1  7  o 32.633  1.5744 10.708  1.0238  9.7300  1.4555  11.667  1.4405  31.149  2.3363 34.117  2.1111 -2.968084      3.148851  
1 1 1 12 1  8  o 79.570  1.1902 63.188  1.8804  65.375  2.8559  61.514  2.4983  80.774  1.7678 78.367  1.5940 2.406944       2.380342  
1 1 1 12 1  9  o 22.703  3.2389 5.4893  1.4151  5.9179  2.1032  5.1348  1.9129  23.514  4.6375 21.892  4.5229 1.621857       6.477888  
1 1 1 12 1  10 o 36.911  1.8728 13.987  1.3825  14.045  1.9509  13.928  1.9595  36.993  2.6368 36.829  2.6603 0.1636124      3.745680  
1 1 1 12 1  11 o 13.415  3.5430 2.1559  1.3517  0.7755  2.2889  2.8951  1.6750  11.760  5.1400 15.070  4.8777 -3.309958      7.086019  
1 1 1 12 2  0  o 93.560  2.1719 87.734  4.0591  87.734  4.0591  87.734  4.0591  93.560  2.1719 93.560  2.1719 -0.000000      0.000000  
1 1 1 12 2  1  o 147.181 1.6609 216.923 4.8877  214.606 6.8161  219.376 7.0126  146.375 2.3283 147.988 2.3693 -1.613358      3.321859  
1 1 1 12 2  2  o 54.055  0.6695 29.289  0.7220  28.096  1.0440  30.383  0.9997  52.997  0.9850 55.113  0.9069 -2.116173      1.338908  
1 1 1 12 2  3  o 84.954  0.9852 72.108  1.6715  74.306  2.4445  70.178  2.2907  86.167  1.4184 83.742  1.3677 2.424896       1.970449  
1 1 1 12 2  4  o 88.534  1.0460 78.431  1.8514  75.439  2.5984  81.517  2.6387  86.818  1.4965 90.250  1.4619 -3.431717      2.092028  
1 1 1 12 2  5  o 87.654  1.0880 76.924  1.9066  75.257  2.7171  78.540  2.6760  86.717  1.5666 88.591  1.5103 -1.873833      2.176095  
1 1 1 12 2  6  f 35.945  1.2127 13.050  0.8618  11.977  1.2880  13.919  1.1596  34.592  1.8617 37.297  1.5546 -2.705345      2.425384  
1 1 1 12 2  7  o 17.064  2.6020 3.0379  0.8961  4.4384  1.2794  1.6890  1.2556  21.017  3.0436 13.110  4.2212 7.907406       5.204058  
1 1 1 12 2  8  o 72.633  1.3202 52.618  1.8922  54.404  2.9472  51.366  2.4680  73.665  2.0004 71.602  1.7234 2.062950       2.640442  
1 1 1 12 2  9  o 54.225  1.4782 29.257  1.5592  31.273  2.5536  28.060  1.9688  55.650  2.2943 52.800  1.8644 2.849072       2.956347  
1 1 1 12 2  10 o 14.561  3.7066 2.1470  1.3847  1.6269  2.1829  2.4972  1.7912  13.926  5.4312 15.197  5.0456 -1.270961      7.413245  
1 1 1 12 2  11 o 14.337  3.1535 2.6050  1.2835  -0.8423 2.2571  4.2525  1.5603  9.9747  4.6463 18.700  4.2650 -8.724957      6.306998  
1 1 1 12 3  0  o 48.551  0.9259 23.639  0.8973  23.096  1.2760  24.169  1.2621  47.997  1.3316 49.106  1.2870 -0.000000      0.000000  
1 1 1 12 3  1  o 189.245 2.0764 359.302 7.8535  372.466 11.068  345.951 11.146  192.749 2.8710 185.740 3.0004 7.009140       4.152703  
1 1 1 12 3  2  o 105.727 1.0712 112.358 2.2213  109.298 3.4773  114.467 2.8872  104.498 1.6638 106.957 1.3497 -2.459068      2.142411  
1 1 1 12 3  3  o 48.751  0.6901 23.856  0.6669  23.139  1.0044  24.421  0.8919  48.093  1.0442 49.409  0.9025 -1.316460      1.380221  
1 1 1 12 3  4  o 40.709  0.7769 16.700  0.6279  14.993  0.9109  18.246  0.8669  38.711  1.1765 42.707  1.0149 -3.995762      1.553753  
1 1 1 12 3  5  o 18.325  2.0616 3.8301  0.6627  2.2825  1.0723  4.7865  0.8430  14.784  3.6450 21.865  1.9276 -7.081531      4.123281  
1 1 1 12 3  6  o 97.384  1.1985 94.893  2.3340  93.955  3.2708  95.866  3.3316  96.894  1.6878 97.875  1.7020 -0.9801483     2.396960  
1 1 1 12 3  7  o 116.522 1.3312 133.597 3.0376  147.558 4.9098  124.940 3.8664  121.351 2.0230 111.694 1.7308 9.656937       2.662357  
1 1 1 12 3  8  o 37.265  2.9447 17.565  1.6122  8.7451  3.0652  20.938  1.8955  28.835  5.5120 45.695  2.0741 -16.85952      5.889320  
1 1 1 12 3  9  o 22.871  3.3113 5.8110  1.4577  4.3180  2.2590  6.8762  1.9081  19.866  5.5012 25.875  3.6871 -6.009382      6.622538  
1 1 1 12 3  10 o 19.782  3.4287 4.3500  1.3555  5.6738  2.0485  3.3190  1.8079  22.457  4.7113 17.106  4.9826 5.351219       6.857350  
1 1 1 12 3  11 o 11.192  3.3485 0.5967  1.2359  2.0330  2.1512  -0.1109 1.5099  13.333  5.3341 9.0502  4.0493 4.283031       6.696926  
1 1 1 12 4  0  o 112.341 1.8104 126.525 4.0628  127.094 5.7715  125.967 5.7203  112.591 2.5660 112.091 2.5546 -0.000000      0.000000  
1 1 1 12 4  1  o 59.207  0.6522 35.490  0.7504  37.013  0.9656  33.169  1.1922  60.832  0.7937 57.583  1.0352 3.249626       1.304420  
1 1 1 12 4  2  o 174.744 1.7196 304.157 5.9167  316.102 9.2950  296.020 7.6718  177.583 2.6171 171.905 2.2314 5.678375       3.439211  
1 1 1 12 4  3  o 74.132  0.8822 55.214  1.3014  52.339  1.9089  57.710  1.7788  72.319  1.3198 75.945  1.1711 -3.625427      1.764477  
1 1 1 12 4  4  o 51.815  0.7878 26.743  0.8145  28.781  1.2006  25.005  1.1088  53.636  1.1192 49.994  1.1089 3.641876       1.575514  
1 1 1 12 4  5  o 91.088  1.0823 83.061  1.9708  81.416  2.8093  84.654  2.7654  90.199  1.5573 91.977  1.5033 -1.778557      2.164509  
1 1 1 12 4  6  o 79.853  1.0866 63.771  1.7330  64.466  2.5247  63.151  2.3831  80.263  1.5728 79.443  1.4999 0.8204269      2.173279  
1 1 1 12 4  7  o 134.598 1.6639 181.280 4.4674  177.086 6.0722  186.229 6.5961  132.915 2.2842 136.282 2.4200 -3.367859      3.327790  
1 1 1 12 4  8  o 52.298  1.4298 27.098  1.4818  29.823  2.2908  25.138  1.9431  54.526  2.1007 50.071  1.9404 4.454803       2.859693  
1 1 1 12 4  9  o 67.538  1.3460 45.807  1.8074  47.309  2.7251  44.627  2.4151  68.500  1.9891 66.576  1.8138 1.924301       2.691929  
1 1 1 12 4  10 o 66.747  1.3291 45.472  1.6787  44.504  2.8660  45.978  2.0711  66.034  2.1701 67.460  1.5351 -1.426003      2.658110  
1 1 1 12 4  11 o 11.116  3.3564 0.7815  1.2581  1.2781  2.1627  0.5274  1.5468  12.167  5.1473 10.065  4.3089 2.101617       6.712821  
1 1 1 12 5  0  o 27.341  1.0761 7.5115  0.5864  7.5115  0.5864  7.5115  0.5864  27.341  1.0761 27.341  1.0761 -0.000000      0.000000  
1 1 1 12 5  1  o 64.891  0.6820 42.110  0.8686  42.064  1.1246  42.179  1.3673  64.849  0.8671 64.934  1.0528 -0.8479309E-01 1.363944  
1 1 1 12 5  2  o 40.740  0.5501 16.661  0.4313  16.379  0.7118  16.825  0.5421  40.465  0.8795 41.015  0.6608 -0.5504036     1.100102  
1 1 1 12 5  3  f 75.051  0.8862 56.301  1.3269  57.234  1.9535  55.502  1.8079  75.626  1.2916 74.476  1.2137 1.150085       1.772361  
1 1 1 12 5  4  o 91.891  1.0893 84.514  1.9999  84.306  2.8933  84.704  2.7675  91.782  1.5762 92.001  1.5041 -0.2197495     2.178659  
1 1 1 12 5  5  o 272.196 3.0536 744.018 16.610  703.102 23.177  787.223 23.817  264.488 4.3815 279.904 4.2544 -15.41574      6.107157  
1 1 1 12 5  6  o 39.155  1.2759 15.365  0.9976  14.436  1.4144  16.285  1.4072  37.974  1.8623 40.335  1.7444 -2.361668      2.551716  
1 1 1 12 5  7  o 115.459 1.5075 133.657 3.4787  137.731 4.8870  129.472 4.9531  117.249 2.0840 113.670 2.1787 3.579468       3.014942  
1 1 1 12 5  8  o 90.175  1.4558 81.592  2.6251  79.484  3.6802  83.776  3.7456  88.988  2.0678 91.363  2.0498 -2.374489      2.911643  
1 1 1 12 5  9  o 53.959  1.5545 29.465  1.6624  29.010  2.5156  29.817  2.2150  53.551  2.3488 54.368  2.0371 -0.8171043     3.109079  
1 1 1 12 5  10 o 29.930  2.5605 9.6752  1.3847  9.0198  2.5174  9.9596  1.6581  28.803  4.3701 31.057  2.6695 -2.254517      5.120938  
1 1 1 12 5  11 o 11.469  3.4470 0.9714  1.4016  0.3324  2.1607  1.4356  1.8416  10.930  4.8682 12.008  4.8814 -1.078126      6.894006  
1 1 1 12 6  0  o 19.166  1.7471 3.7659  0.6592  3.7659  0.6592  3.7659  0.6592  19.166  1.7471 19.166  1.7471 -0.000000      0.000000  
1 1 1 12 6  1  o 123.178 1.5697 149.385 3.3015  147.055 3.7724  157.010 6.8242  121.215 1.5561 125.142 2.7266 -3.926445      3.139376  
1 1 1 12 6  2  o 101.025 1.0228 102.385 2.0210  100.983 3.2015  103.315 2.6058  100.440 1.5938 101.611 1.2822 -1.171082      2.045530  
1 1 1 12 6  3  o 72.790  0.8865 52.985  1.2806  53.283  1.9374  52.755  1.7067  72.968  1.3276 72.611  1.1752 0.3565140      1.773005  
1 1 1 12 6  4  o 79.140  0.9811 62.652  1.5525  63.329  2.2271  62.011  2.1654  79.556  1.3997 78.725  1.3753 0.8312988      1.962296  
1 1 1 12 6  5  o 11.591  2.3257 1.4029  0.6382  0.2133  1.0223  2.1628  0.8170  8.7513  3.6103 14.431  2.9329 -5.679569      4.651447  
1 1 1 12 6  6  o 65.333  1.0982 42.716  1.4311  42.813  2.1027  42.632  1.9534  65.400  1.6075 65.265  1.4965 0.1345520      2.196324  
1 1 1 12 6  7  o 86.604  1.3124 75.149  2.2667  75.471  3.0944  74.776  3.3296  86.810  1.7823 86.398  1.9269 0.4115677      2.624783  
1 1 1 12 6  8  o 77.329  1.3853 59.903  2.1361  58.167  2.8938  61.982  3.1663  76.111  1.9010 78.547  2.0156 -2.436279      2.770629  
1 1 1 12 6  9  o 31.138  2.8158 10.023  1.7505  9.9213  2.5428  10.115  2.4135  30.956  4.1072 31.320  3.8529 -0.3643322     5.631534  
1 1 1 12 6  10 o 14.851  3.7115 2.3255  1.5467  -0.4303 2.7506  3.5998  1.8704  12.110  5.4405 17.592  5.0499 -5.482444      7.422978  
1 1 1 12 7  0  o 80.414  1.2679 64.798  2.0367  64.826  2.8996  64.770  2.8615  80.430  1.8046 80.397  1.7815 -0.000000      0.000000  
1 1 1 12 7  1  o 26.948  0.5817 7.2335  0.3086  7.0966  0.4008  7.4329  0.4838  26.637  0.7523 27.259  0.8874 -0.6226940     1.163377  
1 1 1 12 7  2  o 72.237  0.7595 52.135  1.0714  52.538  1.7139  51.877  1.3727  72.462  1.1826 72.012  0.9531 0.4500275      1.518915  
1 1 1 12 7  3  o 91.098  1.0476 83.020  1.9064  83.799  2.7716  82.321  2.6264  91.502  1.5145 90.695  1.4479 0.8067932      2.095262  
1 1 1 12 7  4  o 167.728 2.3170 276.798 7.1893  268.302 8.5942  296.601 13.121  163.624 2.6262 171.831 3.8180 -8.207779      4.633996  
1 1 1 12 7  5  o 77.500  1.0725 60.098  1.6622  60.279  2.3349  59.913  2.3668  77.619  1.5041 77.382  1.5293 0.2367096      2.145002  
1 1 1 12 7  6  o 40.691  1.5117 16.647  1.2260  15.645  1.7734  17.565  1.6967  39.510  2.2442 41.873  2.0261 -2.362938      3.023469  
1 1 1 12 7  7  o 159.029 1.9145 254.067 6.0886  258.822 8.6291  249.352 8.5921  160.517 2.6879 157.542 2.7269 2.974258       3.828965  
1 1 1 12 7  8  o 131.881 1.6805 175.082 4.4302  174.002 6.1565  176.242 6.3799  131.472 2.3414 132.289 2.4114 -0.8169708     3.361051  
1 1 1 12 7  9  o 46.593  1.8944 22.083  1.7064  21.917  2.7890  22.183  2.1573  46.359  3.0081 46.827  2.3034 -0.4685135     3.788721  
1 1 1 12 7  10 o 21.520  3.4395 6.1638  1.3050  3.6908  2.7666  6.8715  1.4799  17.451  6.2416 25.589  2.8917 -8.138630      6.878949  
1 1 1 12 8  0  o 5.1031  2.2522 0.1883  0.4497  0.2362  0.5717  0.1105  0.7285  5.0246  3.0683 5.1815  3.2976 -0.000000      0.000000  
1 1 1 12 8  1  o 33.450  0.5153 11.064  0.3408  10.407  0.4441  12.004  0.5313  32.257  0.6884 34.642  0.7668 -2.385586      1.030530  
1 1 1 12 8  2  o 80.711  0.8429 65.424  1.3291  64.034  2.1084  66.341  1.7122  79.992  1.3179 81.431  1.0513 -1.439499      1.685845  
1 1 1 12 8  3  o 26.638  0.8872 7.0781  0.4665  7.2291  0.7240  6.9710  0.6100  26.879  1.3467 26.397  1.1554 0.4820118      1.774411  
1 1 1 12 8  4  o 123.767 1.7366 153.378 4.0234  153.209 4.8927  153.732 7.0712  123.702 1.9776 123.831 2.8552 -0.1292572     3.473164  
1 1 1 12 8  5  o 188.910 2.2540 356.668 8.4961  342.703 11.550  373.137 12.542  184.902 3.1232 192.918 3.2507 -8.016602      4.507906  
1 1 1 12 8  6  o 104.871 1.3735 110.093 2.8768  108.489 3.9533  111.899 4.1941  104.064 1.8995 105.678 1.9844 -1.614326      2.746940  
1 1 1 12 8  7  o 115.610 1.5411 134.170 3.5530  134.329 4.8448  133.984 5.2263  115.701 2.0937 115.519 2.2621 0.1821213      3.082277  
1 1 1 12 8  8  o 76.910  1.5320 59.582  2.3242  47.330  3.2165  72.970  3.3622  68.585  2.3449 85.236  1.9723 -16.65063      3.064055  
1 1 1 12 8  9  o 15.478  4.0519 2.2015  1.6648  2.4354  2.4040  1.9859  2.3077  15.942  5.8067 15.013  5.6526 0.9291506      8.103704  
1 1 1 12 8  10 o 34.928  2.3478 13.755  1.4953  11.245  2.5598  15.055  1.8423  31.813  4.0232 38.043  2.4214 -6.230268      4.695683  
1 1 1 12 9  0  o 74.239  1.1815 55.228  1.7522  55.559  2.4952  54.905  2.4612  74.459  1.6775 74.020  1.6644 -0.000000      0.000000  
1 1 1 12 9  1  f 144.636 1.4324 209.152 4.0692  207.421 5.2682  211.714 6.4069  143.918 1.8303 145.353 2.2039 -1.435104      2.864793  
1 1 1 12 9  2  o 108.337 1.2086 117.558 2.6160  111.115 3.6914  124.059 3.7079  105.351 1.7520 111.324 1.6654 -5.973686      2.417181  
1 1 1 12 9  3  o 181.662 1.8763 331.035 6.7221  328.790 10.393  332.650 8.8141  181.099 2.8694 182.225 2.4185 -1.125854      3.752632  
1 1 1 12 9  4  o 145.920 2.0650 210.816 5.6857  205.795 6.9300  221.155 9.9451  143.346 2.4172 148.495 3.3486 -5.148743      4.129935  
1 1 1 12 9  5  o 151.757 1.8221 230.775 5.5147  231.527 7.5297  229.905 8.0995  152.034 2.4763 151.480 2.6735 0.5542755      3.644104  
1 1 1 12 9  6  o 86.381  1.2101 74.674  2.0894  71.398  2.9143  78.138  2.9972  84.432  1.7258 88.329  1.6966 -3.897308      2.420123  
1 1 1 12 9  7  o 52.994  1.6471 27.973  1.7326  23.523  2.3493  33.281  2.5655  48.400  2.4270 57.589  2.2274 -9.189556      3.294199  
1 1 1 12 9  8  o 25.456  3.1740 6.7408  1.5767  6.8437  2.1554  6.6225  2.3125  25.899  4.1612 25.012  4.7938 0.8870678      6.347925  
1 1 1 12 9  9  o 52.037  1.6290 27.553  1.6933  25.911  2.3856  29.221  2.4040  50.450  2.3643 53.623  2.2416 -3.173405      3.258007  
1 1 1 12 9  10 o 35.145  2.0422 13.215  1.3735  12.686  2.2666  13.523  1.7267  34.267  3.3072 36.022  2.3967 -1.754238      4.084376  
1 1 1 12 10 0  o 10.499  2.3689 1.3964  0.4321  1.4098  0.5554  1.3759  0.6877  10.833  2.9697 10.166  3.6915 -0.000000      0.000000  
1 1 1 12 10 1  o 102.006 1.0619 104.935 2.1457  111.339 2.8993  97.179  3.1906  105.480 1.3743 98.532  1.6191 6.948494       2.123710  
1 1 1 12 10 2  o 46.063  0.8203 21.147  0.7536  22.260  1.1175  20.219  1.0206  47.170  1.1845 44.956  1.1351 2.214638       1.640566  
1 1 1 12 10 3  o 131.058 1.4360 170.025 3.6694  180.597 5.9658  163.591 4.6538  134.281 2.2214 127.836 1.8202 6.445763       2.871905  
1 1 1 12 10 4  o 63.226  1.3076 39.945  1.6160  39.718  2.0734  40.298  2.5794  63.002  1.6455 63.449  2.0326 -0.4477310     2.615175  
1 1 1 12 10 5  f 89.098  1.1907 79.480  2.1214  80.988  2.9912  77.954  3.0091  89.949  1.6627 88.246  1.7049 1.703255       2.381467  
1 1 1 12 10 6  o 42.663  1.8212 19.264  1.4695  13.979  2.2671  23.094  1.9297  37.313  3.0380 48.013  2.0096 -10.70042      3.642500  
1 1 1 12 10 7  o 107.706 1.4237 116.295 3.0665  117.329 4.3740  115.295 4.3003  108.176 2.0217 107.236 2.0051 0.9395828      2.847396  
1 1 1 12 10 8  o 31.879  3.8556 10.754  2.2728  10.961  3.8793  10.646  2.8045  31.618  6.3582 32.140  4.3630 -0.5224152     7.711166  
1 1 1 12 10 9  o 37.642  2.0481 14.879  1.5035  12.332  2.2542  16.919  2.0178  34.542  3.2630 40.742  2.4764 -6.199520      4.096262  
1 1 1 12 10 10 o 45.162  1.6543 20.670  1.4393  23.651  2.4427  19.085  1.7813  47.377  2.5779 42.947  2.0739 4.430119       3.308571  
1 1 1 12 11 0  o 74.368  1.0844 55.465  1.5844  55.772  2.0641  55.024  2.4720  74.631  1.3839 74.105  1.6698 -0.000000      0.000000  
1 1 1 12 11 1  o 64.602  0.8134 42.012  1.0439  38.805  1.5299  44.805  1.4278  62.279  1.2283 66.924  1.0668 -4.644966      1.626850  
1 1 1 12 11 2  o 157.378 1.6749 247.923 5.1531  248.997 8.2124  247.226 6.6181  157.630 2.6049 157.126 2.1060 0.5042877      3.349771  
1 1 1 12 11 3  o 21.900  1.7238 4.5127  0.6362  5.3529  1.3774  4.2848  0.7173  23.109  2.9802 20.691  1.7333 2.417259       3.447625  
1 1 1 12 11 4  o 35.394  1.9293 12.168  1.1756  11.818  1.3445  13.305  2.4231  34.361  1.9564 36.427  3.3259 -2.066055      3.858649  
1 1 1 12 11 5  o 73.771  1.1359 54.439  1.6741  53.528  2.3065  55.454  2.4335  73.121  1.5772 74.421  1.6350 -1.300667      2.271722  
1 1 1 12 11 6  o 67.778  1.2794 46.006  1.7335  46.352  2.4936  45.682  2.4115  68.023  1.8329 67.532  1.7855 0.4908676      2.558796  
1 1 1 12 11 7  o 50.103  1.5691 25.330  1.5624  24.143  2.3117  26.327  2.1199  49.002  2.3587 51.203  2.0701 -2.200565      3.138296  
1 1 1 12 11 8  o 25.171  3.0951 6.6393  1.5163  7.7317  2.2360  5.7092  2.0633  27.332  4.0905 23.010  4.6460 4.321346       6.190102  
1 1 1 12 11 9  o 35.050  2.2605 12.638  1.5521  13.513  2.4890  12.082  1.9853  35.911  3.4655 34.189  2.9034 1.721115       4.521025  
1 1 1 12 11 10 o 17.080  3.3257 3.8665  1.2359  2.4117  2.0040  4.7594  1.5700  14.084  5.2745 20.076  4.0523 -5.991217      6.651408  
1 1 1 12 12 0  o 26.871  1.4200 7.2711  0.6959  7.1555  0.8340  7.5362  1.2627  26.605  1.5789 27.137  2.3606 -0.000000      0.000000  
1 1 1 12 12 1  o 175.993 2.0021 310.084 7.0301  316.511 10.352  304.582 9.5773  177.671 2.9132 174.316 2.7471 3.354752       4.004203  
1 1 1 12 12 2  o 32.812  0.6920 10.791  0.4518  9.4352  0.6336  12.192  0.6443  30.712  1.0316 34.913  0.9227 -4.201124      1.384028  
1 1 1 12 12 3  o 164.536 1.8448 271.607 5.9129  269.161 9.4854  273.162 7.5619  163.898 2.8937 165.173 2.2891 -1.274841      3.689615  
1 1 1 12 12 4  o 117.338 1.4504 137.855 3.4037  136.990 4.8090  138.723 4.8180  116.969 2.0557 117.707 2.0466 -0.7384338     2.900764  
1 1 1 12 12 5  o 71.928  1.1489 51.830  1.6509  52.318  2.2872  51.300  2.3855  72.284  1.5821 71.572  1.6665 0.7119293      2.297881  
1 1 1 12 12 6  f 61.199  1.3082 37.619  1.5981  35.213  2.2730  39.971  2.2473  59.255  1.9180 63.144  1.7795 -3.889107      2.616361  
1 1 1 12 12 7  o 127.262 1.6834 162.924 4.2778  160.827 5.8690  165.302 6.2483  126.410 2.3214 128.115 2.4385 -1.704254      3.366818  
1 1 1 12 12 8  o 36.424  2.0219 13.407  1.3953  13.773  2.4053  13.222  1.7130  36.700  3.2770 36.149  2.3694 0.5513611      4.043882  
1 1 1 12 12 9  o 11.644  3.4514 0.6352  1.3202  0.3494  2.2156  0.7925  1.6439  11.939  5.1356 11.348  4.6124 0.5912228      6.902839  
1 1 1 12 12 10 o 11.611  3.4029 0.7665  1.2588  2.5026  2.1794  -0.1028 1.5421  14.094  5.4411 9.1292  4.0882 4.964392       6.805804  
1 1 1 12 13 0  o 61.768  1.0715 38.061  1.2427  37.729  1.5148  38.744  2.1733  61.380  1.2351 62.157  1.7513 -0.000000      0.000000  
1 1 1 12 13 1  o 78.496  0.8892 61.551  1.3864  60.876  1.8504  62.414  2.0931  78.008  1.1861 78.983  1.3250 -0.9751968     1.778335  
1 1 1 12 13 2  o 186.177 1.7579 347.319 6.5411  340.836 9.3702  353.482 9.1351  184.475 2.5397 187.879 2.4311 -3.403351      3.515743  
1 1 1 12 13 3  o 28.047  1.6969 7.9626  0.9395  7.2378  1.4075  8.5450  1.2617  26.880  2.6182 29.215  2.1593 -2.334745      3.393733  
1 1 1 12 13 4  o 144.006 1.7991 207.958 5.1815  207.558 7.3198  208.360 7.3358  143.867 2.5439 144.145 2.5446 -0.2777710     3.598144  
1 1 1 12 13 5  o 63.292  1.6666 41.823  2.0062  47.029  2.5774  33.821  3.1957  68.525  1.8806 58.060  2.7521 10.46515       3.333299  
1 1 1 12 13 6  o 102.845 1.4471 106.111 2.9724  113.323 4.2240  99.037  4.1833  106.316 1.9865 99.373  2.1049 6.942894       2.894265  
1 1 1 12 13 7  o 39.660  1.9114 14.308  1.4300  21.031  2.6093  11.421  1.7097  45.648  2.8581 33.672  2.5387 11.97638       3.822824  
1 1 1 12 13 8  o 18.257  3.4783 3.6948  1.2594  3.4745  2.1681  3.8069  1.5472  17.803  5.5206 18.712  4.2328 -0.9084148     6.956556  
1 1 1 12 13 9  o 13.062  3.4092 1.6436  1.1391  2.2848  1.9130  1.2914  1.4180  14.401  5.1862 11.722  4.4263 2.678736       6.818315  
1 1 1 12 14 0  o 142.361 1.9857 202.152 5.4689  199.397 6.8946  206.825 8.9809  141.094 2.4449 143.629 3.1297 -0.000000      0.000000  
1 1 1 12 14 1  o 250.190 2.5519 626.191 12.677  614.301 16.867  641.625 19.217  247.510 3.4074 252.870 3.7999 -5.359848      5.103853  
1 1 1 12 14 2  o 159.839 1.7794 255.220 5.5499  252.887 7.0924  258.906 8.9137  158.926 2.2314 160.753 2.7725 -1.826279      3.558885  
1 1 1 12 14 3  o 47.914  1.1405 23.012  1.0899  25.074  1.5456  20.973  1.5371  50.054  1.5439 45.774  1.6790 4.279598       2.280931  
1 1 1 12 14 4  o 80.881  1.2248 65.552  1.9801  66.619  2.7667  64.432  2.8352  81.559  1.6962 80.204  1.7675 1.355118       2.449691  
1 1 1 12 14 5  o 36.750  2.2451 13.404  1.6384  11.964  2.1673  15.324  2.5028  34.481  3.1427 39.020  3.2071 -4.538609      4.490203  
1 1 1 12 14 6  o 67.872  1.3596 46.218  1.8453  45.984  2.6285  46.445  2.5911  67.701  1.9413 68.044  1.9040 -0.3425446     2.719156  
1 1 1 12 14 7  o 23.690  2.8242 6.0778  1.2386  5.0750  2.0012  6.7004  1.5769  21.707  4.7406 25.674  3.0709 -3.966978      5.648339  
1 1 1 12 14 8  o 10.800  3.0926 0.1508  1.2044  -2.5311 2.0277  1.6128  1.4971  8.6463  4.1396 12.954  4.5956 -4.308226      6.185148  
1 1 1 12 14 9  o 10.679  3.2081 0.5329  1.1693  0.4367  1.9087  0.5906  1.4794  11.027  4.7552 10.330  4.3075 0.6967821      6.416139  
1 1 1 12 15 0  o 14.620  3.0581 2.7578  0.7620  3.0039  0.9357  2.2732  1.3131  16.527  3.1562 12.712  5.2390 -0.000000      0.000000  
1 1 1 12 15 1  o 99.462  1.0824 99.077  2.1360  99.715  2.8518  98.262  3.2238  99.831  1.4283 99.093  1.6267 0.7379761      2.164758  
1 1 1 12 15 2  o 79.514  1.0932 63.281  1.7379  61.339  2.4516  65.244  2.4641  78.287  1.5658 80.742  1.5259 -2.455215      2.186347  
1 1 1 12 15 3  o 81.291  1.1545 66.112  1.8702  66.809  2.7729  65.529  2.5330  81.680  1.6974 80.902  1.5655 0.7779312      2.309093  
1 1 1 12 15 4  o 89.791  1.3285 80.462  2.3800  84.717  3.5187  76.875  3.2313  91.969  1.9130 87.614  1.8441 4.354942       2.657092  
1 1 1 12 15 5  o 14.485  3.9053 1.5272  1.5703  1.9781  1.9870  0.7772  2.5628  14.923  5.2944 14.047  5.7424 0.8754253      7.810609  
1 1 1 12 15 6  o 50.768  1.3425 26.310  1.3028  24.373  2.1468  27.439  1.6391  49.231  2.1804 52.306  1.5668 -3.075207      2.684976  
1 1 1 12 15 7  o 18.558  3.2650 3.7312  1.1378  3.6043  2.0827  3.7852  1.3585  18.238  5.3593 18.878  3.7308 -0.6394978     6.530027  
1 1 1 12 15 8  f 33.799  1.7594 11.832  1.1164  11.323  1.9221  12.091  1.3715  33.097  2.9037 34.501  1.9876 -1.403465      3.518824  
1 1 1 12 15 9  o 9.9645  2.9888 0.3370  1.1030  -1.9060 2.0972  1.1948  1.2969  8.8676  4.2370 11.061  4.2165 -2.193895      5.977554  
1 1 1 12 16 0  f 10.068  2.8161 1.0540  0.6972  0.0172  0.8958  2.6475  1.1105  5.4974  3.5606 14.638  4.3639 -0.000000      0.000000  
1 1 1 12 16 1  o 74.015  0.8812 55.026  1.2931  56.546  1.7325  53.113  1.9431  75.177  1.1523 72.852  1.3336 2.324440       1.762467  
1 1 1 12 16 2  o 107.361 1.3730 115.505 2.9461  116.373 4.1014  114.581 4.2346  107.781 1.9027 106.940 1.9799 0.8410873      2.745931  
1 1 1 12 16 3  o 45.182  1.2582 20.428  1.1363  19.965  1.5753  20.930  1.6405  44.649  1.7641 45.714  1.7943 -1.065083      2.516316  
1 1 1 12 16 4  o 85.022  1.2292 72.292  2.0820  74.081  3.1005  70.824  2.8096  85.971  1.8032 84.074  1.6709 1.897385       2.458376  
1 1 1 12 16 5  o 12.740  3.7800 0.1958  1.5907  -0.2113 2.0217  0.8573  2.5772  11.291  4.8819 14.189  5.7723 -2.897160      7.559926  
1 1 1 12 16 6  o 29.204  2.3244 8.6746  1.3422  8.4076  2.0405  8.8782  1.7820  28.776  3.5456 29.633  3.0068 -0.8572884     4.648852  
1 1 1 12 16 7  o 43.082  1.4353 17.735  1.0917  20.959  2.1994  16.681  1.2576  45.445  2.4199 40.719  1.5442 4.725952       2.870582  
1 1 1 12 16 8  o 9.7069  2.8988 0.1223  1.0344  -1.7801 1.8649  0.9678  1.2432  8.6388  4.0768 10.775  4.1223 -2.136355      5.797668  
1 1 1 12 16 9  o 12.451  3.4477 1.4785  1.1072  2.5258  2.2339  1.1374  1.2748  14.170  5.5009 10.732  4.1577 3.437734       6.895393  
1 1 1 12 17 0  o 140.640 1.9857 197.687 5.3931  195.569 6.7866  201.318 8.8841  139.677 2.4311 141.603 3.1404 -0.000000      0.000000  
1 1 1 12 17 1  o 20.417  1.4316 4.2594  0.5726  4.7607  0.7680  3.6318  0.8593  21.801  1.7614 19.032  2.2574 2.769434       2.863254  
1 1 1 12 17 2  o 14.661  3.0633 2.2006  0.9891  1.4925  1.4523  2.8132  1.3509  12.933  4.5325 16.388  4.1222 -3.454968      6.126647  
1 1 1 12 17 3  o 42.980  1.4345 18.690  1.2096  17.549  1.8722  19.508  1.5847  41.833  2.2377 44.128  1.7956 -2.295055      2.869073  
1 1 1 12 17 4  o 52.764  1.7264 29.060  1.7500  34.204  2.3238  22.322  2.6597  58.407  1.9893 47.122  2.8222 11.28543       3.452830  
1 1 1 12 17 5  o 33.179  2.2572 10.896  1.4723  9.8876  1.8841  12.477  2.3595  31.274  3.0123 35.085  3.3625 -3.810934      4.514465  
1 1 1 12 17 6  o 12.063  3.4475 0.7182  1.2667  1.1537  1.9957  0.4244  1.6392  13.124  5.1740 11.002  4.5576 2.121952       6.895059  
1 1 1 12 17 7  o 17.803  3.2247 3.7705  1.0749  2.2775  2.3281  4.1751  1.2119  15.456  5.7054 20.150  3.0071 -4.694057      6.449315  
1 1 1 12 17 8  o 20.177  2.9629 5.0217  1.0283  3.8324  2.0270  5.4338  1.1932  17.587  5.3150 22.767  2.6205 -5.180033      5.925850  
1 1 1 12 18 0  o 145.829 2.0563 211.768 5.7744  207.691 7.2228  218.989 9.6125  143.952 2.5105 147.706 3.2574 -0.000000      0.000000  
1 1 1 12 18 1  o 145.779 1.4382 212.891 4.1928  209.142 5.9108  216.689 5.9485  144.485 2.0455 147.072 2.0223 -2.586914      2.876400  
1 1 1 12 18 2  f 59.540  1.2107 35.299  1.4318  37.290  2.1782  33.785  1.9000  61.004  1.7853 58.076  1.6358 2.928448       2.421400  
1 1 1 12 18 3  o 22.263  2.7216 5.0434  1.1271  5.2617  1.9191  4.9285  1.3926  22.405  4.4408 22.122  3.1475 0.2826405      5.443127  
1 1 1 12 18 4  o 53.870  1.2900 29.120  1.3896  29.787  1.9674  28.456  1.9630  54.488  1.8054 53.253  1.8431 1.234962       2.579998  
1 1 1 12 18 5  o 20.061  3.1061 4.1188  1.2554  6.0130  1.8777  2.5876  1.6882  24.298  3.8638 15.823  4.8645 8.475517       6.212230  
1 1 1 12 18 6  o 33.986  2.3196 11.890  1.5235  12.098  1.9325  11.548  2.4763  34.486  2.8019 33.485  3.6976 1.001385       4.639239  
1 1 1 12 18 7  o 38.264  1.5498 14.996  1.0851  14.804  1.9747  15.080  1.2988  37.929  2.6032 38.599  1.6824 -0.6698914     3.099536  
1 1 1 12 18 8  o 16.336  3.1670 3.2879  0.9881  2.8671  2.0466  3.4158  1.1283  15.211  5.3755 17.462  3.3502 -2.250422      6.334051  
1 1 1 12 19 0  o 33.862  1.8607 10.453  1.0600  9.4693  1.1923  14.161  2.3153  30.561  1.9674 37.164  3.1588 -0.000000      0.000000  
1 1 1 12 19 1  o 56.288  0.8506 31.705  0.9572  31.212  1.3324  32.231  1.3760  55.837  1.1931 56.740  1.2126 -0.9028778     1.701163  
1 1 1 12 19 2  o 46.289  2.0830 22.244  1.6692  20.155  3.2514  22.991  1.9450  44.696  3.6373 47.883  2.0311 -3.186993      4.165908  
1 1 1 12 19 3  o 83.515  1.2753 70.127  2.1115  68.493  3.1843  71.410  2.8208  82.627  1.9269 84.402  1.6711 -1.775139      2.550562  
1 1 1 12 19 4  o 48.101  1.4505 23.201  1.3927  23.938  2.0458  22.564  1.9014  48.806  2.0958 47.395  2.0059 1.411224       2.901048  
1 1 1 12 19 5  o 17.989  3.4466 3.3406  1.3435  5.2235  2.0017  1.7970  1.8123  21.964  4.6941 14.014  5.0479 7.949650       6.893151  
1 1 1 12 19 6  o 47.332  1.9817 22.597  1.7849  21.797  2.1916  24.174  3.0760  46.274  2.3681 48.391  3.1783 -2.117622      3.963493  
1 1 1 12 19 7  o 30.283  2.1605 9.7634  1.2793  9.2070  1.9935  10.153  1.6680  29.356  3.3955 31.209  2.6723 -1.853569      4.320926  
1 1 1 12 19 8  o 7.6365  2.5639 -0.9389 0.9198  -1.3721 1.8551  -0.7978 1.0591  8.5596  4.0501 6.7134  3.1450 1.846141       5.127801  
1 1 1 12 20 0  o 200.182 2.8681 407.052 11.072  418.225 14.048  388.734 17.988  204.027 3.4450 196.337 4.5864 -0.000000      0.000000  
1 1 1 12 20 1  o 46.182  0.9609 21.254  0.8841  20.275  1.1894  22.463  1.3218  45.001  1.3216 47.363  1.3953 -2.362621      1.921859  
1 1 1 12 20 2  o 50.585  1.6576 22.874  1.4994  32.424  3.0527  19.837  1.7214  56.721  2.6909 44.449  1.9364 12.27221       3.315209  
1 1 1 12 20 3  o 31.660  2.0877 10.115  1.2875  10.154  2.0710  10.090  1.6438  31.675  3.2692 31.645  2.5973 0.2987480E-01  4.175341  
1 1 1 12 20 4  o 43.758  1.4834 19.450  1.2768  18.412  1.9633  20.210  1.6809  42.703  2.2987 44.812  1.8755 -2.108990      2.966738  
1 1 1 12 20 5  o 55.929  1.4079 31.771  1.5651  28.957  2.2709  34.318  2.1601  53.519  2.1215 58.338  1.8514 -4.819351      2.815759  
1 1 1 12 20 6  o 17.218  4.0490 3.0089  1.5377  2.3233  1.8460  4.5627  2.7791  14.809  5.1177 19.627  6.2760 -4.818021      8.098066  
1 1 1 12 20 7  o 11.152  3.3129 0.2988  1.2582  1.8898  2.0541  -0.6566 1.5917  13.512  5.2688 8.7926  4.0176 4.719363       6.625787  
1 1 1 12 21 0  o 29.554  2.1497 7.5462  1.1484  5.1883  1.3479  13.792  2.1937  22.439  3.0488 36.668  3.0315 -0.000000      0.000000  
1 1 1 12 21 1  o 59.737  1.0686 35.270  1.2104  37.371  2.1008  34.225  1.4809  61.026  1.7213 58.448  1.2669 2.578789       2.137225  
1 1 1 12 21 2  o 75.904  1.5366 58.259  2.1975  56.899  3.7870  58.949  2.6982  75.164  2.5192 76.645  1.7602 -1.481140      3.073171  
1 1 1 12 21 3  f 71.337  1.2797 51.181  1.8205  51.237  2.6794  51.134  2.4811  71.357  1.8775 71.317  1.7395 0.4039001E-01  2.559467  
1 1 1 12 21 4  o 27.941  1.9697 7.9071  1.0968  8.2619  1.6336  7.6159  1.4801  28.496  2.8664 27.385  2.7023 1.110460       3.939402  
1 1 1 12 21 5  o 46.333  1.5028 21.725  1.3898  22.474  2.0433  21.080  1.8959  47.061  2.1709 45.606  2.0785 1.455093       3.005523  
1 1 1 12 21 6  o 32.280  2.4358 11.135  1.5704  10.372  2.1705  11.973  2.2749  31.094  3.4902 33.466  3.3988 -2.371784      4.871689  
1 1 1 12 21 7  o 23.937  2.7460 6.6490  1.2609  8.1262  1.8168  5.2764  1.7514  27.026  3.3613 20.849  4.3432 6.176289       5.491962  
1 1 1 12 22 0  o 80.496  1.3644 63.475  2.0788  60.312  2.5317  70.021  3.6419  77.537  1.6342 83.455  2.1853 -0.000000      0.000000  
1 1 1 12 22 1  o 51.397  1.0621 26.054  1.0310  25.170  1.2552  27.886  1.8078  50.108  1.2525 52.685  1.7157 -2.577106      2.124180  
1 1 1 12 22 2  o 17.205  3.2810 3.1747  1.0680  3.0666  2.0763  3.2137  1.2454  17.043  5.4222 17.367  3.6960 -0.3246441     6.562050  
1 1 1 12 22 3  o 20.923  2.6398 4.5682  1.0823  4.3343  1.5066  4.8176  1.5558  20.191  3.8689 21.654  3.5924 -1.462727      5.279593  
1 1 1 12 22 4  o 12.797  3.2821 1.4606  1.1012  0.9187  1.5274  2.0470  1.5890  11.495  4.5282 14.098  4.7523 -2.603250      6.564251  
1 1 1 12 22 5  o 22.246  2.5255 5.2569  1.0911  6.2031  1.6154  4.4631  1.4796  24.298  3.3240 20.193  3.8030 4.105412       5.050958  
1 1 1 12 22 6  o 17.855  3.6008 4.3071  1.4125  5.1001  1.6762  2.3644  2.6235  20.981  4.1420 14.729  5.8913 6.252559       7.201633  
1 1 1 12 23 0  o 35.961  1.9530 13.097  1.3959  13.097  1.3959  13.097  1.3959  35.961  1.9530 35.961  1.9530 -0.000000      0.000000  
1 1 1 12 23 1  o 77.762  1.1989 60.716  1.8627  63.828  2.7061  57.913  2.5680  79.651  1.6987 75.873  1.6923 3.778168       2.397810  
1 1 1 12 23 2  o 33.993  1.7948 11.442  1.0877  12.400  2.1159  11.098  1.2680  34.821  3.0383 33.166  1.9116 1.655212       3.589639  
1 1 1 12 23 3  o 31.395  1.8313 10.042  1.1468  10.383  1.6954  9.7542  1.5571  31.868  2.6600 30.923  2.5177 0.9450302      3.662562  
1 1 1 12 23 4  o 39.656  1.5594 16.182  1.2268  14.517  1.7843  17.675  1.6895  37.642  2.3701 41.669  2.0273 -4.027409      3.118843  
1 1 1 12 23 5  o 10.477  3.1416 0.3619  1.1541  1.0299  1.7236  -0.1810 1.5538  11.623  4.7233 9.3302  4.1436 2.292710       6.283212  
1 1 1 12 23 6  o 16.074  3.4537 3.4362  1.2675  4.2186  1.6599  2.3416  1.9632  18.368  4.5388 13.781  5.2069 4.586798       6.907370  
1 1 1 12 24 0  o 6.4484  4.1611 0.1161  1.2067  0.1161  1.2067  0.1161  1.2067  6.4484  4.1611 6.4484  4.1611 -0.000000      0.000000  
1 1 1 12 24 1  o 26.921  3.1600 8.7225  1.2952  6.2958  2.7283  9.4286  1.4716  23.417  5.8389 30.424  2.4186 -7.006144      6.319983  
1 1 1 12 24 2  f 28.795  2.0819 8.5249  1.0439  8.5273  2.0606  8.5240  1.2108  28.601  3.6023 28.990  2.0883 -0.3888836     4.163834  
1 1 1 12 24 3  o 14.290  3.3696 2.2151  1.1338  1.8686  1.7500  2.4658  1.4885  13.683  4.9572 14.897  4.5653 -1.213434      6.739134  
1 1 1 12 24 4  o 28.301  2.1143 8.5132  1.1939  8.9695  1.6684  8.0344  1.7092  29.148  2.8620 27.455  3.1128 1.693419       4.228543  
1 1 1 12 24 5  o 15.028  3.2641 2.7730  1.0813  3.1935  1.5617  2.3858  1.4987  16.047  4.6171 14.009  4.6153 2.038154       6.528299  
1 1 1 12 25 0  o 18.683  4.0560 4.0401  1.3273  4.0401  1.3273  4.0401  1.3273  18.683  4.0560 18.683  4.0560 -0.000000      0.000000  
1 1 1 12 25 1  o 53.241  1.5375 28.284  1.4862  30.540  2.8017  27.400  1.7532  54.465  2.5720 52.016  1.6852 2.448666       3.074939  
1 1 1 12 25 2  o 22.911  2.5426 0.0000  0.0000  ?       ?       5.4226  1.1651  ?       ?      22.911  2.5426 ?              ?         
1 1 1 12 25 3  o 23.255  3.3981 6.3458  1.3071  6.4001  2.7715  6.3302  1.4823  22.130  6.0785 24.380  3.0400 -2.250780      6.796258  
1 1 1 12 25 4  f 34.956  1.6720 12.759  1.1661  13.859  1.7197  11.823  1.5866  36.343  2.3659 33.570  2.3631 2.773170       3.343937  
1 1 1 12 26 0  o 5.0301  3.5394 -1.0994 1.2953  -1.0994 1.2953  -1.0994 1.2953  5.0301  3.5394 5.0301  3.5394 -0.000000      0.000000  
1 1 1 12 26 1  o 11.765  3.5588 0.5834  1.2787  1.4889  2.6628  0.3120  1.4578  13.712  5.7519 9.8175  4.1924 3.894501       7.117596  
1 1 1 12 26 2  o 12.705  4.0054 0.0000  0.0000  ?       ?       1.8361  1.1350  ?       ?      12.705  4.0054 ?              ?         
1 1 1 12 26 3  o 12.102  3.2637 1.5900  1.0928  0.4270  2.1822  1.9793  1.2625  11.258  4.9662 12.946  4.2360 -1.688614      6.527412  
1 1 1 12 27 0  o 23.184  2.8388 5.8037  1.2837  5.8037  1.2837  5.8037  1.2837  23.184  2.8388 23.184  2.8388 -0.000000      0.000000  
1 1 1 12 27 1  o 14.747  2.7336 2.5739  0.7959  2.5943  0.9925  2.5370  1.3319  15.051  3.3802 14.443  4.2972 0.6081371      5.467283  
1 1 1 12 27 2  o 24.106  2.5455 0.0000  0.0000  ?       ?       6.2032  1.2272  ?       ?      24.106  2.5455 ?              ?         
1 1 1 13 1  0  o 163.386 3.7919 267.992 12.376  267.992 12.376  267.992 12.376  163.386 3.7919 163.386 3.7919 -0.000000      0.000000  
1 1 1 13 1  1  o 102.540 1.6703 105.341 3.4253  104.341 4.8457  106.339 4.8426  102.053 2.3741 103.027 2.3502 -0.9742126     3.340585  
1 1 1 13 1  2  f 80.903  1.1117 65.091  1.6883  64.307  2.0528  66.729  2.9679  80.168  1.2803 81.638  1.8177 -1.470695      2.223347  
1 1 1 13 1  3  o 151.848 1.7102 231.136 5.1934  235.122 7.3818  227.228 7.3081  153.145 2.4101 150.550 2.4271 2.595367       3.420420  
1 1 1 13 1  4  o 23.596  1.1856 5.5672  0.5575  5.5092  0.7551  5.6367  0.8266  23.462  1.6091 23.730  1.7417 -0.2681179     2.371256  
1 1 1 13 1  5  o 61.208  0.9154 37.459  1.1203  38.495  1.6071  36.480  1.5626  62.031  1.2954 60.386  1.2938 1.645279       1.830849  
1 1 1 13 1  6  o 21.261  2.0659 4.9860  0.7829  3.0717  1.1925  6.4362  1.0379  17.169  3.5892 25.353  2.0469 -8.183720      4.131827  
1 1 1 13 1  7  f 73.606  1.1609 54.231  1.7088  54.985  2.4368  53.502  2.3970  74.109  1.6441 73.103  1.6394 1.006065       2.321826  
1 1 1 13 1  8  o 26.596  2.9893 7.6890  1.4696  5.4510  2.2292  9.4092  1.9544  22.658  5.0500 30.535  3.2003 -7.877272      5.978651  
1 1 1 13 1  9  o 27.165  2.5686 7.6713  1.3759  6.9062  2.0574  8.2903  1.8506  25.852  3.9793 28.478  3.2492 -2.625950      5.137287  
1 1 1 13 1  10 o 36.994  1.9546 14.369  1.4232  12.395  2.1020  16.040  1.9339  34.479  3.0483 39.510  2.4473 -5.031136      3.909159  
1 1 1 13 1  11 f 15.139  3.4200 3.0099  1.2938  1.3620  1.9880  4.2207  1.7040  12.059  5.0087 18.219  4.6582 -6.159409      6.840026  
1 1 1 13 2  0  o 56.429  1.4683 31.918  1.6546  31.918  1.6546  31.918  1.6546  56.429  1.4683 56.429  1.4683 -0.000000      0.000000  
1 1 1 13 2  1  o 69.491  1.0048 48.226  1.3172  48.032  1.6125  48.615  2.2838  69.289  1.1636 69.693  1.6385 -0.4036789     2.009612  
1 1 1 13 2  2  f 94.100  1.0537 88.592  1.9825  87.384  2.7643  89.871  2.8447  93.441  1.4792 94.760  1.5010 -1.319214      2.107372  
1 1 1 13 2  3  o 56.785  0.7706 32.221  0.8746  33.734  1.2617  30.822  1.2135  58.066  1.0864 55.503  1.0932 2.563187       1.541176  
1 1 1 13 2  4  o 147.475 1.7070 217.952 5.0315  219.957 7.0117  215.823 7.2244  148.180 2.3659 146.770 2.4611 1.409668       3.413909  
1 1 1 13 2  5  o 210.207 2.3534 443.160 9.8927  436.310 14.010  449.972 13.971  208.581 3.3583 211.832 3.2977 -3.251160      4.706717  
1 1 1 13 2  6  o 119.763 1.3898 143.551 3.3280  148.198 4.7606  139.110 4.6542  121.659 1.9565 117.868 1.9743 3.790932       2.779566  
1 1 1 13 2  7  o 127.060 1.3818 162.176 3.4513  159.130 5.3769  164.310 4.5008  126.023 2.1333 128.098 1.7568 -2.075012      2.763573  
1 1 1 13 2  8  f 14.105  3.6841 1.5880  1.3619  1.9485  2.1066  1.3291  1.7852  15.018  5.4390 13.192  4.9707 1.825692       7.368198  
1 1 1 13 2  9  o 38.104  1.8867 14.764  1.4277  14.494  2.1389  14.981  1.9173  37.753  2.8327 38.455  2.4929 -0.7015762     3.773473  
1 1 1 13 2  10 f 15.230  3.7243 2.5311  1.3870  2.1509  2.0589  2.8470  1.8769  14.566  5.3670 15.895  5.1649 -1.329242      7.448532  
1 1 1 13 2  11 o 8.3934  2.8013 -1.3665 1.2674  -3.5061 2.1856  -0.2823 1.5558  7.8773  3.8795 8.9095  4.0422 -1.032204      5.602692  
1 1 1 13 3  0  o 148.607 2.4141 221.572 7.1660  225.055 10.219  218.202 10.052  149.757 3.4157 147.456 3.4125 -0.000000      0.000000  
1 1 1 13 3  1  o 43.834  0.6267 19.266  0.5481  17.983  0.7833  20.497  0.7671  42.400  0.9237 45.268  0.8473 -2.867855      1.253450  
1 1 1 13 3  2  o 44.331  0.6417 19.680  0.5682  19.152  0.8182  20.173  0.7896  43.755  0.9349 44.908  0.8792 -1.152428      1.283392  
1 1 1 13 3  3  o 146.027 1.6307 213.801 4.7597  222.047 6.7303  205.550 6.7323  148.851 2.2608 143.203 2.3506 5.648605       3.261342  
1 1 1 13 3  4  o 109.757 1.2662 120.688 2.7771  116.412 3.9587  124.830 3.8968  107.839 1.8355 111.675 1.7447 -3.836639      2.532374  
1 1 1 13 3  5  o 31.093  1.2686 9.7107  0.7827  9.3715  1.1716  9.9841  1.0519  30.599  1.9144 31.587  1.6650 -0.9876175     2.537136  
1 1 1 13 3  6  o 64.514  1.0467 41.662  1.3473  41.771  1.8440  41.536  1.9732  64.607  1.4271 64.421  1.5315 0.1860809      2.093334  
1 1 1 13 3  7  o 112.220 1.4416 126.051 3.2325  123.584 4.4584  128.784 4.6935  111.067 2.0071 113.373 2.0699 -2.305832      2.883218  
1 1 1 13 3  8  o 58.030  1.3722 33.859  1.5637  33.566  2.4501  34.061  2.0312  57.794  2.1197 58.265  1.7431 -0.4707756     2.744350  
1 1 1 13 3  9  o 47.357  1.6722 22.633  1.5738  23.184  2.3749  22.202  2.1015  47.842  2.4820 46.872  2.2417 0.9699860      3.344483  
1 1 1 13 3  10 f 40.573  1.9055 17.186  1.5256  18.107  2.0362  16.008  2.3034  41.954  2.4267 39.193  2.9385 2.761318       3.811010  
1 1 1 13 3  11 o 14.055  3.7746 2.4802  1.5144  1.5287  2.1935  3.3469  2.0934  12.492  5.2294 15.617  5.4447 -3.124436      7.549290  
1 1 1 13 4  0  o 99.209  1.6022 98.658  3.1736  98.884  4.5692  98.448  4.4112  99.315  2.3031 99.104  2.2281 -0.000000      0.000000  
1 1 1 13 4  1  o 28.981  0.5765 8.1910  0.3226  7.6492  0.4007  9.1884  0.5437  27.655  0.7245 30.308  0.8969 -2.653484      1.152948  
1 1 1 13 4  2  o 84.330  0.9510 71.165  1.6037  70.993  2.2454  71.344  2.2911  84.227  1.3330 84.434  1.3568 -0.2069321     1.902001  
1 1 1 13 4  3  o 45.125  0.7401 20.382  0.6652  20.248  0.9846  20.496  0.9023  44.987  1.0944 45.263  0.9968 -0.2763062     1.480248  
1 1 1 13 4  4  o 90.049  1.4004 80.802  2.3220  80.211  2.7801  82.164  4.2225  89.528  1.5526 90.569  2.3311 -1.041473      2.800830  
1 1 1 13 4  5  o 52.092  0.9905 27.221  1.0284  24.726  1.4591  29.685  1.4497  49.713  1.4675 54.472  1.3307 -4.759930      1.980995  
1 1 1 13 4  6  o 52.660  1.1119 27.802  1.1690  26.129  1.6633  29.436  1.6433  51.090  1.6278 54.229  1.5151 -3.139839      2.223821  
1 1 1 13 4  7  o 71.177  1.7391 51.911  2.3678  46.843  3.8656  54.954  2.9955  68.302  2.8298 74.053  2.0226 -5.751396      3.478268  
1 1 1 13 4  8  o 56.176  1.4819 31.373  1.6167  33.173  2.6537  30.311  2.0387  57.411  2.3111 54.942  1.8553 2.469254       2.963725  
1 1 1 13 4  9  o 36.225  2.0107 13.419  1.4479  12.406  2.1120  14.318  1.9888  34.886  3.0270 37.563  2.6473 -2.676598      4.021322  
1 1 1 13 4  10 o 34.434  1.9230 11.882  1.2839  14.127  2.1556  10.648  1.5984  36.758  2.9322 32.109  2.4889 4.648891       3.846077  
1 1 1 13 5  0  o 36.895  0.8683 13.678  0.6380  13.346  0.9233  13.980  0.8827  36.461  1.2695 37.329  1.1849 -0.000000      0.000000  
1 1 1 13 5  1  o 29.499  0.7761 8.1199  0.3978  7.5840  0.4535  9.9057  0.8279  27.535  0.8235 31.463  1.3157 -3.927462      1.552157  
1 1 1 13 5  2  o 51.160  0.5922 25.963  0.5955  27.333  0.9434  25.056  0.7678  52.272  0.9024 50.049  0.7671 2.222343       1.184397  
1 1 1 13 5  3  f 146.887 1.6465 216.211 4.8368  214.572 6.8600  217.830 6.8207  146.332 2.3440 147.443 2.3130 -1.110794      3.293056  
1 1 1 13 5  4  o 86.762  1.3565 76.006  2.1882  77.141  2.6558  73.606  3.8616  87.798  1.5124 85.726  2.2523 2.072525       2.712968  
1 1 1 13 5  5  o 28.097  1.3476 8.5667  0.6832  6.1720  1.1588  9.8428  0.8459  24.827  2.3337 31.366  1.3484 -6.538973      2.695227  
1 1 1 13 5  6  o 92.449  1.2015 85.542  2.2204  86.653  3.1998  84.511  3.0835  93.026  1.7198 91.872  1.6782 1.154266       2.402941  
1 1 1 13 5  7  o 24.243  3.3645 6.4836  1.5312  7.6800  1.9572  4.5964  2.4581  27.602  3.5455 20.884  5.7192 6.717308       6.729082  
1 1 1 13 5  8  o 134.722 1.7237 182.967 4.6395  187.438 6.4688  178.230 6.6578  136.445 2.3705 132.999 2.5030 3.445328       3.447319  
1 1 1 13 5  9  o 41.961  1.9701 17.855  1.5694  18.082  2.6849  17.737  1.9342  42.053  3.1923 41.869  2.3098 0.1835327      3.940272  
1 1 1 13 5  10 o 18.054  3.8623 4.0303  1.5615  2.9290  2.3890  4.8517  2.0632  15.969  5.7913 20.139  5.1117 -4.170446      7.724504  
1 1 1 13 6  0  o 171.746 3.8530 296.282 13.220  296.282 13.220  296.282 13.220  171.746 3.8530 171.746 3.8530 -0.000000      0.000000  
1 1 1 13 6  1  o 47.414  0.7035 21.911  0.5990  21.215  0.7006  23.803  1.1546  46.054  0.7606 48.774  1.1836 -2.719803      1.406947  
1 1 1 13 6  2  o 73.247  0.7886 54.336  1.1231  50.707  1.7802  56.735  1.4476  71.185  1.2504 75.308  0.9611 -4.122826      1.577107  
1 1 1 13 6  3  o 135.119 1.5158 182.792 4.0954  185.993 5.8648  179.747 5.7214  136.272 2.1519 133.966 2.1354 2.306030       3.031576  
1 1 1 13 6  4  o 73.107  1.2044 52.853  1.6630  51.596  2.0287  55.430  2.9034  71.808  1.4126 74.406  1.9511 -2.598740      2.408776  
1 1 1 13 6  5  o 74.358  0.9821 55.345  1.4597  54.321  2.0892  56.322  2.0403  73.685  1.4176 75.031  1.3596 -1.346107      1.964266  
1 1 1 13 6  6  o 87.779  1.2244 76.898  2.1422  74.138  2.8926  80.251  3.1880  86.044  1.6809 89.513  1.7808 -3.469437      2.448753  
1 1 1 13 6  7  o 60.230  1.4071 36.370  1.6833  36.234  2.2507  36.543  2.5359  60.113  1.8721 60.347  2.1011 -0.2343445     2.814111  
1 1 1 13 6  8  o 39.141  2.2326 14.323  1.6664  9.7198  2.0789  22.598  2.7871  30.979  3.3554 47.304  2.9460 -16.32532      4.465133  
1 1 1 13 6  9  o 28.623  2.9353 8.5950  1.6714  7.8971  2.4161  9.2355  2.3146  27.427  4.4046 29.819  3.8810 -2.391935      5.870510  
1 1 1 13 6  10 o 12.675  3.6319 1.1120  1.3574  2.2471  2.3930  0.5735  1.6482  14.605  5.6885 10.744  4.5169 3.861471       7.263721  
1 1 1 13 7  0  o 63.160  1.5003 39.978  1.8928  39.978  1.8928  39.978  1.8928  63.160  1.5003 63.160  1.5003 -0.000000      0.000000  
1 1 1 13 7  1  o 57.801  0.6367 33.595  0.7242  34.447  0.9497  32.412  1.1194  58.683  0.8091 56.920  0.9833 1.763744       1.273406  
1 1 1 13 7  2  o 125.482 1.2648 157.510 3.1063  158.376 4.9360  156.942 3.9971  125.751 1.9626 125.213 1.5961 0.5382767      2.529678  
1 1 1 13 7  3  o 159.647 1.7892 255.482 5.7101  250.699 8.1484  260.098 8.0041  158.172 2.5758 161.122 2.4839 -2.949509      3.578305  
1 1 1 13 7  4  o 29.850  1.9934 8.3506  0.9550  7.9910  1.0586  9.9225  2.2133  28.254  1.8734 31.445  3.5193 -3.190531      3.986837  
1 1 1 13 7  5  o 136.231 1.6477 185.602 4.4786  182.459 6.1039  189.268 6.5917  134.989 2.2609 137.474 2.3974 -2.484665      3.295344  
1 1 1 13 7  6  o 59.261  1.2407 35.127  1.4653  34.622  1.9846  35.733  2.1728  58.796  1.6877 59.726  1.8190 -0.9291000     2.481315  
1 1 1 13 7  7  o 56.824  1.5144 32.463  1.7028  32.842  2.2577  31.963  2.5934  57.224  1.9727 56.423  2.2982 0.8013611      3.028720  
1 1 1 13 7  8  o 58.621  1.5786 33.675  1.8262  29.013  2.3632  40.587  2.8775  53.718  2.1996 63.525  2.2649 -9.807098      3.157180  
1 1 1 13 7  9  o 23.855  3.4125 6.2361  1.5692  7.0003  2.3363  5.6079  2.1182  25.222  4.8043 22.489  4.8478 2.732809       6.825101  
1 1 1 13 7  10 o 19.124  3.6974 4.7474  1.5763  2.5769  2.4247  6.3364  2.0746  15.068  5.7591 23.181  4.6386 -8.113558      7.394843  
1 1 1 13 8  0  o 21.029  1.2927 4.3809  0.5267  3.6004  0.6793  5.5577  0.8341  18.698  1.8494 23.360  1.8066 -0.000000      0.000000  
1 1 1 13 8  1  o 74.986  0.7791 56.335  1.1463  56.662  1.4858  55.855  1.8016  75.259  0.9871 74.714  1.2057 0.5451736      1.558229  
1 1 1 13 8  2  o 32.994  0.6278 11.086  0.3885  10.308  0.6669  11.486  0.4779  32.100  1.0388 33.888  0.7051 -1.788288      1.255534  
1 1 1 13 8  3  o 55.899  0.7777 31.347  0.8428  30.896  1.3674  31.623  1.0702  55.571  1.2303 56.226  0.9517 -0.6549454     1.555480  
1 1 1 13 8  4  o 184.938 2.6317 344.442 9.1373  346.880 11.166  339.499 15.899  186.042 3.0008 183.834 4.3242 2.207825       5.263391  
1 1 1 13 8  5  f 108.103 1.3480 117.022 2.9107  117.658 4.0224  116.323 4.2174  108.414 1.8551 107.791 1.9563 0.6229553      2.695987  
1 1 1 13 8  6  o 59.115  1.1728 34.965  1.3853  34.353  1.9125  35.640  2.0094  58.573  1.6326 59.657  1.6841 -1.084599      2.345562  
1 1 1 13 8  7  o 75.438  1.4023 57.092  2.1035  57.395  2.8305  56.718  3.1436  75.673  1.8702 75.204  2.0900 0.4690704      2.804626  
1 1 1 13 8  8  o 47.305  1.7572 22.530  1.6612  21.383  2.3080  23.764  2.3930  46.054  2.5057 48.557  2.4642 -2.502934      3.514379  
1 1 1 13 8  9  o 33.076  2.5387 11.388  1.6663  13.266  2.4008  9.6418  2.3146  35.791  3.3540 30.360  3.8119 5.430696       5.077365  
1 1 1 13 8  10 o 22.523  3.4464 6.1913  1.5004  5.5504  2.4077  6.5982  1.9184  20.759  5.6494 24.288  3.9493 -3.529583      6.892900  
1 1 1 13 9  0  o 298.886 4.6154 900.467 27.537  930.252 39.960  873.531 38.000  303.567 6.5886 294.205 6.4651 -0.000000      0.000000  
1 1 1 13 9  1  o 66.891  0.7071 44.569  0.9295  43.763  1.2019  45.767  1.4660  66.144  0.9085 67.638  1.0837 -1.493507      1.414160  
1 1 1 13 9  2  o 111.176 1.2287 123.690 2.7317  121.141 3.8341  126.317 3.8929  110.012 1.7426 112.339 1.7327 -2.326569      2.457363  
1 1 1 13 9  3  o 144.240 1.5954 207.538 4.4978  212.329 7.2045  204.478 5.7577  145.576 2.4745 142.905 2.0145 2.670486       3.190832  
1 1 1 13 9  4  o 180.354 2.1423 326.037 7.7263  331.782 10.902  320.240 10.951  181.955 2.9958 178.753 3.0632 3.201767       4.284672  
1 1 1 13 9  5  o 46.104  1.2068 21.230  1.1053  21.702  1.6702  20.862  1.4744  46.556  1.7938 45.652  1.6148 0.9041786      2.413596  
1 1 1 13 9  6  o 85.225  1.3036 72.364  2.2129  63.737  3.0221  82.337  3.2492  79.774  1.8942 90.677  1.7916 -10.90364      2.607253  
1 1 1 13 9  7  o 70.605  1.4561 50.041  2.0500  50.590  2.8010  49.406  3.0084  71.032  1.9716 70.179  2.1434 0.8530960      2.912286  
1 1 1 13 9  8  o 18.398  3.9109 3.6854  1.5659  4.1961  2.0097  2.8961  2.4983  19.663  5.0768 17.132  5.9504 2.531130       7.821857  
1 1 1 13 9  9  o 40.670  1.8171 16.759  1.4692  18.170  2.2306  15.677  1.9525  42.144  2.6464 39.197  2.4907 2.947048       3.634154  
1 1 1 13 9  10 o 12.214  3.1554 0.7285  1.3317  -2.8943 2.0598  3.3305  1.7456  8.0812  3.9386 16.347  4.9308 -8.265326      6.310731  
1 1 1 13 10 0  o 75.692  1.2087 57.384  1.8273  58.566  2.6173  56.261  2.5523  76.453  1.7136 74.932  1.7050 -0.000000      0.000000  
1 1 1 13 10 1  o 108.342 1.1310 117.941 2.4290  121.298 3.2526  113.709 3.6522  110.098 1.4771 106.586 1.7132 3.512047       2.262098  
1 1 1 13 10 2  o 57.565  0.8313 33.028  0.9550  31.321  1.2994  35.033  1.4084  55.953  1.1611 59.176  1.1900 -3.222012      1.662612  
1 1 1 13 10 3  o 180.689 1.9919 325.761 7.0074  333.204 11.345  321.171 8.9100  182.310 3.1116 179.069 2.4879 3.241516       3.983892  
1 1 1 13 10 4  o 180.687 2.2125 327.120 7.9934  318.895 11.165  335.768 11.449  178.358 3.1300 183.016 3.1278 -4.658005      4.424952  
1 1 1 13 10 5  o 88.697  1.1995 78.561  2.1242  75.171  2.9023  82.472  3.1172  86.643  1.6749 90.750  1.7175 -4.106644      2.398944  
1 1 1 13 10 6  o 37.060  1.8874 13.901  1.3832  11.547  1.9608  16.232  1.9516  33.899  2.8921 40.221  2.4260 -6.322025      3.774895  
1 1 1 13 10 7  o 49.113  1.6669 24.312  1.6304  24.830  2.2207  23.706  2.4015  49.696  2.2343 48.529  2.4743 1.166924       3.333758  
1 1 1 13 10 8  o 64.379  1.5292 41.758  1.9633  43.088  2.9065  40.641  2.6624  65.301  2.2255 63.457  2.0978 1.844246       3.058355  
1 1 1 13 10 9  o 25.659  3.2338 7.4248  1.5845  5.9209  2.3462  8.6857  2.1483  22.673  5.2696 28.645  3.7499 -5.971977      6.467587  
1 1 1 13 10 10 o 10.141  3.2496 -0.3103 1.3176  0.7024  2.3340  -0.7839 1.5962  11.779  5.1690 8.5017  3.9397 3.277698       6.499255  
1 1 1 13 11 0  o 143.350 2.3662 206.016 6.7433  207.896 10.061  204.482 9.0867  143.922 3.4997 142.779 3.1856 -0.000000      0.000000  
1 1 1 13 11 1  o 50.977  0.6851 25.896  0.6916  25.321  0.9114  26.676  1.0620  50.313  0.9058 51.640  1.0282 -1.327003      1.370272  
1 1 1 13 11 2  o 140.887 1.3518 198.789 3.8072  193.976 5.4193  203.479 5.3498  139.199 1.9466 142.574 1.8761 -3.374710      2.703538  
1 1 1 13 11 3  o 186.180 2.0755 347.016 7.5331  348.790 12.103  345.894 9.6248  186.526 3.2442 185.834 2.5896 0.6919098      4.151031  
1 1 1 13 11 4  o 135.245 1.6920 183.231 4.5759  183.402 6.5329  183.067 6.4114  135.305 2.4142 135.185 2.3713 0.1195984      3.383986  
1 1 1 13 11 5  o 82.233  1.4944 67.232  2.2524  66.424  2.6845  69.154  4.1402  81.443  1.6481 83.023  2.4934 -1.580208      2.988863  
1 1 1 13 11 6  o 20.668  3.2066 4.4966  1.2937  5.4752  1.8683  3.5951  1.7932  22.883  4.2415 18.452  4.8103 4.430916       6.413243  
1 1 1 13 11 7  o 73.538  1.3655 54.141  2.0050  58.068  2.9320  50.692  2.7480  76.035  1.9280 71.042  1.9340 4.993439       2.730914  
1 1 1 13 11 8  o 12.596  3.7503 0.3969  1.5842  0.2150  2.0539  0.6642  2.4890  11.769  4.9995 13.422  5.5914 -1.652868      7.500556  
1 1 1 13 11 9  o 24.948  3.1314 7.1024  1.4396  6.1206  2.3763  7.6716  1.8095  22.903  5.2905 26.993  3.3517 -4.090553      6.262841  
1 1 1 13 11 10 o 17.950  3.7276 4.1730  1.4470  5.8203  2.2424  2.9977  1.8941  20.821  5.3555 15.080  5.1866 5.740660       7.455285  
1 1 1 13 12 0  o 173.337 2.5475 303.070 8.6287  309.707 11.167  293.238 13.593  175.769 3.1790 170.905 3.9815 -0.000000      0.000000  
1 1 1 13 12 1  o 216.288 2.5055 467.706 10.774  484.493 16.261  454.569 14.385  219.701 3.7007 212.875 3.3786 6.826630       5.011026  
1 1 1 13 12 2  o 160.882 1.5160 259.124 4.8778  255.759 6.8979  262.489 6.8986  159.836 2.1578 161.927 2.1301 -2.091309      3.032093  
1 1 1 13 12 3  o 183.170 2.0276 336.210 7.2666  336.195 11.541  336.220 9.3535  183.127 3.1511 183.213 2.5526 -0.8544922E-01 4.055292  
1 1 1 13 12 4  o 145.055 1.6146 210.726 4.5690  211.595 7.3238  210.173 5.8461  145.263 2.5209 144.846 2.0180 0.4174500      3.229128  
1 1 1 13 12 5  o 84.246  1.5163 70.651  2.4083  69.744  2.9401  72.501  4.1984  83.457  1.7615 85.035  2.4687 -1.577957      3.032648  
1 1 1 13 12 6  o 73.965  1.3575 54.821  2.0056  55.223  2.9167  54.460  2.7622  74.218  1.9650 73.713  1.8737 0.5054398      2.715074  
1 1 1 13 12 7  o 77.043  1.3730 59.511  2.1137  62.064  3.0690  57.207  2.9152  78.610  1.9521 75.475  1.9313 3.135284       2.745961  
1 1 1 13 12 8  o 33.147  2.4429 11.610  1.5787  9.5415  2.3574  13.292  2.1257  30.264  3.8947 36.029  2.9501 -5.764746      4.885855  
1 1 1 13 12 9  o 19.101  3.5381 4.6335  1.4653  2.4702  2.3077  6.0950  1.8968  15.043  5.6547 23.160  4.2541 -8.117017      7.076228  
1 1 1 13 13 0  o 265.637 3.8482 717.242 19.607  740.077 24.729  678.577 32.177  271.594 4.5554 259.680 6.2035 -0.000000      0.000000  
1 1 1 13 13 1  o 126.133 1.4629 159.594 3.6667  156.133 5.4727  162.414 4.9393  124.882 2.1912 127.385 1.9387 -2.503151      2.925716  
1 1 1 13 13 2  f 126.219 1.2026 159.554 3.0332  155.046 4.3379  163.866 4.2428  124.471 1.7425 127.967 1.6578 -3.496017      2.405125  
1 1 1 13 13 3  o 131.952 1.6164 174.562 4.2612  170.693 6.1288  178.182 5.9288  130.529 2.3477 133.375 2.2226 -2.845444      3.232890  
1 1 1 13 13 4  o 39.682  1.2092 15.840  0.8265  15.633  1.6607  15.908  0.9529  39.494  2.1024 39.870  1.1950 -0.3766861     2.418315  
1 1 1 13 13 5  o 33.730  2.3171 11.115  1.5100  10.245  1.8744  12.724  2.5485  31.925  2.9355 35.534  3.5860 -3.608891      4.634296  
1 1 1 13 13 6  o 57.255  1.5037 32.493  1.6780  34.692  2.7336  31.163  2.1255  58.769  2.3257 55.741  1.9066 3.028793       3.007307  
1 1 1 13 13 7  o 19.401  3.4985 4.1050  1.4170  2.5315  2.0422  5.5658  1.9678  15.949  5.3875 22.853  4.4645 -6.903766      6.996974  
1 1 1 13 13 8  o 24.229  3.2438 6.0767  1.4413  7.6015  2.5499  5.3607  1.7472  26.185  5.0492 22.274  4.0737 3.910770       6.487658  
1 1 1 13 13 9  f 17.002  3.5097 3.3983  1.2780  4.5853  1.9688  2.5339  1.6801  19.344  5.0391 14.660  4.8866 4.684342       7.019382  
1 1 1 13 14 0  o 124.539 1.7545 153.799 4.2104  149.551 5.2614  161.364 7.0211  122.199 2.1543 126.878 2.7698 -0.000000      0.000000  
1 1 1 13 14 1  o 126.204 1.3215 159.304 3.3147  158.410 4.4404  160.429 4.9815  125.811 1.7647 126.598 1.9674 -0.7870560     2.642907  
1 1 1 13 14 2  o 109.324 1.0800 119.609 2.3587  119.515 3.4168  119.695 3.2601  109.281 1.5633 109.367 1.4905 -0.8605957E-01 2.159969  
1 1 1 13 14 3  o 200.598 2.2230 404.245 8.6994  404.386 13.930  404.155 11.139  200.524 3.4734 200.672 2.7753 -0.1481018     4.445999  
1 1 1 13 14 4  o 134.161 1.6701 180.494 4.4792  182.692 6.2668  178.199 6.4046  135.002 2.3210 133.320 2.4020 1.681610       3.340138  
1 1 1 13 14 5  o 51.955  1.7500 27.349  1.7558  28.045  2.2274  26.206  2.8534  52.869  2.1065 51.042  2.7951 1.826637       3.499986  
1 1 1 13 14 6  o 88.767  1.3453 79.092  2.3854  80.087  3.4709  78.202  3.2837  89.287  1.9437 88.247  1.8605 1.040321       2.690621  
1 1 1 13 14 7  f 19.507  3.1226 4.4095  1.1805  2.7537  2.0227  5.2647  1.4537  16.313  5.3618 22.701  3.2019 -6.388144      6.245114  
1 1 1 13 14 8  o 11.563  3.3374 0.6309  1.1683  1.3276  1.9988  0.2694  1.4398  13.134  5.1780 9.9914  4.2121 3.142504       6.674828  
1 1 1 13 14 9  o 31.056  1.9964 10.619  1.1558  9.1994  1.9436  11.396  1.4377  29.000  3.3510 33.112  2.1709 -4.112007      3.992743  
1 1 1 13 15 0  o 71.352  1.1670 50.924  1.5893  50.704  1.9732  51.330  2.6816  71.155  1.3877 71.550  1.8768 -0.000000      0.000000  
1 1 1 13 15 1  o 66.880  0.8242 44.599  1.0920  43.675  1.4413  45.843  1.6733  66.073  1.0907 67.688  1.2361 -1.615723      1.648448  
1 1 1 13 15 2  o 70.972  0.7975 50.388  1.1316  50.839  1.6236  49.963  1.5780  71.280  1.1389 70.664  1.1166 0.6159973      1.594929  
1 1 1 13 15 3  o 80.270  1.1680 64.383  1.8726  67.102  2.7376  61.993  2.5670  81.858  1.6722 78.682  1.6313 3.175362       2.336057  
1 1 1 13 15 4  o 119.601 1.5111 143.192 3.6097  148.160 5.2732  138.811 4.9518  121.545 2.1693 117.658 2.1043 3.886871       3.022223  
1 1 1 13 15 5  o 57.270  1.7268 34.367  1.8318  37.268  2.2627  28.851  3.1204  60.978  1.8553 53.562  2.9128 7.415298       3.453536  
1 1 1 13 15 6  o 61.137  1.3383 37.473  1.6327  41.133  2.3565  34.093  2.2644  64.010  1.8407 58.263  1.9432 5.746902       2.676617  
1 1 1 13 15 7  o 10.409  3.1477 -0.0733 1.2161  -1.9615 2.1209  0.8517  1.4844  9.4626  4.4360 11.356  4.4669 -1.892941      6.295310  
1 1 1 13 15 8  o 18.931  3.0683 3.7816  1.1176  5.3577  1.8502  2.8762  1.4023  21.871  4.3844 15.991  4.2935 5.880329       6.136501  
1 1 1 13 15 9  o 13.598  3.4669 1.8635  1.1853  3.6988  2.0634  0.9597  1.4480  16.536  5.4154 10.660  4.3301 5.875849       6.933745  
1 1 1 13 16 0  o 19.850  2.2735 3.9864  0.8051  3.5719  0.9811  4.8410  1.4087  18.463  2.7875 21.237  3.5925 -0.000000      0.000000  
1 1 1 13 16 1  f 33.940  1.0141 11.694  0.6551  12.090  0.8177  10.986  1.0944  34.758  1.1763 33.122  1.6522 1.635826       2.028127  
1 1 1 13 16 2  o 33.094  0.9202 10.855  0.6061  9.7845  0.8116  12.205  0.9114  31.267  1.2979 34.921  1.3049 -3.654070      1.840449  
1 1 1 13 16 3  o 67.477  1.2574 45.739  1.6827  44.459  2.5300  46.754  2.2534  66.621  1.8988 68.333  1.6488 -1.712250      2.514791  
1 1 1 13 16 4  f 23.497  2.5584 5.6606  1.1662  6.5237  1.6701  4.8393  1.6292  25.443  3.2820 21.550  3.9255 3.893370       5.116705  
1 1 1 13 16 5  o 55.696  1.7907 31.931  1.8880  33.514  2.3549  29.083  3.1589  57.746  2.0391 53.646  2.9442 4.099247       3.581378  
1 1 1 13 16 6  o 13.708  3.8116 0.3744  1.6020  -1.1430 2.0137  2.9909  2.6443  9.9955  4.5522 17.420  6.1149 -7.424953      7.623293  
1 1 1 13 16 7  o 11.786  3.3383 0.9020  1.1327  0.7081  2.0502  0.9872  1.3590  12.326  5.1009 11.246  4.3078 1.079661       6.676539  
1 1 1 13 16 8  f 11.056  3.2376 0.4217  1.1182  1.7691  1.9860  -0.2038 1.3531  13.377  5.1879 8.7352  3.8747 4.641592       6.475162  
1 1 1 13 17 0  o 70.117  1.1677 48.917  1.5767  47.955  1.9730  50.618  2.6228  69.189  1.4272 71.046  1.8487 -0.000000      0.000000  
1 1 1 13 17 1  o 150.670 1.4802 227.445 4.4593  234.786 6.3353  220.238 6.2778  153.083 2.0692 148.258 2.1172 4.825272       2.960450  
1 1 1 13 17 2  o 76.022  1.0414 57.212  1.5423  55.141  1.9537  60.636  2.5123  74.225  1.3161 77.819  1.6142 -3.593788      2.082728  
1 1 1 13 17 3  o 50.305  1.3029 25.316  1.3016  25.840  1.9697  24.910  1.7343  50.759  1.9402 49.851  1.7395 0.9083710      2.605812  
1 1 1 13 17 4  o 15.614  3.3329 2.4615  1.2075  1.1277  1.7901  3.5749  1.6356  12.828  4.9358 18.400  4.4802 -5.572456      6.665847  
1 1 1 13 17 5  f 61.533  1.7367 38.718  1.9551  36.618  3.5259  39.651  2.3493  60.221  2.9275 62.845  1.8691 -2.623573      3.473305  
1 1 1 13 17 6  o 47.721  1.9578 23.342  1.7512  23.742  2.1439  22.540  3.0353  48.478  2.2113 46.964  3.2315 1.514027       3.915644  
1 1 1 13 17 7  o 31.481  2.1099 10.312  1.1040  10.130  2.3157  10.365  1.2559  31.005  3.7344 31.958  1.9650 -0.9531593     4.219806  
1 1 1 13 17 8  o 16.816  3.2948 3.3962  1.0853  3.3915  2.0164  3.3982  1.2877  16.438  5.3534 17.194  3.8423 -0.7557735     6.589540  
1 1 1 13 18 0  o 118.420 1.7479 140.754 3.9885  140.941 5.0191  140.434 6.5700  118.577 2.1179 118.262 2.7812 -0.000000      0.000000  
1 1 1 13 18 1  o 24.261  1.3197 5.9038  0.6392  5.9569  0.8810  5.8448  0.9289  24.378  1.8069 24.144  1.9238 0.2342091      2.639322  
1 1 1 13 18 2  o 35.808  1.5560 12.833  1.1062  13.164  1.6778  12.578  1.4713  36.209  2.3168 35.408  2.0776 0.8006973      3.111938  
1 1 1 13 18 3  o 66.448  1.2085 44.261  1.6053  43.396  2.2915  45.094  2.2495  65.808  1.7410 67.088  1.6765 -1.279938      2.416990  
1 1 1 13 18 4  o 17.844  3.3199 3.4380  1.2285  2.4243  1.8218  4.2832  1.6636  15.575  5.0886 20.112  4.2655 -4.536227      6.639856  
1 1 1 13 18 5  o 29.441  2.3402 8.0918  1.3100  12.937  2.2283  5.5325  1.6195  35.632  3.1268 23.250  3.4828 12.38270       4.680473  
1 1 1 13 18 6  o 52.816  1.7898 28.338  1.7472  28.148  2.1008  28.762  3.1469  52.729  1.9921 52.904  2.9742 -0.1749535     3.579684  
1 1 1 13 18 7  o 11.297  2.7423 1.1060  0.9511  -2.1804 1.8506  2.2857  1.1088  8.2530  3.9521 14.342  3.8029 -6.089046      5.484618  
1 1 1 13 18 8  o 9.6696  3.0336 -0.3204 1.0524  1.3314  2.0139  -0.9410 1.2343  12.151  5.0437 7.1880  3.3723 4.963204       6.067184  
1 1 1 13 19 0  o 90.295  1.4176 81.114  2.4758  79.251  3.1150  84.311  4.0797  88.925  1.7530 91.664  2.2283 -0.000000      0.000000  
1 1 1 13 19 1  o 60.440  1.0350 36.584  1.2340  36.558  1.9094  36.602  1.6171  60.415  1.5802 60.465  1.3372 -0.4983521E-01 2.070081  
1 1 1 13 19 2  o 50.010  1.3188 24.902  1.3064  26.280  2.0131  23.899  1.7170  51.190  1.9663 48.830  1.7581 2.359726       2.637668  
1 1 1 13 19 3  o 26.596  2.3961 7.2254  1.2430  6.9165  1.9663  7.4309  1.6042  26.076  3.7703 27.116  2.9579 -1.040623      4.792148  
1 1 1 13 19 4  o 49.987  1.3889 25.124  1.3823  25.081  2.0529  25.160  1.8698  49.935  2.0556 50.039  1.8683 -0.1036873     2.777746  
1 1 1 13 19 5  o 28.355  2.3253 8.4437  1.2815  6.8403  1.9224  9.7261  1.7192  25.776  3.7290 30.934  2.7789 -5.158009      4.650514  
1 1 1 13 19 6  o 18.748  3.9501 3.9929  1.5939  3.7337  2.2451  4.2562  2.2632  18.184  5.6137 19.312  5.5587 -1.127981      7.900211  
1 1 1 13 19 7  o 15.148  3.3539 2.8046  1.2651  0.8775  2.0773  3.9408  1.5951  11.998  5.0588 18.299  4.4049 -6.300609      6.707848  
1 1 1 13 20 0  o 32.065  2.2071 10.328  1.0796  10.156  1.1946  11.094  2.5225  31.668  1.9003 32.462  3.9843 -0.000000      0.000000  
1 1 1 13 20 1  o 74.904  0.9033 56.204  1.3529  54.813  1.8997  57.637  1.9273  73.963  1.2842 75.846  1.2706 -1.883423      1.806512  
1 1 1 13 20 2  o 9.8992  3.3036 -1.9991 1.3922  -1.4080 2.8608  -2.1825 1.5936  12.145  5.4972 7.6536  3.6656 4.491146       6.607259  
1 1 1 13 20 3  o 56.947  1.3409 32.675  1.5064  31.994  2.3173  33.173  1.9824  56.409  2.0540 57.485  1.7243 -1.075932      2.681832  
1 1 1 13 20 4  o 30.528  2.0503 8.9762  1.2136  11.712  2.0472  7.4941  1.5069  33.899  3.0196 27.156  2.7744 6.742599       4.100651  
1 1 1 13 20 5  o 41.792  1.5813 17.761  1.2996  17.669  2.0275  17.825  1.6932  41.638  2.4347 41.946  2.0184 -0.3074913     3.162521  
1 1 1 13 20 6  o 9.4452  3.0892 -1.3049 1.4026  -0.3965 1.7995  -2.7106 2.2386  9.9308  4.4325 8.9597  4.3040 0.9710989      6.178321  
1 1 1 13 20 7  o 12.462  3.7529 1.1566  1.5641  1.1170  1.8991  1.2401  2.7574  11.813  4.9003 13.112  5.6855 -1.298530      7.505877  
1 1 1 13 21 0  o 49.536  1.6748 26.305  1.3486  27.585  1.5418  22.137  2.7826  52.427  1.4730 46.645  3.0084 -0.000000      0.000000  
1 1 1 13 21 1  o 27.073  1.4410 7.2244  0.7692  6.5809  0.9921  8.1941  1.2179  25.597  1.9380 28.549  2.1330 -2.952404      2.881944  
1 1 1 13 21 2  o 30.805  2.6812 9.7364  1.3451  9.6473  2.9146  9.7605  1.5163  30.514  4.7760 31.096  2.4381 -0.5820942     5.362302  
1 1 1 13 21 3  o 18.310  3.1784 3.7457  1.1803  2.5089  1.7831  4.7103  1.5747  15.558  5.0324 21.063  3.8839 -5.505206      6.356864  
1 1 1 13 21 4  o 15.581  3.3560 2.7218  1.1765  1.5229  2.0184  3.3388  1.4480  13.666  5.2454 17.496  4.1876 -3.830723      6.711913  
1 1 1 13 21 5  o 60.823  1.2827 37.655  1.5534  34.761  2.2420  40.327  2.1543  58.519  1.9156 63.126  1.7063 -4.607697      2.565390  
1 1 1 13 21 6  o 13.925  3.8575 1.9932  1.5886  2.5508  1.9773  0.9778  2.6683  14.789  5.2780 13.060  5.6270 1.728877       7.714937  
1 1 1 13 21 7  o 11.932  3.5540 1.1834  1.4765  1.8027  1.9741  0.3970  2.2245  12.758  5.1074 11.107  4.9435 1.651597       7.108003  
1 1 1 13 22 0  o 37.571  1.8022 14.050  1.1600  13.710  1.3331  15.109  2.3536  36.831  1.8193 38.311  3.1117 -0.000000      0.000000  
1 1 1 13 22 1  o 43.261  1.2701 18.772  1.0236  19.034  1.8196  18.651  1.2381  43.428  2.0949 43.093  1.4365 0.3343849      2.540146  
1 1 1 13 22 2  o 45.097  1.6800 19.295  1.2322  22.847  2.7978  18.440  1.3724  47.367  2.9534 42.826  1.6023 4.540394       3.360020  
1 1 1 13 22 3  o 46.137  1.5188 21.347  1.3631  22.540  2.2262  20.632  1.7241  47.092  2.3637 45.182  1.9080 1.909302       3.037660  
1 1 1 13 22 4  o 65.931  1.2842 43.824  1.6831  45.294  2.5404  42.675  2.2470  66.878  1.8993 64.985  1.7289 1.892708       2.568300  
1 1 1 13 22 5  o 9.0692  2.9478 -1.0842 1.2464  -0.1274 1.7884  -1.9879 1.7381  10.131  4.4792 8.0069  3.8333 2.124457       5.895560  
1 1 1 13 22 6  o 26.032  2.2259 7.4141  1.1443  7.2653  1.7458  7.5261  1.5152  25.614  3.4079 26.449  2.8644 -0.8348389     4.451787  
1 1 1 13 23 0  o 11.964  3.8443 1.0426  1.0892  -0.1369 1.2698  4.3262  2.1187  6.2200  4.1097 17.708  6.4980 -0.000000      0.000000  
1 1 1 13 23 1  o 41.074  1.4552 17.066  1.1953  17.368  1.6986  16.769  1.6823  41.436  2.0497 40.712  2.0661 0.7244644      2.910306  
1 1 1 13 23 2  o 45.870  1.4428 21.024  1.2068  22.054  2.2452  20.606  1.4312  46.528  2.4127 45.211  1.5828 1.316227       2.885545  
1 1 1 13 23 3  o 36.457  1.7299 13.560  1.2584  13.854  1.8523  13.308  1.7148  36.801  2.5166 36.113  2.3743 0.6879959      3.459841  
1 1 1 13 23 4  o 38.493  1.6307 15.029  1.2460  16.957  1.9105  13.602  1.6436  40.591  2.3533 36.395  2.2580 4.196205       3.261420  
1 1 1 13 23 5  o 11.042  3.1215 0.7613  1.0642  1.8546  1.6531  -0.0125 1.3907  13.026  4.8078 9.0584  3.9824 3.967484       6.242917  
1 1 1 13 24 0  f 5.7703  3.8420 -0.1983 1.1430  -0.1983 1.1430  -0.1983 1.1430  5.7703  3.8420 5.7703  3.8420 -0.000000      0.000000  
1 1 1 13 24 1  o 10.928  3.0008 0.4023  1.0397  1.8910  1.5305  -0.8730 1.4166  13.610  4.6641 8.2457  3.7771 5.363881       6.001651  
1 1 1 13 24 2  o 16.878  3.2733 2.9657  1.0531  3.9400  1.9863  2.5847  1.2421  18.485  5.1717 15.272  4.0138 3.212819       6.546525  
1 1 1 13 24 3  o 11.430  3.1972 1.0224  1.0811  0.9518  1.5970  1.0821  1.4689  11.431  4.5864 11.429  4.4558 0.2778053E-02  6.394466  
1 1 1 13 24 4  o 12.487  3.3175 1.3958  1.1459  2.5306  1.7827  0.5969  1.4958  14.619  5.0314 10.355  4.3254 4.264191       6.635094  
1 1 1 13 24 5  o 9.1784  2.9135 -0.1527 1.1199  -0.5203 1.6514  0.1603  1.5240  8.8950  4.0760 9.4617  4.1642 -0.5667219     5.827031  
1 1 1 13 25 0  o 20.698  3.1157 4.5764  1.2304  4.5764  1.2304  4.5764  1.2304  20.698  3.1157 20.698  3.1157 -0.000000      0.000000  
1 1 1 13 25 1  o 28.448  2.6816 8.5587  1.2705  9.0740  2.6862  8.4102  1.4419  28.401  4.7289 28.495  2.5301 -0.9392357E-01 5.363225  
1 1 1 13 25 2  o 23.191  2.6454 6.1210  1.0065  5.6064  2.0022  6.2950  1.1643  21.757  4.7332 24.624  2.3642 -2.867233      5.290840  
1 1 1 13 25 3  o 11.805  3.0364 0.8996  1.0731  2.8294  1.5924  -0.7058 1.4524  15.311  4.7278 8.2996  3.8112 7.011767       6.072734  
1 1 1 13 25 4  o 27.878  2.0135 8.4912  1.1101  7.5356  1.6216  9.3341  1.5230  26.194  3.0954 29.562  2.5759 -3.368416      4.026969  
1 1 1 13 26 0  o 13.200  4.7365 2.4288  1.1404  2.4288  1.1404  2.4288  1.1404  13.200  4.7365 13.200  4.7365 -0.000000      0.000000  
1 1 1 13 26 1  o 9.8952  3.1182 -0.0489 1.1477  0.0822  2.1313  -0.1025 1.3621  10.954  4.8603 8.8364  3.9076 2.117544       6.236350  
1 1 1 13 26 2  o 16.179  3.6277 0.0000  0.0000  ?       ?       3.0175  1.1447  ?       ?      16.179  3.6277 ?              ?         
1 1 1 13 26 3  o 34.399  1.5590 12.451  1.0447  12.355  1.6706  12.513  1.3387  34.094  2.4499 34.704  1.9288 -0.6099930     3.118076  
1 1 1 13 27 0  o 8.0800  4.6091 1.0308  1.1502  1.0308  1.1502  1.0308  1.1502  8.0800  4.6091 8.0800  4.6091 -0.000000      0.000000  
1 1 1 13 27 1  o 37.623  2.1254 15.023  1.3110  16.352  2.8417  14.663  1.4777  37.713  3.7676 37.533  1.9685 0.1794205      4.250872  
1 1 1 14 1  0  o 27.160  1.3727 7.4357  0.7416  7.4357  0.7416  7.4357  0.7416  27.160  1.3727 27.160  1.3727 -0.000000      0.000000  
1 1 1 14 1  1  o 143.929 2.3069 207.976 6.6400  204.622 9.3087  211.450 9.4742  142.748 3.2605 145.110 3.2645 -2.361542      4.613887  
1 1 1 14 1  2  o 78.846  0.9825 61.743  1.5428  57.017  2.0701  67.649  2.3140  75.479  1.3713 82.214  1.4073 -6.735016      1.964919  
1 1 1 14 1  3  o 88.915  1.1371 79.297  2.0166  81.811  2.7787  76.499  2.9312  90.411  1.5367 87.419  1.6765 2.991661       2.274255  
1 1 1 14 1  4  o 163.359 2.2137 263.218 6.8533  254.202 8.3718  281.533 11.932  159.264 2.6283 167.455 3.5628 -8.191116      4.427352  
1 1 1 14 1  5  o 107.847 1.2970 116.460 2.7952  117.940 3.8886  114.878 4.0206  108.558 1.7910 107.136 1.8764 1.422554       2.593957  
1 1 1 14 1  6  o 125.909 1.3248 158.791 3.2718  158.764 5.1580  158.809 4.2323  125.880 2.0488 125.938 1.6803 -0.5783081E-01 2.649692  
1 1 1 14 1  7  o 84.496  1.0783 71.428  1.7901  71.952  2.8126  71.072  2.3209  84.744  1.6595 84.249  1.3774 0.4947739      2.156657  
1 1 1 14 1  8  o 60.480  1.3255 36.576  1.5965  38.352  2.3908  35.147  2.1448  61.791  1.9346 59.169  1.8124 2.621693       2.650926  
1 1 1 14 1  9  o 31.390  2.1818 10.046  1.3642  10.300  2.0326  9.8370  1.8403  31.725  3.2035 31.055  2.9630 0.6699924      4.363650  
1 1 1 14 1  10 o 12.032  3.2417 0.8749  1.2791  -1.5140 1.9782  2.5912  1.6767  9.0928  4.2665 14.972  4.8817 -5.878915      6.483335  
1 1 1 14 2  0  o 95.786  2.2026 91.980  4.2145  91.980  4.2145  91.980  4.2145  95.786  2.2026 95.786  2.2026 -0.000000      0.000000  
1 1 1 14 2  1  o 116.634 1.6314 136.910 3.5854  138.092 4.3983  134.570 6.1900  117.430 1.8727 115.839 2.6718 1.591255       3.262781  
1 1 1 14 2  2  o 180.677 2.0793 327.652 7.4845  327.578 10.148  327.741 11.083  180.684 2.8082 180.670 3.0672 0.1417542E-01  4.158566  
1 1 1 14 2  3  o 114.301 1.3338 130.519 3.0436  135.506 4.4676  126.200 4.1578  116.331 1.9202 112.271 1.8517 4.060417       2.667563  
1 1 1 14 2  4  o 72.649  1.2005 52.817  1.6299  52.799  1.9794  52.855  2.8727  72.641  1.3625 72.657  1.9769 -0.1521301E-01 2.400911  
1 1 1 14 2  5  o 152.437 1.7631 232.866 5.3655  235.359 7.3918  230.089 7.8008  153.307 2.4108 151.566 2.5734 1.740875       3.526210  
1 1 1 14 2  6  o 40.037  1.2120 16.078  0.9683  17.292  1.3677  14.857  1.3712  41.557  1.6455 38.517  1.7800 3.040222       2.424083  
1 1 1 14 2  7  o 12.374  2.9953 1.4239  0.8929  1.3730  1.3103  1.4681  1.2199  12.330  4.3068 12.418  4.1639 -0.8797359E-01 5.990564  
1 1 1 14 2  8  o 52.517  1.4854 27.702  1.5496  27.900  2.3350  27.546  2.0714  52.669  2.2167 52.364  1.9779 0.3050804      2.970796  
1 1 1 14 2  9  o 28.192  2.5364 8.1824  1.4276  8.3224  2.0882  8.0596  1.9562  28.397  3.6768 27.987  3.4948 0.4098320      5.072721  
1 1 1 14 2  10 o 18.549  3.4797 4.0942  1.3006  4.2749  2.0049  3.9629  1.7089  18.764  5.1770 18.334  4.6511 0.4292259      6.959446  
1 1 1 14 3  0  f 8.3675  2.7697 1.0312  0.5206  0.8929  0.7631  1.1517  0.7121  7.7677  3.9543 8.9673  3.8794 -0.000000      0.000000  
1 1 1 14 3  1  o 86.683  1.2279 75.989  1.9994  77.496  2.4526  73.004  3.4524  87.996  1.3936 85.370  2.0220 2.626343       2.455743  
1 1 1 14 3  2  o 73.274  0.9052 53.750  1.3257  54.391  1.8490  53.070  1.9019  73.726  1.2540 72.823  1.3058 0.9029007      1.810422  
1 1 1 14 3  3  o 54.250  0.7902 29.383  0.8554  30.293  1.2602  28.607  1.1649  55.026  1.1451 53.474  1.0892 1.552078       1.580378  
1 1 1 14 3  4  o 113.226 1.6479 125.956 3.4864  121.743 4.2007  135.280 6.2498  110.274 1.9046 116.177 2.6898 -5.903053      3.295836  
1 1 1 14 3  5  o 79.932  1.0530 63.841  1.6822  61.462  2.3285  66.438  2.4328  78.376  1.4855 81.488  1.4927 -3.111176      2.105906  
1 1 1 14 3  6  f 107.054 1.2826 114.788 2.7461  115.636 3.8932  113.948 3.8740  107.448 1.8117 106.660 1.8161 0.7872543      2.565187  
1 1 1 14 3  7  o 76.911  1.2715 59.453  1.9480  61.246  2.6623  57.387  2.8578  78.172  1.7028 75.649  1.8888 2.522652       2.543093  
1 1 1 14 3  8  o 54.933  1.4674 29.897  1.5449  31.805  2.6218  28.882  1.9121  56.222  2.3316 53.645  1.7821 2.577129       2.934723  
1 1 1 14 3  9  o 14.811  3.8117 2.0222  1.4157  2.1109  2.4011  1.9749  1.7527  15.399  5.7721 14.223  4.9798 1.176291       7.623365  
1 1 1 14 3  10 o 26.025  2.5835 7.4220  1.3206  7.1129  2.0364  7.6464  1.7349  25.329  4.0199 26.721  3.2462 -1.392256      5.167015  
1 1 1 14 4  0  o 25.071  1.0384 6.3971  0.5024  6.1574  0.8027  6.5513  0.6441  24.644  1.6435 25.497  1.2698 -0.000000      0.000000  
1 1 1 14 4  1  o 113.464 1.2620 128.887 2.8635  127.349 4.0078  130.490 4.0927  112.773 1.7769 114.154 1.7926 -1.380974      2.524096  
1 1 1 14 4  2  o 14.949  1.1553 2.1712  0.3375  2.5433  0.5532  1.9507  0.4259  15.938  1.7355 13.960  1.5255 1.977718       2.310636  
1 1 1 14 4  3  o 88.986  1.0411 79.158  1.8518  82.700  2.6656  75.855  2.5743  90.908  1.4661 87.064  1.4784 3.843834       2.082107  
1 1 1 14 4  4  o 181.165 2.5563 330.527 8.6512  332.393 10.519  326.628 15.207  182.087 2.8885 180.244 4.2186 1.842941       5.112698  
1 1 1 14 4  5  o 158.224 1.8602 250.497 5.8794  245.417 8.0857  256.197 8.5643  156.528 2.5828 159.919 2.6777 -3.391037      3.720366  
1 1 1 14 4  6  o 72.642  1.0574 52.829  1.5361  52.884  2.1575  52.773  2.1876  72.681  1.4842 72.603  1.5065 0.7810211E-01  2.114837  
1 1 1 14 4  7  o 25.400  2.7802 6.5121  1.3895  6.4330  1.8051  6.6272  2.1767  25.237  3.5764 25.562  4.2577 -0.3250713     5.560441  
1 1 1 14 4  8  o 44.728  1.7910 20.192  1.5935  17.644  2.2367  22.819  2.2709  41.838  2.6731 47.619  2.3845 -5.780628      3.582044  
1 1 1 14 4  9  o 41.209  1.6898 17.084  1.3850  19.075  2.0959  15.540  1.8454  43.311  2.4196 39.107  2.3594 4.203644       3.379561  
1 1 1 14 4  10 o 18.113  3.4457 3.8313  1.3015  5.3538  1.9830  2.6792  1.7250  21.176  4.7932 15.049  4.9515 6.127407       6.891457  
1 1 1 14 5  0  o 152.147 2.4346 232.364 7.3983  239.145 10.554  225.811 10.374  154.336 3.4228 149.958 3.4632 -0.000000      0.000000  
1 1 1 14 5  1  o 134.965 1.7443 182.180 4.0356  181.755 4.6346  183.514 8.2070  134.731 1.7200 135.200 3.0351 -0.4689636     3.488591  
1 1 1 14 5  2  o 104.272 1.1500 108.836 2.3976  112.565 3.4064  105.175 3.3752  106.044 1.6061 102.501 1.6464 3.542404       2.300078  
1 1 1 14 5  3  o 123.941 1.3983 153.810 3.4653  158.522 4.9135  149.148 4.8879  125.832 1.9524 122.051 2.0024 3.780701       2.796683  
1 1 1 14 5  4  o 87.051  1.3548 75.612  2.2298  75.114  2.7341  76.601  3.8532  86.639  1.5779 87.464  2.2028 -0.8247910     2.709579  
1 1 1 14 5  5  o 149.098 1.7557 222.620 5.2322  221.483 7.2659  223.844 7.5405  148.707 2.4430 149.490 2.5221 -0.7827911     3.511301  
1 1 1 14 5  6  o 142.031 1.7816 203.000 5.0365  209.418 6.8609  195.499 7.4168  144.499 2.3740 139.562 2.6572 4.936722       3.563242  
1 1 1 14 5  7  o 25.651  3.7546 7.1044  1.8844  4.9130  2.7861  8.9521  2.5583  21.583  6.1531 29.718  4.3042 -8.135529      7.509169  
1 1 1 14 5  8  o 86.442  1.3753 74.456  2.3625  70.175  3.1356  80.076  3.5931  83.604  1.8753 89.280  2.0123 -5.676147      2.750641  
1 1 1 14 5  9  o 25.432  2.9397 7.0511  1.4040  6.3026  2.2256  7.5460  1.8096  23.874  4.8301 26.989  3.3523 -3.115744      5.879436  
1 1 1 14 5  10 o 12.859  3.7662 1.2505  1.5419  1.7100  2.5118  0.9726  1.9532  13.800  5.6704 11.918  4.9582 1.882261       7.532466  
1 1 1 14 6  0  o 53.000  1.3573 28.157  1.4367  28.157  1.4367  28.157  1.4367  53.000  1.3573 53.000  1.3573 -0.000000      0.000000  
1 1 1 14 6  1  o 78.729  1.0712 62.986  1.4344  63.865  1.6481  60.242  2.9130  79.898  1.0314 77.559  1.8779 2.338409       2.142497  
1 1 1 14 6  2  o 94.252  1.0436 88.972  1.9647  83.803  2.7769  94.153  2.7802  91.507  1.5173 96.998  1.4331 -5.490379      2.087127  
1 1 1 14 6  3  o 180.333 2.0341 326.045 7.3361  323.571 10.400  328.495 10.349  179.649 2.8946 181.017 2.8587 -1.367508      4.068278  
1 1 1 14 6  4  o 191.418 2.1289 367.124 8.1484  355.911 11.428  378.721 11.622  188.442 3.0321 194.393 2.9893 -5.950836      4.257889  
1 1 1 14 6  5  f 98.859  1.2549 97.462  2.4756  92.676  3.3654  103.106 3.6546  96.225  1.7487 101.492 1.8004 -5.267189      2.509858  
1 1 1 14 6  6  o 13.547  3.2532 1.3453  1.2589  3.0407  1.6289  -1.1692 1.9837  17.068  4.6474 10.026  4.5534 7.041759       6.506321  
1 1 1 14 6  7  o 76.164  1.3188 57.942  2.0048  55.011  2.7319  61.363  2.9514  74.087  1.8437 78.242  1.8861 -4.155945      2.637513  
1 1 1 14 6  8  o 39.943  2.3917 16.470  1.8705  18.012  2.4849  14.455  2.8413  42.207  2.9436 37.678  3.7705 4.528767       4.783461  
1 1 1 14 6  9  o 20.073  3.7864 4.5488  1.5478  4.4772  2.1482  4.6261  2.2320  19.925  5.2979 20.220  5.4111 -0.2952557     7.572830  
1 1 1 14 6  10 o 12.512  3.7652 0.6151  1.6765  2.2789  2.5843  -0.5939 2.2029  14.619  5.8472 10.406  4.7450 4.213232       7.530308  
1 1 1 14 7  0  o 27.629  1.6198 7.7159  0.8886  7.7159  0.8886  7.7159  0.8886  27.629  1.6198 27.629  1.6198 -0.000000      0.000000  
1 1 1 14 7  1  o 65.333  0.7040 42.865  0.8960  43.449  1.1481  41.956  1.4329  65.907  0.8710 64.759  1.1063 1.147476       1.408026  
1 1 1 14 7  2  o 125.091 1.3707 156.645 3.4290  157.953 4.8906  155.379 4.8092  125.604 1.9468 124.578 1.9302 1.026581       2.741501  
1 1 1 14 7  3  o 148.457 1.5484 219.544 4.5238  227.236 7.1133  214.320 5.8619  150.610 2.3615 146.304 2.0033 4.306442       3.096790  
1 1 1 14 7  4  o 162.245 1.8110 263.638 5.8757  263.998 8.3844  263.290 8.2367  162.352 2.5822 162.138 2.5400 0.2138672      3.622050  
1 1 1 14 7  5  o 85.356  1.1797 72.829  2.0118  70.892  2.7692  74.995  2.9277  84.156  1.6452 86.555  1.6913 -2.398987      2.359486  
1 1 1 14 7  6  o 50.669  1.4887 25.031  1.4882  21.104  1.9293  30.799  2.3385  45.895  2.1019 55.443  2.1089 -9.548435      2.977487  
1 1 1 14 7  7  o 47.195  1.6945 22.275  1.5530  22.018  1.9677  22.699  2.5290  46.856  2.0998 47.534  2.6602 -0.6780128     3.389039  
1 1 1 14 7  8  o 79.543  1.4783 63.551  2.3353  62.303  3.1099  65.164  3.5362  78.681  1.9763 80.406  2.1989 -1.725334      2.956533  
1 1 1 14 7  9  o 12.726  3.6682 0.8943  1.4658  1.2125  2.1837  0.6334  1.9775  13.400  5.3686 12.052  5.0000 1.348030       7.336374  
1 1 1 14 7  10 o 26.967  3.1539 8.6537  1.6191  7.2292  2.3971  9.8488  2.1956  24.153  5.1184 29.780  3.6864 -5.626335      6.307789  
1 1 1 14 8  0  o 300.228 6.3839 908.803 38.294  908.803 38.294  908.803 38.294  300.228 6.3839 300.228 6.3839 -0.000000      0.000000  
1 1 1 14 8  1  o 50.117  0.5892 24.849  0.5809  23.700  0.7488  26.586  0.9205  48.678  0.7691 51.555  0.8928 -2.877426      1.178360  
1 1 1 14 8  2  o 82.007  0.8575 67.840  1.3682  64.794  2.1805  69.817  1.7571  80.472  1.3548 83.543  1.0516 -3.070732      1.715066  
1 1 1 14 8  3  o 89.608  0.9932 80.895  1.7437  77.463  2.7260  83.271  2.2685  87.983  1.5492 91.233  1.2432 -3.249947      1.986334  
1 1 1 14 8  4  o 123.279 1.5330 152.151 3.7798  152.224 5.3375  152.077 5.3533  123.309 2.1643 123.249 2.1717 0.5999756E-01  3.066041  
1 1 1 14 8  5  o 111.393 1.3823 124.095 3.0741  121.165 4.2045  127.460 4.5059  109.986 1.9114 112.799 1.9973 -2.812317      2.764520  
1 1 1 14 8  6  o 70.843  1.3383 50.947  1.8674  59.694  2.6019  41.656  2.6817  77.210  1.6849 64.476  2.0797 12.73466       2.676551  
1 1 1 14 8  7  o 79.941  1.3643 64.095  2.1809  64.893  3.1161  63.329  3.0534  80.427  1.9372 79.454  1.9215 0.9729614      2.728538  
1 1 1 14 8  8  o 49.735  1.7799 24.802  1.7594  22.896  2.3336  27.314  2.6780  47.558  2.4534 51.911  2.5794 -4.353157      3.559875  
1 1 1 14 8  9  o 27.173  3.0294 7.7948  1.6344  8.6917  2.5023  7.1275  2.1585  28.474  4.3939 25.871  4.1716 2.603399       6.058776  
1 1 1 14 8  10 o 28.701  2.3925 9.1697  1.3282  8.7328  2.1260  9.4494  1.7009  27.755  3.8300 29.648  2.8685 -1.893864      4.785081  
1 1 1 14 9  0  o 5.8913  3.6919 0.2246  0.8770  0.2246  0.8770  0.2246  0.8770  5.8913  3.6919 5.8913  3.6919 -0.000000      0.000000  
1 1 1 14 9  1  o 62.171  0.7129 38.716  0.8821  39.221  1.1947  38.110  1.3081  62.618  0.9540 61.723  1.0596 0.8953781      1.425781  
1 1 1 14 9  2  o 152.385 1.7813 232.634 5.4277  230.681 7.5844  234.684 7.7710  151.732 2.4993 153.038 2.5389 -1.305832      3.562645  
1 1 1 14 9  3  o 229.294 2.5536 526.886 11.369  529.697 18.459  525.167 14.432  229.700 4.0180 228.888 3.1526 0.8118439      5.107186  
1 1 1 14 9  4  o 147.670 1.7795 218.447 5.2532  209.801 7.4002  227.229 7.4583  144.721 2.5567 150.620 2.4759 -5.899200      3.559049  
1 1 1 14 9  5  o 116.096 1.7546 133.704 3.7606  131.372 4.5016  139.090 6.8420  114.506 1.9657 117.685 2.9069 -3.179367      3.509111  
1 1 1 14 9  6  o 17.454  3.4112 2.9292  1.2671  1.7306  1.6405  4.7019  1.9949  13.806  4.8192 21.103  4.8290 -7.297089      6.822322  
1 1 1 14 9  7  o 55.239  1.5318 30.671  1.6915  30.192  2.3509  31.184  2.4356  54.795  2.1452 55.682  2.1871 -0.8864670     3.063542  
1 1 1 14 9  8  f 36.430  2.2880 13.711  1.6377  14.505  2.1650  12.649  2.5038  37.760  2.8668 35.099  3.5668 2.660954       4.576061  
1 1 1 14 9  9  o 27.433  2.6443 7.9519  1.4416  9.2531  2.1088  6.8104  1.9752  29.604  3.5617 25.262  3.9095 4.342770       5.288638  
1 1 1 14 9  10 o 13.261  3.6515 2.0083  1.4048  2.5089  2.0163  1.5361  1.9584  14.144  5.2918 12.377  5.0331 1.766882       7.303084  
1 1 1 14 10 0  o 15.151  2.7047 2.6696  0.7134  3.5493  1.0716  1.9694  0.9560  18.069  3.2653 12.233  4.3127 -0.000000      0.000000  
1 1 1 14 10 1  o 70.473  0.7913 49.570  1.1076  48.742  1.4760  50.636  1.6755  69.803  1.0573 71.143  1.1775 -1.340027      1.582549  
1 1 1 14 10 2  o 142.798 1.6775 204.211 4.7883  195.389 6.7308  213.252 6.8134  139.672 2.4095 145.924 2.3346 -6.252014      3.354975  
1 1 1 14 10 3  o 72.904  1.2659 54.432  1.5310  50.973  3.2038  55.455  1.7428  71.353  2.2451 74.456  1.1704 -3.103149      2.531808  
1 1 1 14 10 4  o 212.827 2.5399 454.928 10.810  454.467 15.175  455.403 15.403  212.724 3.5667 212.930 3.6169 -0.2060852     5.079750  
1 1 1 14 10 5  o 103.793 1.6104 108.339 3.1553  109.004 3.8754  107.032 5.4343  104.313 1.8576 103.273 2.6310 1.039780       3.220710  
1 1 1 14 10 6  f 65.769  1.3557 43.259  1.7802  41.437  2.4320  45.362  2.6129  64.284  1.8916 67.254  1.9425 -2.970268      2.711375  
1 1 1 14 10 7  f 111.951 1.5828 126.138 3.5263  126.973 4.7643  125.126 5.2442  112.394 2.1195 111.508 2.3515 0.8860703      3.165694  
1 1 1 14 10 8  o 25.600  3.3980 7.0100  1.6757  4.1785  2.2733  10.379  2.4797  19.507  5.5571 31.693  3.9120 -12.18670      6.795960  
1 1 1 14 10 9  o 33.268  2.5922 11.823  1.7142  10.299  2.4022  13.405  2.4468  30.954  3.8803 35.582  3.4383 -4.627861      5.184496  
1 1 1 14 10 10 o 22.615  3.2871 6.7575  1.4068  4.9167  2.2916  7.8707  1.7821  18.719  5.6501 26.512  3.3610 -7.792913      6.574214  
1 1 1 14 11 0  o 204.352 3.3825 418.546 13.739  430.026 20.596  409.342 18.442  206.833 4.9855 201.873 4.5728 -0.000000      0.000000  
1 1 1 14 11 1  o 132.552 1.3678 175.636 3.5985  173.990 4.7913  177.766 5.4502  131.848 1.8170 133.256 2.0450 -1.407547      2.735602  
1 1 1 14 11 2  o 190.400 1.8260 363.249 6.9502  356.749 9.9255  369.501 9.7353  188.723 2.6297 192.078 2.5342 -3.354645      3.652030  
1 1 1 14 11 3  o 109.178 1.5805 118.630 2.9529  120.752 6.0376  117.963 3.3855  109.780 2.7499 108.577 1.5590 1.203667       3.161053  
1 1 1 14 11 4  o 102.238 1.3313 104.721 2.7211  103.545 3.8911  105.847 3.8066  101.673 1.9136 102.803 1.8514 -1.129723      2.662586  
1 1 1 14 11 5  o 100.356 1.6362 102.503 3.0941  105.814 3.8203  96.190  5.2751  102.789 1.8583 97.923  2.6935 4.865997       3.272347  
1 1 1 14 11 6  o 143.182 1.7667 206.101 5.0500  211.268 6.9907  200.462 7.3031  145.081 2.4093 141.282 2.5846 3.798462       3.533357  
1 1 1 14 11 7  o 58.645  1.4957 34.573  1.7535  35.990  2.4922  33.183  2.4676  59.839  2.0824 57.450  2.1477 2.389874       2.991489  
1 1 1 14 11 8  o 45.350  1.7495 20.851  1.5836  19.336  2.1633  22.600  2.3244  43.580  2.4820 47.120  2.4665 -3.539398      3.499080  
1 1 1 14 11 9  o 34.448  2.0857 12.538  1.4323  12.522  2.1096  12.551  1.9508  34.351  3.0706 34.545  2.8236 -0.1938362     4.171483  
1 1 1 14 12 0  o 19.496  2.4161 3.9564  0.8029  3.7569  0.9682  4.3960  1.4369  19.185  2.5397 19.807  4.1109 -0.000000      0.000000  
1 1 1 14 12 1  o 144.456 1.5066 209.157 4.3253  211.275 5.8162  206.536 6.4697  145.284 2.0017 143.627 2.2523 1.656998       3.013208  
1 1 1 14 12 2  o 98.604  0.9681 97.226  1.9085  100.433 2.7302  94.162  2.6690  100.193 1.3625 97.014  1.3756 3.179062       1.936117  
1 1 1 14 12 3  o 116.771 1.6277 135.569 3.3529  138.808 6.5567  134.422 3.9017  117.659 2.7863 115.884 1.6835 1.775246       3.255381  
1 1 1 14 12 4  o 124.638 1.4269 154.392 3.4556  161.010 5.6496  150.437 4.3680  126.725 2.2291 122.551 1.7821 4.174194       2.853888  
1 1 1 14 12 5  o 23.335  3.2511 5.3736  1.4135  4.5036  1.7421  7.0496  2.4180  20.715  4.3441 25.956  4.8381 -5.240799      6.502192  
1 1 1 14 12 6  o 79.293  1.3426 63.059  2.1287  61.164  2.9901  65.006  3.0312  78.083  1.9147 80.503  1.8827 -2.419327      2.685218  
1 1 1 14 12 7  o 11.934  3.5743 0.0282  1.5380  -1.4055 2.3650  1.0788  2.0246  10.754  4.9074 13.113  5.1982 -2.358765      7.148645  
1 1 1 14 12 8  o 14.260  3.9389 1.6116  1.6280  1.2047  2.4918  1.9146  2.1505  13.960  5.6771 14.560  5.4616 -0.5995035     7.877702  
1 1 1 14 12 9  o 39.367  1.8662 16.208  1.4313  16.640  2.3082  15.938  1.8245  39.580  2.9159 39.153  2.3299 0.4266243      3.732370  
1 1 1 14 13 0  o 144.245 2.0908 210.080 5.8140  214.567 7.3592  202.627 9.4836  146.359 2.5157 142.132 3.3403 -0.000000      0.000000  
1 1 1 14 13 1  o 116.396 1.3767 135.352 3.1845  137.858 4.8000  133.382 4.2561  117.350 2.0452 115.441 1.8434 1.909142       2.753322  
1 1 1 14 13 2  o 18.067  1.7276 3.4201  0.5834  2.4088  0.8394  4.3650  0.8114  15.254  2.8571 20.880  1.9429 -5.626324      3.455124  
1 1 1 14 13 3  o 106.062 1.6264 111.975 3.2359  115.062 5.6982  110.506 3.9313  107.088 2.6605 105.035 1.8714 2.053146       3.252773  
1 1 1 14 13 4  o 113.940 1.3708 130.306 3.0391  128.881 4.8876  131.205 3.8806  113.409 2.1549 114.471 1.6950 -1.063004      2.741611  
1 1 1 14 13 5  o 18.014  4.0895 3.1063  1.4907  3.0202  1.7001  3.3928  3.1002  16.998  4.7939 19.030  6.6268 -2.031824      8.178982  
1 1 1 14 13 6  o 73.040  1.3623 53.605  1.9893  52.914  2.8431  54.268  2.7843  72.574  1.9588 73.507  1.8939 -0.9339066     2.724651  
1 1 1 14 13 7  f 12.440  3.6201 0.6697  1.4486  0.8476  1.9367  0.4437  2.1823  12.463  5.0298 12.417  5.2079 0.4586697E-01  7.240227  
1 1 1 14 13 8  o 33.621  2.4045 11.928  1.5966  10.316  2.3250  13.366  2.1962  31.311  3.7128 35.930  3.0563 -4.618677      4.808929  
1 1 1 14 13 9  o 29.021  2.3756 9.2375  1.3711  8.9610  2.0249  9.4716  1.8633  28.468  3.5565 29.574  3.1503 -1.106026      4.751107  
1 1 1 14 14 0  o 125.255 1.8237 158.755 4.3678  162.615 5.4744  151.994 7.2453  127.418 2.1496 123.092 2.9468 -0.000000      0.000000  
1 1 1 14 14 1  o 33.244  1.2245 10.884  0.7950  11.875  1.2928  10.281  1.0082  34.438  1.8770 32.049  1.5729 2.389038       2.448915  
1 1 1 14 14 2  o 109.673 1.0943 120.438 2.3984  119.771 3.4544  121.058 3.3327  109.378 1.5791 109.969 1.5153 -0.5908203     2.188540  
1 1 1 14 14 3  o 114.906 1.6291 132.202 3.2243  132.777 6.5062  132.015 3.7123  114.991 2.8290 114.820 1.6166 0.1708679      3.258285  
1 1 1 14 14 4  o 50.016  1.1076 24.160  0.9951  27.081  1.9302  23.103  1.1612  51.987  1.8565 48.045  1.2085 3.941868       2.215175  
1 1 1 14 14 5  o 127.540 2.0206 167.106 4.7759  173.588 5.8203  153.749 8.3557  131.543 2.2123 123.536 3.3819 8.007034       4.041229  
1 1 1 14 14 6  o 95.467  1.8312 95.742  3.2213  103.138 3.9544  81.154  5.5540  101.338 1.9511 89.597  3.0994 11.74068       3.662417  
1 1 1 14 14 7  o 38.789  1.8189 15.273  1.4108  15.170  2.0104  15.374  1.9803  38.654  2.6005 38.925  2.5437 -0.2713585     3.637740  
1 1 1 14 14 8  o 24.390  3.1052 6.8676  1.4088  5.3626  2.2363  7.8579  1.8140  21.439  5.2502 27.342  3.3173 -5.902971      6.210402  
1 1 1 14 14 9  o 10.296  3.1435 -0.0688 1.3111  -2.0945 1.9382  1.6401  1.7802  8.2053  3.9570 12.387  4.8856 -4.181716      6.287091  
1 1 1 14 15 0  o 71.505  1.2338 51.026  1.6593  50.577  2.0259  51.942  2.8922  71.057  1.4268 71.952  2.0133 -0.000000      0.000000  
1 1 1 14 15 1  o 14.752  2.4317 2.5440  0.7768  0.5540  1.2956  3.6606  0.9705  10.401  4.1472 19.102  2.5403 -8.701101      4.863372  
1 1 1 14 15 2  o 72.616  0.8116 52.763  1.1784  52.971  1.6845  52.563  1.6491  72.756  1.1577 72.476  1.1377 0.2799530      1.623123  
1 1 1 14 15 3  o 76.224  1.5778 0.0000  0.0000  ?       ?       58.166  2.4053  ?       ?      76.224  1.5778 ?              ?         
1 1 1 14 15 4  o 57.913  1.0868 32.836  1.1415  35.403  2.1602  31.841  1.3446  59.427  1.8175 56.398  1.1920 3.028553       2.173529  
1 1 1 14 15 5  o 56.977  1.8492 32.732  1.8662  32.741  2.1822  32.709  3.6006  57.097  1.9110 56.856  3.1664 0.2403526      3.698339  
1 1 1 14 15 6  o 43.133  2.2903 18.605  1.7400  18.222  2.0192  19.710  3.4295  42.471  2.3771 43.795  3.9154 -1.323841      4.580507  
1 1 1 14 15 7  o 34.703  2.1352 12.205  1.4701  14.075  2.2570  10.827  1.9374  36.965  3.0528 32.441  2.9861 4.524025       4.270399  
1 1 1 14 15 8  o 24.350  2.9968 6.6972  1.3085  6.6805  2.3404  6.7048  1.5782  23.601  5.1028 25.100  3.1439 -1.498735      5.993559  
1 1 1 14 15 9  o 15.646  3.5373 3.1851  1.2454  3.7182  1.8849  2.7721  1.6592  16.645  5.1447 14.646  4.8561 1.998707       7.074528  
1 1 1 14 16 0  f 22.223  2.5322 5.2049  0.9179  5.0778  1.0769  5.5423  1.7550  22.106  2.4904 22.340  4.4098 -0.000000      0.000000  
1 1 1 14 16 1  o 7.7272  2.2939 0.0755  0.5991  0.0359  0.8264  0.1193  0.8698  7.5370  3.1849 7.9175  3.3023 -0.3804936     4.587850  
1 1 1 14 16 2  f 89.859  1.1436 81.510  2.0330  86.402  2.7344  75.462  3.0401  92.908  1.4716 86.810  1.7510 6.098236       2.287269  
1 1 1 14 16 3  f 42.803  1.8280 17.814  1.3793  19.703  2.7480  17.178  1.5947  44.221  3.1071 41.386  1.9266 2.835526       3.655960  
1 1 1 14 16 4  o 79.757  1.2528 63.611  1.9950  66.023  2.9262  61.515  2.7270  81.163  1.8027 78.350  1.7403 2.813583       2.505620  
1 1 1 14 16 5  o 56.552  1.1631 29.585  1.1937  38.111  2.3356  26.570  1.3888  61.611  1.8955 51.494  1.3485 10.11636       2.326245  
1 1 1 14 16 6  f 47.575  2.1155 23.443  1.7609  23.880  2.0564  22.240  3.4093  48.640  2.1138 46.509  3.6652 2.131126       4.231097  
1 1 1 14 16 7  o 30.038  2.2656 9.0564  1.3153  10.505  2.2200  8.2728  1.6328  31.729  3.4983 28.348  2.8799 3.381182       4.531244  
1 1 1 14 16 8  f 33.211  2.0443 12.168  1.2953  9.5951  2.0047  14.012  1.6971  29.724  3.3721 36.698  2.3122 -6.973923      4.088686  
1 1 1 14 17 0  o 90.036  1.4183 82.180  2.4574  84.852  3.1138  77.767  4.0015  92.034  1.6929 88.038  2.2760 -0.000000      0.000000  
1 1 1 14 17 1  o 39.313  0.9956 15.325  0.7738  14.557  1.0096  16.418  1.2046  38.133  1.3238 40.492  1.4875 -2.359089      1.991225  
1 1 1 14 17 2  o 39.912  0.9645 15.918  0.7624  15.712  1.0070  16.196  1.1671  39.613  1.2710 40.211  1.4512 -0.5976906     1.929093  
1 1 1 14 17 3  o 94.418  1.6947 93.448  3.0316  74.922  4.8542  105.294 3.8817  86.340  2.8111 102.495 1.8936 -16.15588      3.389417  
1 1 1 14 17 4  o 77.932  1.2533 60.957  1.9520  60.698  2.7059  61.238  2.8188  77.765  1.7398 78.100  1.8046 -0.3341980     2.506671  
1 1 1 14 17 5  o 11.560  3.3365 0.5794  1.2198  0.7552  1.7590  0.4165  1.6930  11.938  4.8036 11.181  4.6318 0.7569675      6.672920  
1 1 1 14 17 6  o 50.148  1.7718 25.661  1.7699  26.560  2.4241  24.635  2.5900  51.137  2.3702 49.159  2.6343 1.977528       3.543653  
1 1 1 14 17 7  o 11.619  3.2877 0.9580  1.1428  0.8050  1.8296  1.0559  1.4633  11.776  4.8393 11.462  4.4516 0.3145027      6.575361  
1 1 1 14 17 8  f 9.1044  2.8992 -0.1065 1.0123  -0.3752 1.9490  -0.0073 1.1847  9.8557  4.4859 8.3532  3.6739 1.502555       5.798347  
1 1 1 14 18 0  o 63.560  1.2159 40.649  1.4718  40.926  1.8291  40.139  2.4792  63.901  1.4328 63.219  1.9650 -0.000000      0.000000  
1 1 1 14 18 1  o 60.815  0.8459 36.979  1.0281  38.163  1.4883  35.898  1.4220  61.745  1.2052 59.886  1.1873 1.859825       1.691773  
1 1 1 14 18 2  o 32.658  1.1573 10.923  0.7387  12.352  0.9910  9.1362  1.1080  35.123  1.4108 30.193  1.8349 4.929350       2.314505  
1 1 1 14 18 3  o 54.583  1.6455 28.977  1.6218  32.342  3.1141  27.725  1.8997  56.615  2.7503 52.552  1.8075 4.062531       3.291030  
1 1 1 14 18 4  o 56.766  1.2695 32.361  1.4405  31.793  2.0582  32.906  2.0169  56.273  1.8288 57.258  1.7612 -0.9851570     2.538953  
1 1 1 14 18 5  o 29.819  2.2957 8.9949  1.3435  9.5648  2.1411  8.6247  1.7255  30.536  3.5059 29.101  2.9647 1.435177       4.591368  
1 1 1 14 18 6  o 12.911  3.6424 0.9715  1.4081  0.3845  1.8185  1.8506  2.2253  11.276  4.7428 14.545  5.5294 -3.268699      7.284814  
1 1 1 14 18 7  o 13.450  3.2444 1.9836  0.9749  1.9990  1.8915  1.9780  1.1377  13.692  5.1250 13.207  3.9800 0.4852037      6.488889  
1 1 1 14 18 8  o 8.9684  2.8524 -0.0062 0.9719  -0.6465 1.9740  0.1987  1.1166  9.5025  4.3950 8.4342  3.6371 1.068307       5.704752  
1 1 1 14 19 0  o 17.627  3.2105 3.5372  0.9487  3.1291  1.1833  4.2717  1.5875  16.238  4.2250 19.015  4.8352 -0.000000      0.000000  
1 1 1 14 19 1  o 68.613  0.8658 47.188  1.1870  45.660  1.6968  48.653  1.6611  67.522  1.2565 69.705  1.1915 -2.183304      1.731612  
1 1 1 14 19 2  o 78.693  1.2433 62.166  1.9566  61.741  2.7830  62.581  2.7513  78.425  1.7743 78.962  1.7422 -0.5371323     2.486661  
1 1 1 14 19 3  o 64.552  1.6362 43.167  1.9537  38.525  3.3992  45.457  2.3874  61.803  2.7501 67.301  1.7736 -5.498295      3.272403  
1 1 1 14 19 4  o 17.598  3.3664 3.3425  1.2102  3.2092  1.6419  3.5011  1.7909  17.232  4.6544 17.964  4.8649 -0.7323933     6.732797  
1 1 1 14 19 5  o 49.481  1.5020 24.468  1.4612  26.665  2.3262  23.036  1.8778  51.242  2.2698 47.719  1.9676 3.523598       3.003901  
1 1 1 14 19 6  o 46.299  1.8355 22.167  1.6928  23.679  2.3523  20.543  2.4379  48.017  2.4495 44.581  2.7343 3.435970       3.671012  
1 1 1 14 19 7  o 11.115  3.3959 -0.2217 1.4913  -2.1453 2.0469  1.9546  2.1772  8.5959  4.1259 13.633  5.3949 -5.037543      6.791773  
1 1 1 14 20 0  o 25.116  2.0459 6.1542  0.9690  4.8480  1.2003  8.5984  1.6419  21.405  2.8856 28.827  2.9012 -0.000000      0.000000  
1 1 1 14 20 1  o 60.898  0.8532 37.147  1.0391  37.849  1.4719  36.449  1.4670  61.473  1.1972 60.324  1.2159 1.149128       1.706410  
1 1 1 14 20 2  o 60.867  1.2650 37.168  1.5387  37.802  2.2279  36.590  2.1278  61.359  1.8154 60.375  1.7622 0.9842491      2.530010  
1 1 1 14 20 3  o 47.663  1.7545 22.544  1.5101  24.077  2.8686  21.957  1.7760  48.640  2.9489 46.686  1.9021 1.953140       3.509098  
1 1 1 14 20 4  o 26.042  2.2259 6.9580  1.1558  6.4435  1.6522  7.4510  1.6173  25.069  3.2954 27.016  2.9932 -1.947208      4.451856  
1 1 1 14 20 5  o 60.386  1.2572 36.802  1.5163  39.632  2.1880  34.187  2.1032  62.627  1.7468 58.144  1.8086 4.482811       2.514469  
1 1 1 14 20 6  o 10.649  3.4106 -0.5008 1.4560  -0.8498 1.7651  0.2424  2.5755  9.1314  4.1967 12.166  5.3774 -3.034317      6.821198  
1 1 1 14 20 7  o 11.637  3.5869 0.8453  1.5088  0.9685  1.8290  0.5828  2.6693  11.274  4.7499 12.000  5.3762 -0.7259855     7.173868  
1 1 1 14 21 0  o 28.653  2.2237 8.2340  1.0490  7.9607  1.1898  9.1884  2.2232  27.915  2.1566 29.391  3.8895 -0.000000      0.000000  
1 1 1 14 21 1  o 60.666  1.1511 36.970  1.3003  37.029  2.3073  36.943  1.5741  60.647  1.9022 60.685  1.2969 -0.3878784E-01 2.302251  
1 1 1 14 21 2  o 51.783  1.3196 26.814  1.3497  28.231  2.1018  25.819  1.7608  52.914  1.9861 50.651  1.7382 2.262249       2.639258  
1 1 1 14 21 3  o 46.429  1.4804 21.486  1.3536  23.370  2.1421  20.233  1.7465  48.071  2.2280 44.788  1.9498 3.282951       2.960709  
1 1 1 14 21 4  o 65.286  1.2843 43.060  1.6761  43.119  2.4106  43.005  2.3320  65.319  1.8452 65.254  1.7869 0.6552124E-01  2.568619  
1 1 1 14 21 5  o 36.585  1.6001 13.888  1.1522  12.550  1.7376  14.937  1.5394  34.900  2.4894 38.271  2.0112 -3.370926      3.200298  
1 1 1 14 21 6  o 26.049  2.7716 7.8292  1.3618  8.4984  1.7861  6.9001  2.1044  28.010  3.1883 24.088  4.5345 3.921827       5.543217  
1 1 1 14 22 0  o 11.334  3.3250 2.0975  1.0099  2.8240  1.1055  -1.5631 2.4816  15.239  4.2002 7.4294  5.1557 -0.000000      0.000000  
1 1 1 14 22 1  o 116.024 1.3927 135.327 3.1036  137.240 5.1822  134.257 3.8754  116.529 2.2236 115.519 1.6774 1.009979       2.785305  
1 1 1 14 22 2  o 79.159  1.5276 63.196  2.2276  64.179  4.0401  62.766  2.6702  79.404  2.5440 78.913  1.6919 0.4912262      3.055211  
1 1 1 14 22 3  o 41.627  1.5871 17.702  1.2899  17.106  2.0399  18.099  1.6650  40.965  2.4898 42.288  1.9687 -1.322994      3.174107  
1 1 1 14 22 4  o 13.825  3.3028 1.8730  1.0832  2.8490  1.7304  1.2441  1.3890  15.895  4.9326 11.756  4.3934 4.139059       6.605556  
1 1 1 14 22 5  o 10.947  3.1371 0.6549  1.1559  -0.6663 1.7406  1.6973  1.5460  9.2250  4.2096 12.669  4.6525 -3.443789      6.274280  
1 1 1 14 22 6  o 14.758  3.5561 2.7728  1.2110  2.9239  2.1394  2.7015  1.4690  14.858  5.4713 14.658  4.5441 0.2000217      7.112271  
1 1 1 14 23 0  o 8.1549  3.6676 -0.2689 0.9942  -0.7842 1.1044  1.9325  2.2827  4.8872  3.3966 11.423  6.5015 -0.000000      0.000000  
1 1 1 14 23 1  o 12.108  3.1280 1.3090  0.9309  1.2968  1.7090  1.3141  1.1100  12.637  4.8336 11.579  3.9717 1.058295       6.256058  
1 1 1 14 23 2  o 39.608  2.0421 16.692  1.1814  15.303  2.8771  16.974  1.2956  38.193  3.7665 41.022  1.5792 -2.829132      4.084197  
1 1 1 14 23 3  f 28.398  2.1231 8.3571  1.2019  9.3618  1.7615  7.4819  1.6439  30.013  2.9346 26.783  3.0690 3.229498       4.246209  
1 1 1 14 23 4  o 13.325  3.2968 1.9734  1.0864  1.8585  1.5659  2.0799  1.5085  13.085  4.6942 13.566  4.6303 -0.4808836     6.593574  
1 1 1 14 23 5  o 17.539  3.3989 3.8666  1.2082  4.0119  1.9396  3.7744  1.5445  17.525  5.1792 17.554  4.4031 -0.2881050E-01 6.797863  
1 1 1 14 24 0  o 9.7723  3.8391 0.5692  1.0853  -0.3496 1.2746  2.9925  2.0699  5.8746  3.9502 13.670  6.5841 -0.000000      0.000000  
1 1 1 14 24 1  o 12.096  2.9130 1.5337  0.8910  0.3109  1.6106  2.0730  1.0696  10.461  4.4347 13.731  3.7782 -3.269963      5.825901  
1 1 1 14 24 2  o 16.231  2.9581 3.3284  1.0021  1.3523  1.9669  4.0211  1.1645  12.865  5.1160 19.598  2.9710 -6.733657      5.916121  
1 1 1 14 24 3  o 23.571  2.3164 5.9389  1.0874  6.7315  1.6078  5.2707  1.4763  25.043  3.2101 22.098  3.3404 2.945778       4.632799  
1 1 1 14 24 4  o 13.796  3.2165 2.2790  1.0330  2.0029  1.4420  2.5700  1.4806  13.079  4.5229 14.513  4.5747 -1.433064      6.433075  
1 1 1 14 25 0  o 8.1747  3.6204 0.4276  0.9957  0.0831  1.1327  1.5984  2.0884  6.1042  3.9727 10.245  6.0538 -0.000000      0.000000  
1 1 1 14 25 1  o 17.355  3.0238 3.4872  1.0305  3.7215  1.6130  3.3256  1.3395  17.713  4.5340 16.998  4.0020 0.7150326      6.047568  
1 1 1 14 25 2  o 19.703  2.8864 3.9081  0.9993  6.0588  1.9862  3.1792  1.1562  22.629  4.5486 16.776  3.5546 5.852779       5.772779  
1 1 1 14 25 3  o 10.529  2.9783 0.6073  1.0670  -0.9160 1.5820  1.8789  1.4453  8.3339  3.8850 12.724  4.5154 -4.389726      5.956672  
1 1 1 14 26 0  o 11.490  4.8574 2.0152  1.1217  2.0152  1.1217  2.0152  1.1217  11.490  4.8574 11.490  4.8574 -0.000000      0.000000  
1 1 1 14 26 1  o 13.267  2.6801 2.1751  0.7266  2.4032  0.8425  1.5129  1.4358  14.678  2.9737 11.857  4.4597 2.821214       5.360181  
1 1 1 14 26 2  o 11.515  3.2234 1.3422  1.0758  0.8047  1.9847  1.5659  1.2801  11.271  4.8546 11.760  4.2418 -0.4884949     6.446708  
1 1 1 15 1  0  o 137.761 3.1825 190.497 8.7582  190.497 8.7582  190.497 8.7582  137.761 3.1825 137.761 3.1825 -0.000000      0.000000  
1 1 1 15 1  1  o 104.891 1.5013 109.922 3.0323  109.096 3.7984  111.375 5.0350  104.375 1.8196 105.406 2.3884 -1.031029      3.002522  
1 1 1 15 1  2  o 107.115 1.2815 114.540 2.7413  108.028 3.7595  121.932 4.0057  103.874 1.8096 110.356 1.8149 -6.482002      2.562953  
1 1 1 15 1  3  o 79.880  1.0576 64.044  1.6836  66.733  2.3162  61.033  2.4513  81.665  1.4181 78.094  1.5695 3.570763       2.115267  
1 1 1 15 1  4  o 86.832  1.3497 74.735  2.2035  73.359  2.6792  77.611  3.8736  85.623  1.5646 88.042  2.1999 -2.418854      2.699476  
1 1 1 15 1  5  o 100.649 1.2217 101.465 2.4565  103.345 3.4128  99.445  3.5385  101.619 1.6792 99.679  1.7750 1.940193       2.443405  
1 1 1 15 1  6  o 57.768  0.9511 33.286  1.0889  34.247  1.6662  32.570  1.4386  58.490  1.4243 57.047  1.2609 1.443085       1.902259  
1 1 1 15 1  7  o 91.424  1.1218 84.221  2.0131  81.063  3.1338  86.440  2.6268  89.940  1.7422 92.908  1.4137 -2.968567      2.243549  
1 1 1 15 1  8  o 75.194  1.2470 56.157  1.8254  59.287  2.9765  54.269  2.3111  76.828  1.9371 73.560  1.5709 3.267700       2.494025  
1 1 1 15 1  9  o 48.798  1.4816 24.091  1.4439  25.220  2.1129  23.102  1.9776  49.860  2.1189 47.735  2.0715 2.124866       2.963201  
1 1 1 15 1  10 o 16.516  3.4487 3.3808  1.2604  2.4248  1.9299  4.0918  1.6643  14.479  5.2097 18.553  4.5204 -4.074207      6.897436  
1 1 1 15 2  0  o 126.410 2.8705 160.323 7.2488  160.323 7.2488  160.323 7.2488  126.410 2.8705 126.410 2.8705 -0.000000      0.000000  
1 1 1 15 2  1  o 109.489 1.5328 120.103 3.1992  120.075 3.9644  120.156 5.4169  109.503 1.8102 109.475 2.4740 0.2822113E-01  3.065532  
1 1 1 15 2  2  o 108.995 1.3134 119.168 2.8553  122.484 3.9302  115.461 4.1553  110.610 1.7766 107.381 1.9348 3.229347       2.626778  
1 1 1 15 2  3  o 36.678  0.9147 13.468  0.6683  13.364  0.9884  13.555  0.9070  36.547  1.3522 36.809  1.2321 -0.2615433     1.829328  
1 1 1 15 2  4  o 87.367  1.0848 76.456  1.8935  78.752  2.6433  74.037  2.7137  88.717  1.4897 86.018  1.5774 2.699593       2.169692  
1 1 1 15 2  5  o 180.534 2.0966 326.921 7.5623  331.211 10.499  322.295 10.902  181.777 2.8878 179.291 3.0404 2.486450       4.193221  
1 1 1 15 2  6  o 60.702  1.0184 36.887  1.2361  37.780  1.7519  36.003  1.7445  61.433  1.4258 59.970  1.4545 1.463573       2.036773  
1 1 1 15 2  7  f 73.280  1.3516 53.622  1.9696  51.967  2.6310  55.731  2.9706  72.007  1.8269 74.553  1.9922 -2.546341      2.703106  
1 1 1 15 2  8  o 11.295  3.3471 -0.5222 1.3533  1.5052  2.1095  -1.9402 1.7641  14.135  5.3807 8.4546  3.9826 5.680604       6.694256  
1 1 1 15 2  9  o 33.763  2.0296 11.701  1.3516  11.701  2.0897  11.700  1.7722  33.691  3.1013 33.835  2.6189 -0.1434631     4.059106  
1 1 1 15 2  10 o 11.278  3.3931 0.6495  1.3339  0.8775  1.7407  0.3251  2.0763  11.353  4.6993 11.203  4.8959 0.1499405      6.786223  
1 1 1 15 3  0  o 39.424  0.8668 15.588  0.6816  15.735  0.9819  15.452  0.9471  39.602  1.2423 39.247  1.2091 -0.000000      0.000000  
1 1 1 15 3  1  o 117.235 1.6320 138.310 3.6009  139.453 4.4118  136.030 6.2323  118.007 1.8693 116.463 2.6757 1.543839       3.263973  
1 1 1 15 3  2  o 204.196 2.3845 417.688 9.6971  409.234 13.068  428.049 14.466  201.933 3.2357 206.459 3.5034 -4.526047      4.768984  
1 1 1 15 3  3  o 74.672  0.9780 55.797  1.4604  55.544  2.0832  56.042  2.0478  74.505  1.3980 74.840  1.3681 -0.3343124     1.956071  
1 1 1 15 3  4  o 298.927 3.4433 898.479 20.529  895.219 27.990  902.273 30.201  298.403 4.6900 299.451 5.0428 -1.048553      6.886664  
1 1 1 15 3  5  o 196.473 2.3013 386.939 9.0334  380.689 12.453  393.879 13.124  194.811 3.1962 198.135 3.3118 -3.323746      4.602589  
1 1 1 15 3  6  o 30.785  1.5440 9.5262  0.9464  8.4829  1.3372  10.573  1.3396  29.088  2.2986 32.483  2.0621 -3.394968      3.088003  
1 1 1 15 3  7  o 70.167  1.5317 50.546  2.0679  44.712  3.3090  54.285  2.6489  66.733  2.4793 73.600  1.7995 -6.867126      3.063499  
1 1 1 15 3  8  o 92.791  1.2368 86.249  2.2673  87.720  3.5031  85.189  2.9743  93.443  1.8745 92.139  1.6141 1.303253       2.473632  
1 1 1 15 3  9  o 25.690  2.6497 6.7517  1.3423  7.7398  2.1256  6.0964  1.7311  27.172  3.9114 24.207  3.5756 2.964993       5.299464  
1 1 1 15 3  10 o 13.076  3.4521 1.8048  1.1744  1.9350  2.0079  1.7372  1.4479  13.534  5.2232 12.617  4.5152 0.9166718      6.904285  
1 1 1 15 4  0  o 39.983  0.9532 16.039  0.7597  16.219  1.1002  15.875  1.0502  40.196  1.3721 39.771  1.3236 -0.000000      0.000000  
1 1 1 15 4  1  o 124.607 1.7109 155.588 3.9873  155.536 4.8457  155.697 7.0167  124.624 1.9441 124.590 2.8159 0.3411865E-01  3.421836  
1 1 1 15 4  2  o 72.664  0.9298 52.799  1.3506  50.718  1.8870  54.985  1.9341  71.196  1.3252 74.132  1.3045 -2.935699      1.859524  
1 1 1 15 4  3  o 90.639  1.1384 82.210  2.0634  83.957  2.9364  80.505  2.9001  91.591  1.6030 89.688  1.6168 1.903160       2.276747  
1 1 1 15 4  4  o 156.192 1.7900 244.336 5.5826  244.411 7.6812  244.253 8.1276  156.224 2.4584 156.160 2.6023 0.6423950E-01  3.579920  
1 1 1 15 4  5  o 77.564  1.0617 60.075  1.6448  57.760  2.2550  62.707  2.4043  75.972  1.4841 79.157  1.5187 -3.185249      2.123447  
1 1 1 15 4  6  o 10.004  3.1201 -0.1794 1.0836  -2.4731 2.4985  0.3519  1.2025  10.332  4.8383 9.6763  3.9409 0.6555862      6.240169  
1 1 1 15 4  7  o 56.808  1.4699 32.698  1.6483  34.999  2.2115  29.823  2.4723  59.094  1.8712 54.521  2.2673 4.572628       2.939702  
1 1 1 15 4  8  o 82.388  1.3763 68.367  2.2597  69.554  3.0838  66.991  3.3206  83.183  1.8536 81.593  2.0348 1.590370       2.752542  
1 1 1 15 4  9  o 31.973  1.9147 10.305  1.1807  11.028  1.9750  9.9025  1.4728  32.747  3.0155 31.198  2.3604 1.548683       3.829470  
1 1 1 15 4  10 f 21.399  3.4052 5.5608  1.4194  5.4887  1.9252  5.6467  2.1009  21.384  4.6322 21.415  4.9924 -0.3178406E-01 6.810391  
1 1 1 15 5  0  o 162.509 2.5650 265.175 8.3216  263.927 11.983  266.338 11.565  162.126 3.6999 162.892 3.5537 -0.000000      0.000000  
1 1 1 15 5  1  o 79.635  1.1164 63.805  1.6752  64.479  2.0559  62.473  2.8897  80.276  1.2805 78.994  1.8291 1.282417       2.232749  
1 1 1 15 5  2  o 105.191 1.2266 110.575 2.5783  106.293 3.5581  115.309 3.7412  103.051 1.7264 107.332 1.7428 -4.280296      2.453118  
1 1 1 15 5  3  o 99.739  1.2106 99.754  2.4067  97.107  3.5251  102.064 3.2938  98.494  1.7895 100.985 1.6308 -2.491234      2.421145  
1 1 1 15 5  4  o 67.476  1.0206 45.420  1.3745  43.611  1.8716  47.537  2.0251  66.023  1.4174 68.930  1.4690 -2.906532      2.041280  
1 1 1 15 5  5  o 26.765  1.6324 7.2160  0.8644  5.9499  1.2131  8.5223  1.2322  24.363  2.4896 29.168  2.1122 -4.804777      3.264886  
1 1 1 15 5  6  o 120.716 1.5834 145.484 3.7954  141.642 5.0433  150.502 5.7636  118.898 2.1209 122.534 2.3518 -3.635147      3.166888  
1 1 1 15 5  7  o 29.902  3.0806 11.052  1.4735  13.750  1.7973  5.5195  2.5735  37.006  2.4284 22.798  5.6625 14.20732       6.161260  
1 1 1 15 5  8  o 28.157  3.1008 8.4577  1.6371  8.9323  2.0937  7.7110  2.6262  29.554  3.5422 26.759  5.0906 2.794319       6.201687  
1 1 1 15 5  9  o 11.967  3.6438 0.1446  1.5881  -0.3308 2.3360  0.5531  2.1654  11.599  5.1249 12.335  5.1812 -0.7356358     7.287656  
1 1 1 15 5  10 o 14.858  3.6397 2.6180  1.2826  3.1752  2.1281  2.3002  1.6072  15.800  5.4915 13.917  4.7785 1.883009       7.279492  
1 1 1 15 6  0  o 53.749  0.9622 28.986  1.0317  30.205  1.4486  27.731  1.4698  54.903  1.3209 52.596  1.3995 -0.000000      0.000000  
1 1 1 15 6  1  o 49.715  0.7386 23.934  0.6470  23.106  0.7479  26.398  1.2900  48.064  0.7781 51.366  1.2557 -3.302017      1.477191  
1 1 1 15 6  2  f 137.342 1.5783 188.939 4.3318  189.516 6.0119  188.316 6.2471  137.564 2.1851 137.119 2.2780 0.4449463      3.156576  
1 1 1 15 6  3  o 137.344 1.8631 188.601 4.2607  189.731 9.0315  188.277 4.8323  137.533 3.2834 137.154 1.7616 0.3791046      3.726124  
1 1 1 15 6  4  o 50.348  1.0559 25.372  1.0628  24.937  1.5156  25.793  1.4908  49.923  1.5179 50.774  1.4681 -0.8507614     2.111719  
1 1 1 15 6  5  o 72.073  1.3188 51.125  1.7958  49.380  2.1864  54.742  3.1479  70.233  1.5566 73.913  2.1294 -3.680382      2.637693  
1 1 1 15 6  6  o 52.484  1.3616 27.237  1.4196  24.406  1.8817  30.978  2.1629  49.359  1.9062 55.608  1.9448 -6.248451      2.723142  
1 1 1 15 6  7  o 58.577  1.5186 34.649  1.7387  35.427  2.2475  33.489  2.7439  59.427  1.8909 57.727  2.3767 1.700733       3.037147  
1 1 1 15 6  8  o 69.311  1.4287 48.629  1.9685  50.422  2.6719  46.501  2.9113  70.750  1.8883 67.872  2.1447 2.877541       2.857470  
1 1 1 15 6  9  o 26.177  2.8827 7.3735  1.4621  6.2978  2.0424  8.5043  2.0940  23.911  4.4371 28.442  3.6812 -4.531307      5.765338  
1 1 1 15 6  10 o 20.392  3.4785 5.2060  1.3740  5.3368  2.2341  5.1264  1.7426  20.134  5.4253 20.651  4.3550 -0.5168343     6.957030  
1 1 1 15 7  0  o 190.318 4.2296 363.742 16.082  363.742 16.082  363.742 16.082  190.318 4.2296 190.318 4.2296 -0.000000      0.000000  
1 1 1 15 7  1  o 116.677 1.1844 135.799 2.7035  134.112 3.4687  138.409 4.3150  115.767 1.4981 117.587 1.8348 -1.820007      2.368748  
1 1 1 15 7  2  o 60.222  0.8358 36.268  1.0063  36.811  1.4452  35.758  1.4021  60.658  1.1912 59.785  1.1726 0.8735237      1.671528  
1 1 1 15 7  3  o 65.010  1.1280 40.625  1.1629  45.055  2.6974  39.614  1.2888  67.089  2.0103 62.931  1.0240 4.158184       2.256088  
1 1 1 15 7  4  o 19.651  1.9225 4.2178  0.6724  3.0587  1.1044  4.9007  0.8477  17.175  3.3340 22.127  1.9155 -4.951572      3.845058  
1 1 1 15 7  5  o 220.204 3.1081 485.354 12.861  477.462 15.644  501.807 22.588  217.814 3.5913 222.594 5.0738 -4.780563      6.216156  
1 1 1 15 7  6  o 7.2745  2.5246 -3.3811 1.2055  -3.5653 1.5497  -3.0987 1.9183  6.4972  3.2145 8.0518  3.8939 -1.554638      5.049270  
1 1 1 15 7  7  o 55.679  1.4434 31.177  1.6056  32.739  2.2679  29.607  2.2736  57.086  1.9864 54.272  2.0946 2.813412       2.886711  
1 1 1 15 7  8  o 58.541  1.6441 34.815  1.8850  35.460  2.4439  33.868  2.9617  59.284  2.0612 57.798  2.5621 1.485733       3.288273  
1 1 1 15 7  9  o 27.279  2.5572 7.8273  1.3895  8.2429  2.0785  7.4914  1.8684  27.886  3.7269 26.672  3.5026 1.213236       5.114482  
1 1 1 15 7  10 o 11.363  3.4849 0.4614  1.4761  1.7580  2.2733  -0.4837 1.9409  13.059  5.3850 9.6664  4.4250 3.392498       6.969844  
1 1 1 15 8  0  o 167.489 3.5928 281.472 12.023  281.472 12.023  281.472 12.023  167.489 3.5928 167.489 3.5928 -0.000000      0.000000  
1 1 1 15 8  1  o 34.738  0.6212 12.018  0.4293  11.595  0.5740  12.555  0.6467  34.048  0.8429 35.428  0.9127 -1.380154      1.242443  
1 1 1 15 8  2  o 80.567  1.0467 64.794  1.6843  61.840  2.3109  68.141  2.4600  78.613  1.4698 82.521  1.4905 -3.907341      2.093317  
1 1 1 15 8  3  o 151.898 2.0690 236.172 5.4547  221.146 10.688  241.464 6.3429  148.482 3.5991 155.314 2.0420 -6.832535      4.138029  
1 1 1 15 8  4  o 57.705  1.0501 33.527  1.2012  31.547  1.7913  35.144  1.6192  56.145  1.5952 59.266  1.3660 -3.120705      2.100182  
1 1 1 15 8  5  o 111.349 1.6400 122.150 3.4597  117.770 4.2235  131.086 6.0318  108.414 1.9479 114.284 2.6390 -5.870132      3.279987  
1 1 1 15 8  6  o 73.593  1.2992 54.201  1.9045  53.217  2.5694  55.401  2.8372  72.861  1.7632 74.325  1.9087 -1.464020      2.598418  
1 1 1 15 8  7  o 71.958  1.3408 52.075  1.9131  52.584  2.5509  51.421  2.8920  72.381  1.7622 71.535  2.0214 0.8463440      2.681658  
1 1 1 15 8  8  o 117.814 1.5713 140.377 3.6986  146.498 5.2032  134.125 5.2583  120.446 2.1600 115.182 2.2826 5.264114       3.142598  
1 1 1 15 8  9  o 29.125  2.6287 9.1378  1.5078  7.6689  2.1817  10.481  2.0861  26.670  4.0902 31.579  3.3030 -4.909431      5.257330  
1 1 1 15 8  10 o 29.584  2.4714 9.8324  1.4588  8.9871  1.9993  10.795  2.1332  28.179  3.5475 30.989  3.4419 -2.810038      4.942822  
1 1 1 15 9  0  o 35.466  1.5678 12.656  1.1074  12.656  1.1074  12.656  1.1074  35.466  1.5678 35.466  1.5678 -0.000000      0.000000  
1 1 1 15 9  1  o 144.212 1.5368 207.528 4.3715  203.965 5.7037  212.600 6.8058  142.732 1.9980 145.691 2.3357 -2.958664      3.073699  
1 1 1 15 9  2  o 180.723 2.5737 331.329 8.9039  340.912 11.176  314.679 14.732  184.430 3.0300 177.016 4.1612 7.414398       5.147411  
1 1 1 15 9  3  o 39.081  1.8777 16.639  0.9032  13.653  2.6342  17.037  0.9615  36.892  3.5701 41.269  1.1649 -4.377289      3.755336  
1 1 1 15 9  4  o 42.670  1.2753 18.210  1.0876  17.301  1.5123  19.184  1.5651  41.568  1.8191 43.772  1.7878 -2.204601      2.550565  
1 1 1 15 9  5  o 119.009 1.7774 142.098 3.9804  142.204 4.8667  141.884 6.9175  119.135 2.0425 118.883 2.9094 0.2520599      3.554777  
1 1 1 15 9  6  o 82.403  1.6735 67.004  2.5841  64.942  3.1239  71.473  4.5990  80.481  1.9407 84.324  2.7270 -3.842667      3.347079  
1 1 1 15 9  7  o 66.150  1.4181 43.691  1.8668  37.999  2.5431  50.342  2.7489  61.497  2.0677 70.803  1.9413 -9.306339      2.836174  
1 1 1 15 9  8  o 39.005  1.9907 15.154  1.5273  13.669  1.9566  17.469  2.4436  36.654  2.6689 41.357  2.9543 -4.702652      3.981317  
1 1 1 15 9  9  o 47.044  1.6005 22.739  1.5042  23.476  2.1894  22.080  2.0702  47.747  2.2927 46.340  2.2337 1.407047       3.200941  
1 1 1 15 9  10 o 11.054  3.4555 0.5343  1.4759  0.3091  2.4123  0.6691  1.8658  11.275  5.0787 10.834  4.6870 0.4418211      6.910935  
1 1 1 15 10 0  o 67.236  1.2993 45.313  1.7411  45.552  2.5444  45.102  2.3875  67.398  1.8909 67.074  1.7826 -0.000000      0.000000  
1 1 1 15 10 1  o 114.337 1.2426 130.495 2.7996  128.916 3.6482  132.756 4.3663  113.505 1.6071 115.169 1.8956 -1.663750      2.485139  
1 1 1 15 10 2  o 103.758 1.5407 108.064 3.0952  108.933 3.9225  106.632 5.0387  104.327 1.8799 103.189 2.4415 1.137672       3.081392  
1 1 1 15 10 3  o 52.371  1.3465 27.397  1.0951  27.546  2.5495  27.363  1.2126  52.441  2.4308 52.300  1.1593 0.1412926      2.693089  
1 1 1 15 10 4  o 99.417  1.2659 98.973  2.5155  99.437  3.6272  98.543  3.4916  99.639  1.8202 99.195  1.7599 0.4439468      2.531875  
1 1 1 15 10 5  o 132.061 1.9409 172.972 4.8149  169.223 5.8461  180.878 8.4896  129.936 2.2496 134.186 3.1634 -4.250046      3.881704  
1 1 1 15 10 6  f 62.605  1.3954 39.368  1.7437  41.588  2.4432  37.063  2.4895  64.413  1.8965 60.796  2.0474 3.617107       2.790807  
1 1 1 15 10 7  o 20.776  3.2586 4.5471  1.3234  3.5655  1.7931  5.7216  1.9613  18.277  4.8313 23.275  4.3742 -4.998569      6.517295  
1 1 1 15 10 8  f 47.018  1.8171 22.681  1.6970  23.701  2.3039  21.471  2.5091  48.246  2.3877 45.791  2.7397 2.455078       3.634137  
1 1 1 15 10 9  o 14.020  3.8798 1.9955  1.5922  1.4344  2.4380  2.4127  2.1025  13.396  5.5543 14.644  5.4186 -1.248113      7.759583  
1 1 1 15 11 0  o 131.810 2.2079 173.804 5.7873  178.592 8.6511  169.925 7.7860  133.437 3.2459 130.183 2.9939 -0.000000      0.000000  
1 1 1 15 11 1  o 117.637 1.2413 138.832 2.8982  141.466 3.8880  135.538 4.3480  118.901 1.6349 116.372 1.8681 2.529137       2.482530  
1 1 1 15 11 2  o 155.018 1.6856 241.503 5.1559  246.097 6.7958  235.271 7.9144  156.781 2.1673 153.255 2.5821 3.525986       3.371129  
1 1 1 15 11 3  o 238.344 3.2136 577.242 13.660  562.043 25.899  583.099 16.078  235.724 5.4935 240.965 3.3362 -5.240463      6.427176  
1 1 1 15 11 4  o 56.682  0.9858 32.066  1.0942  32.626  1.7410  31.701  1.4067  57.084  1.5249 56.280  1.2497 0.8036385      1.971617  
1 1 1 15 11 5  o 10.668  3.5133 -2.6907 1.6309  -3.6107 1.9385  -0.4617 3.0172  7.7583  3.7883 13.577  5.9180 -5.819083      7.026682  
1 1 1 15 11 6  o 76.332  1.3543 58.572  2.0642  55.324  2.9400  61.730  2.8989  74.232  1.9803 78.432  1.8480 -4.199928      2.708641  
1 1 1 15 11 7  o 43.925  1.6960 19.567  1.4851  18.022  2.1214  21.052  2.0796  42.196  2.5137 45.654  2.2775 -3.458096      3.392051  
1 1 1 15 11 8  o 33.937  2.2516 11.899  1.5256  11.214  2.1703  12.569  2.1450  32.932  3.2950 34.942  3.0694 -2.009338      4.503116  
1 1 1 15 11 9  f 17.722  3.7911 4.0286  1.4829  4.5441  1.9162  3.2592  2.3412  19.271  4.9470 16.174  5.7461 3.097359       7.582259  
1 1 1 15 12 0  o 22.432  2.2039 5.2342  0.9256  4.2756  1.2409  6.4366  1.3898  19.988  3.3559 24.877  2.8577 -0.000000      0.000000  
1 1 1 15 12 1  o 32.013  0.9860 10.270  0.6302  9.8874  0.9074  10.627  0.8759  31.436  1.4433 32.591  1.3437 -1.155661      1.971975  
1 1 1 15 12 2  o 120.766 1.3002 145.368 3.0982  142.225 4.0421  149.845 4.8237  119.200 1.6955 122.331 1.9716 -3.131042      2.600358  
1 1 1 15 12 3  o 143.665 2.1678 209.178 5.9324  201.174 9.9546  213.587 7.3876  141.410 3.5198 145.919 2.5314 -4.508530      4.335522  
1 1 1 15 12 4  f 64.736  1.1313 42.787  1.3721  39.513  2.3556  44.468  1.6881  62.811  1.8751 66.661  1.2662 -3.849632      2.262568  
1 1 1 15 12 5  o 79.793  1.2364 63.809  1.9731  63.992  2.8015  63.629  2.7795  79.906  1.7530 79.680  1.7442 0.2257385      2.472882  
1 1 1 15 12 6  o 67.416  1.6175 46.101  2.0680  46.931  2.5608  44.544  3.5065  68.364  1.8729 66.468  2.6377 1.896278       3.235047  
1 1 1 15 12 7  o 22.595  3.2609 5.7979  1.4478  3.0238  2.1350  8.1598  1.9700  16.983  5.5080 28.206  3.4922 -11.22332      6.521755  
1 1 1 15 12 8  o 13.787  3.6170 1.6040  1.4464  -0.1556 2.2254  2.8910  1.9032  11.434  5.0321 16.141  5.1969 -4.707555      7.233926  
1 1 1 15 12 9  o 11.141  3.4279 0.4226  1.4216  0.9489  2.1621  0.0218  1.8868  12.008  5.1160 10.273  4.5639 1.734471       6.855828  
1 1 1 15 13 0  o 176.672 2.5641 314.457 8.8633  319.513 11.479  306.992 13.947  178.506 3.2177 174.839 3.9931 -0.000000      0.000000  
1 1 1 15 13 1  o 39.919  0.8734 15.980  0.6942  16.367  0.9455  15.528  1.0226  40.446  1.1689 39.393  1.2980 1.053043       1.746731  
1 1 1 15 13 2  o 98.114  1.0144 96.425  1.9873  95.038  2.8821  97.682  2.7439  97.438  1.4789 98.790  1.3887 -1.351746      2.028741  
1 1 1 15 13 3  o 14.776  3.4423 1.1755  1.2051  4.0936  2.2444  -0.0065 1.4284  19.782  5.4853 9.7698  4.1602 10.01211       6.884521  
1 1 1 15 13 4  o 84.715  1.1116 71.511  1.8185  73.268  3.0072  70.498  2.2832  85.516  1.7583 83.915  1.3604 1.600037       2.223121  
1 1 1 15 13 5  o 78.604  1.2366 61.936  1.9431  62.928  2.7196  60.902  2.7771  79.250  1.7158 77.958  1.7812 1.291756       2.473205  
1 1 1 15 13 6  o 57.946  1.7992 35.554  1.9550  40.100  2.4787  28.071  3.1801  63.185  1.9615 52.706  3.0168 10.47879       3.598436  
1 1 1 15 13 7  o 43.955  1.6686 19.573  1.4649  19.617  2.0206  19.524  2.1267  44.022  2.2949 43.888  2.4229 0.1344414      3.337269  
1 1 1 15 13 8  f 17.174  3.8762 3.3685  1.5167  4.0989  2.2000  2.7070  2.0937  18.664  5.5159 15.684  5.4474 2.979926       7.752326  
1 1 1 15 13 9  o 8.8348  2.9530 -1.2715 1.3481  -1.5250 2.1823  -1.1151 1.7143  9.2269  4.3786 8.4426  3.9633 0.7842722      5.905903  
1 1 1 15 14 0  o 133.639 1.9686 179.103 5.1282  178.916 6.5664  179.394 8.2107  133.596 2.4594 133.682 3.0746 -0.000000      0.000000  
1 1 1 15 14 1  o 98.703  1.2206 97.596  2.3872  97.356  3.6291  97.778  3.1695  98.586  1.8405 98.820  1.6037 -0.2332916     2.441185  
1 1 1 15 14 2  o 127.868 1.2579 163.815 3.2141  162.667 4.6356  164.878 4.4604  127.431 1.8189 128.304 1.7382 -0.8727875     2.515893  
1 1 1 15 14 3  o 143.182 2.0394 212.259 5.1161  192.165 9.7880  219.812 6.0011  138.239 3.5403 148.126 2.0257 -9.886810      4.078827  
1 1 1 15 14 4  o 36.534  1.3486 12.460  0.8942  15.605  1.7414  11.334  1.0420  39.432  2.2081 33.636  1.5489 5.796082       2.697247  
1 1 1 15 14 5  o 38.556  1.7867 14.951  1.3758  16.116  1.9886  13.881  1.9055  39.998  2.4858 37.113  2.5672 2.885014       3.573459  
1 1 1 15 14 6  o 58.435  1.8102 35.648  2.0343  39.735  2.6432  29.708  3.1863  62.786  2.1049 54.084  2.9457 8.701668       3.620462  
1 1 1 15 14 7  o 15.401  3.6773 2.2140  1.4044  3.8050  2.1327  0.9959  1.8662  18.413  5.4274 12.390  4.9633 6.023584       7.354661  
1 1 1 15 14 8  f 17.909  3.9369 3.9549  1.5506  4.1734  2.3277  3.7807  2.0790  18.258  5.7321 17.559  5.3982 0.6984100      7.873894  
1 1 1 15 14 9  o 14.823  3.4757 2.9065  1.2638  1.8515  1.9680  3.6470  1.6487  12.812  5.1104 16.834  4.7123 -4.022562      6.951368  
1 1 1 15 15 0  o 118.302 1.7690 140.740 4.0693  142.030 5.2027  138.706 6.5310  119.044 2.1868 117.560 2.7812 -0.000000      0.000000  
1 1 1 15 15 1  o 26.102  1.6969 6.8633  0.8623  6.6922  1.3794  6.9730  1.1048  25.825  2.6707 26.379  2.0941 -0.5536175     3.393826  
1 1 1 15 15 2  o 78.349  0.8982 61.585  1.4035  56.904  1.9999  66.128  1.9700  75.405  1.3261 81.293  1.2117 -5.887749      1.796314  
1 1 1 15 15 3  o 59.131  1.4335 35.512  1.2616  34.425  3.0695  35.733  1.3839  58.516  2.6228 59.746  1.1581 -1.229950      2.867097  
1 1 1 15 15 4  o 26.381  2.0515 7.0747  0.8290  6.8801  1.9454  7.1179  0.9164  26.108  3.7255 26.653  1.7191 -0.5443630     4.103024  
1 1 1 15 15 5  o 106.127 1.2612 111.475 2.6056  119.660 4.2631  106.594 3.2920  109.157 1.9528 103.097 1.5965 6.059296       2.522342  
1 1 1 15 15 6  o 34.014  2.4679 11.845  1.5758  11.807  1.9227  11.924  2.7502  34.077  2.8211 33.951  4.0502 0.1260300      4.935875  
1 1 1 15 15 7  o 11.035  3.3383 -0.1922 1.4062  -1.9006 2.1124  1.1672  1.8843  9.3785  4.4020 12.691  5.0199 -3.312555      6.676609  
1 1 1 15 15 8  o 10.525  3.2517 -0.1671 1.2960  1.2834  2.0701  -1.1019 1.6619  12.547  5.1504 8.5031  3.9709 4.044268       6.503447  
1 1 1 15 16 0  o 99.835  1.6951 104.123 3.2080  116.496 4.1058  84.728  5.1403  107.836 1.9050 91.834  2.8044 -0.000000      0.000000  
1 1 1 15 16 1  o 85.560  1.1091 73.265  1.8882  73.687  2.8203  72.922  2.5420  85.778  1.6439 85.343  1.4893 0.4352112      2.218233  
1 1 1 15 16 2  o 67.326  0.8505 45.365  1.1447  45.812  1.6475  44.949  1.5915  67.645  1.2178 67.007  1.1876 0.6380539      1.700960  
1 1 1 15 16 3  o 60.227  1.3566 37.328  1.3033  34.756  2.8711  37.995  1.4627  58.841  2.4397 61.612  1.1870 -2.771263      2.713185  
1 1 1 15 16 4  o 49.177  1.4519 23.919  1.4148  27.241  2.1910  21.544  1.8528  52.052  2.1047 46.303  2.0008 5.748989       2.903898  
1 1 1 15 16 5  o 28.425  2.3819 8.5102  1.3054  6.6255  1.9709  9.9828  1.7422  25.443  3.8732 31.407  2.7736 -5.963858      4.763880  
1 1 1 15 16 6  f 33.006  2.3169 11.325  1.4844  11.778  1.9084  10.629  2.3617  33.972  2.8089 32.040  3.6854 1.931610       4.633809  
1 1 1 15 16 7  o 21.470  3.2952 4.7374  1.4082  7.8818  2.3131  2.8856  1.7751  26.962  4.2894 15.977  5.0035 10.98500       6.590442  
1 1 1 15 16 8  o 11.137  3.3944 0.6469  1.3662  0.5686  2.0759  0.7067  1.8145  11.275  4.9116 11.000  4.6866 0.2747908      6.788790  
1 1 1 15 17 0  o 5.6499  2.7952 -1.3040 1.0014  -1.8215 1.2563  -0.4021 1.6585  4.4276  3.1932 6.8723  4.5887 -0.000000      0.000000  
1 1 1 15 17 1  o 9.1403  2.6188 0.3420  0.7392  0.2430  0.9847  0.4698  1.1189  8.6461  3.5511 9.6345  3.8500 -0.9884481     5.237668  
1 1 1 15 17 2  o 90.612  1.0128 82.196  1.8353  83.593  2.6173  80.845  2.5743  91.369  1.4323 89.855  1.4325 1.514221       2.025695  
1 1 1 15 17 3  o 54.872  1.6559 29.750  1.6460  31.567  3.1081  29.041  1.9404  55.950  2.7776 53.794  1.8035 2.155148       3.311770  
1 1 1 15 17 4  o 62.497  1.2862 39.134  1.6038  40.180  2.3640  38.243  2.1829  63.262  1.8685 61.731  1.7681 1.530586       2.572404  
1 1 1 15 17 5  o 11.081  3.2327 0.4830  1.1520  0.2363  1.8035  0.6530  1.4972  11.141  4.7063 11.022  4.4330 0.1191378      6.465394  
1 1 1 15 17 6  o 14.315  3.8032 1.8210  1.4652  1.7338  1.9414  1.9364  2.2333  13.909  5.1948 14.721  5.5561 -0.8121777     7.606324  
1 1 1 15 17 7  o 13.937  3.7770 2.0000  1.4631  1.9940  1.9287  2.0082  2.2454  13.769  5.1709 14.104  5.5068 -0.3347139     7.554008  
1 1 1 15 17 8  o 14.105  3.4930 2.5538  1.2325  2.0541  1.9283  2.8990  1.6026  13.177  5.1118 15.033  4.7618 -1.855825      6.986076  
1 1 1 15 18 0  o 4.4924  2.3115 -2.4570 1.0068  -2.4882 1.3312  -2.4154 1.5390  4.2038  3.0664 4.7810  3.4596 -0.000000      0.000000  
1 1 1 15 18 1  o 22.684  1.6445 5.1704  0.7450  4.8339  1.0505  5.5108  1.0566  21.938  2.3942 23.429  2.2549 -1.491320      3.288905  
1 1 1 15 18 2  o 99.142  1.2261 98.362  2.3263  99.590  3.9166  97.693  2.8916  99.568  1.9668 98.715  1.4646 0.8529892      2.452244  
1 1 1 15 18 3  o 67.646  1.5604 47.740  2.0076  39.601  3.2261  52.884  2.5647  62.698  2.5728 72.595  1.7664 -9.897469      3.120793  
1 1 1 15 18 4  o 31.970  1.9548 10.377  1.2453  10.410  1.6918  10.337  1.8396  32.046  2.6397 31.893  2.8840 0.1530800      3.909639  
1 1 1 15 18 5  o 13.795  3.2785 1.8839  1.1454  0.5901  1.8019  2.7611  1.4837  11.636  4.7956 15.954  4.4717 -4.317775      6.556941  
1 1 1 15 18 6  o 37.134  2.2505 14.366  1.5443  14.324  1.8608  14.458  2.7681  37.350  2.4911 36.919  3.7489 0.4307594      4.501069  
1 1 1 15 18 7  o 31.823  2.0651 10.791  1.2888  10.824  2.0268  10.769  1.6698  31.665  3.2004 31.981  2.6107 -0.3158684     4.130199  
1 1 1 15 19 0  o 32.712  1.6001 10.938  1.0093  11.123  1.2960  10.653  1.6089  33.138  1.9699 32.286  2.5220 -0.000000      0.000000  
1 1 1 15 19 1  o 56.672  0.8369 32.113  0.9471  33.119  1.3864  31.233  1.2968  57.501  1.2056 55.843  1.1612 1.658154       1.673824  
1 1 1 15 19 2  o 62.953  1.0366 39.873  1.2494  40.240  1.5601  39.218  2.0865  63.381  1.2307 62.526  1.6685 0.8543396      2.073301  
1 1 1 15 19 3  o 43.513  1.8178 16.476  1.4528  26.904  2.8273  12.735  1.6935  51.521  2.7439 35.505  2.3850 16.01603       3.635501  
1 1 1 15 19 4  o 26.091  2.2215 6.9791  1.1538  6.3106  1.6487  7.6207  1.6152  24.831  3.3200 27.352  2.9525 -2.521770      4.442952  
1 1 1 15 19 5  o 29.437  2.1908 8.9732  1.2258  8.7690  2.0695  9.0836  1.5214  29.039  3.5633 29.836  2.5496 -0.7971878     4.381564  
1 1 1 15 19 6  o 15.181  3.4586 2.6628  1.2161  2.0681  1.7665  3.1987  1.6768  13.862  4.9845 16.500  4.7962 -2.638308      6.917262  
1 1 1 15 19 7  o 28.843  2.0444 8.8168  1.1559  10.034  1.8670  8.0602  1.4720  30.268  3.0842 27.419  2.6844 2.849270       4.088735  
1 1 1 15 20 0  o 48.539  1.2749 23.356  1.1898  22.437  1.4833  25.013  1.9924  47.251  1.5734 49.826  2.0064 -0.000000      0.000000  
1 1 1 15 20 1  o 88.547  0.9707 78.721  1.7149  77.079  2.4977  80.186  2.3588  87.663  1.4246 89.432  1.3188 -1.768227      1.941309  
1 1 1 15 20 2  f 72.583  1.0416 52.627  1.4565  51.863  1.8228  53.976  2.4224  71.900  1.2676 73.267  1.6531 -1.367058      2.083153  
1 1 1 15 20 3  o 29.534  2.8452 9.6276  1.3854  8.1217  2.6807  10.176  1.6183  27.384  5.0851 31.684  2.5539 -4.299330      5.690366  
1 1 1 15 20 4  o 12.702  3.3178 1.4431  1.1184  1.2833  1.6026  1.5948  1.5615  12.399  4.6986 13.006  4.6855 -0.6073503     6.635572  
1 1 1 15 20 5  o 18.266  3.1658 3.7826  1.1512  3.3631  1.6531  4.1775  1.6040  17.200  4.6813 19.332  4.2631 -2.132395      6.331513  
1 1 1 15 20 6  o 33.365  1.9802 11.342  1.2685  13.463  2.1821  10.259  1.5590  35.433  3.0792 31.298  2.4905 4.134609       3.960310  
1 1 1 15 21 0  o 20.486  3.1216 4.6894  1.0117  4.6368  1.1957  4.8220  1.8985  21.202  2.8537 19.771  5.5528 -0.000000      0.000000  
1 1 1 15 21 1  o 43.255  0.9115 18.833  0.7858  17.216  1.1201  20.402  1.1028  41.412  1.3523 45.098  1.2227 -3.685219      1.823084  
1 1 1 15 21 2  o 10.929  3.1841 0.4511  1.1163  0.6826  1.7069  0.2781  1.4757  11.602  4.7056 10.256  4.2910 1.345960       6.368270  
1 1 1 15 21 3  o 30.109  2.5933 9.4762  1.3656  9.4111  2.6657  9.4993  1.5901  29.729  4.4833 30.488  2.6077 -0.7595482     5.186563  
1 1 1 15 21 4  o 22.238  2.5749 5.3001  1.1144  4.8872  1.6002  5.6888  1.5527  21.156  3.9291 23.321  3.3291 -2.164963      5.149819  
1 1 1 15 21 5  o 19.986  3.0713 4.6482  1.1910  4.8046  1.6313  4.4696  1.7429  20.488  4.1260 19.484  4.5506 1.004633       6.142643  
1 1 1 15 21 6  o 10.957  3.1990 0.7773  1.1723  1.7467  1.7289  -0.0478 1.5950  12.545  4.8457 9.3692  4.1777 3.176069       6.397970  
1 1 1 15 22 0  o 59.140  1.4072 35.236  1.4548  35.169  1.6907  35.428  2.8550  59.162  1.4307 59.118  2.4235 -0.000000      0.000000  
1 1 1 15 22 1  o 44.195  1.2858 20.145  1.0552  18.598  1.8395  20.904  1.2883  42.813  2.1483 45.577  1.4133 -2.763638      2.571509  
1 1 1 15 22 2  o 37.130  1.6603 13.893  1.2265  15.346  1.8538  12.761  1.6356  38.830  2.3870 35.429  2.3083 3.401108       3.320530  
1 1 1 15 22 3  o 25.231  3.2484 7.5635  1.3974  5.8181  2.6026  8.2706  1.6564  22.205  5.7982 28.258  2.9308 -6.053341      6.496801  
1 1 1 15 22 4  o 23.212  2.4381 5.8378  1.0938  6.9100  1.5775  4.8451  1.5178  25.553  3.0868 20.870  3.7749 4.682646       4.876253  
1 1 1 15 22 5  o 14.605  3.2858 2.6020  1.0815  2.3103  1.7208  2.7924  1.3903  13.956  4.9294 15.254  4.3460 -1.297297      6.571699  
1 1 1 15 23 0  o 66.339  1.3951 44.063  1.6481  43.611  1.9311  45.276  3.1626  65.860  1.4677 66.819  2.3731 -0.000000      0.000000  
1 1 1 15 23 1  o 13.813  2.6042 2.1230  0.7342  2.3914  0.9529  1.7306  1.1520  14.874  3.2907 12.752  4.0371 2.121531       5.208348  
1 1 1 15 23 2  o 24.716  2.3139 6.5451  1.0525  6.0101  1.8505  6.8010  1.2797  23.711  3.9022 25.721  2.4877 -2.009451      4.627728  
1 1 1 15 23 3  o 16.117  3.7767 2.6507  1.2726  4.3609  2.5466  2.0814  1.4692  18.588  6.0142 13.645  4.5697 4.943008       7.553323  
1 1 1 15 23 4  o 37.930  1.5026 14.921  1.1371  14.560  1.6542  15.245  1.5656  37.442  2.2090 38.418  2.0376 -0.9764938     3.005253  
1 1 1 15 23 5  o 10.239  3.1421 0.4627  1.1932  0.3644  1.7053  0.5570  1.6702  10.135  4.4331 10.343  4.4540 -0.2072983     6.284117  
1 1 1 15 24 0  o 30.672  2.1706 9.9309  1.0073  9.9357  1.1188  9.9104  2.3137  31.225  1.8042 30.119  3.9485 -0.000000      0.000000  
1 1 1 15 24 1  o 9.0394  2.5747 0.5116  0.7157  0.6990  0.9184  0.2218  1.1421  9.2519  3.5420 8.8268  3.7378 0.4250879      5.149401  
1 1 1 15 24 2  o 22.654  2.3611 5.3843  1.0218  6.0671  1.7594  5.0368  1.2552  23.494  3.7444 21.813  2.8772 1.680880       4.722133  
1 1 1 15 24 3  o 11.515  3.4164 0.9459  1.2595  -0.1116 2.5435  1.2895  1.4497  11.487  5.1924 11.543  4.4416 -0.5595303E-01 6.832896  
1 1 1 15 24 4  o 9.2387  2.8557 -0.2308 1.0677  1.1040  1.5362  -1.4780 1.4850  11.046  4.4707 7.4316  3.5543 3.614135       5.711390  
1 1 1 15 25 0  o 27.224  2.3501 7.9571  0.9697  7.9547  1.0890  7.9664  2.1307  27.788  1.9797 26.661  4.2628 -0.000000      0.000000  
1 1 1 15 25 1  o 51.525  0.8635 26.590  0.8827  24.786  1.1631  29.041  1.3557  49.509  1.1746 53.542  1.2660 -4.032635      1.726981  
1 1 1 15 25 2  o 39.169  1.8983 16.030  1.1935  16.950  2.6547  15.797  1.3361  39.120  3.3931 39.218  1.7035 -0.9802628E-01 3.796667  
1 1 1 15 25 3  o 13.896  3.2684 2.3307  1.0755  3.1572  1.6227  1.6833  1.4362  15.663  4.7599 12.128  4.4803 3.535159       6.536791  
1 1 1 15 26 0  o 6.8886  3.2441 0.1202  0.9808  0.1557  1.1073  -0.0088 2.1128  6.0735  3.9427 7.7038  5.1528 -0.000000      0.000000  
1 1 1 15 26 1  o 28.321  1.6510 8.4683  0.9341  8.8359  1.3611  8.1409  1.2844  28.887  2.3558 27.755  2.3139 1.132000       3.302074  
1 1 1 16 1  0  o 24.486  2.5846 6.2007  1.2407  6.2007  1.2407  6.2007  1.2407  24.486  2.5846 24.486  2.5846 -0.000000      0.000000  
1 1 1 16 1  1  o 150.834 2.0187 228.130 6.0894  226.981 8.6396  229.264 8.5839  150.454 2.8712 151.214 2.8383 -0.7596741     4.037306  
1 1 1 16 1  2  o 102.132 1.3086 104.171 2.6469  102.699 3.4950  106.152 4.0533  101.295 1.7251 102.969 1.9682 -1.674889      2.617248  
1 1 1 16 1  3  f 110.796 1.7448 123.271 3.4714  123.644 4.0942  122.315 6.5476  111.140 1.8419 110.452 2.9640 0.6872253      3.489678  
1 1 1 16 1  4  o 125.133 1.4638 156.790 3.6585  157.634 5.0523  155.859 5.3047  125.491 2.0130 124.775 2.1257 0.7157745      2.927620  
1 1 1 16 1  5  o 155.169 1.7955 241.628 5.5674  247.977 7.7859  234.984 7.9640  157.267 2.4754 153.070 2.6014 4.196213       3.590945  
1 1 1 16 1  6  o 120.737 1.3337 147.049 3.1590  140.378 4.9148  151.745 4.1236  118.366 2.0761 123.107 1.6748 -4.740547      2.667410  
1 1 1 16 1  7  o 64.586  1.1118 41.330  1.4204  44.834  2.2101  38.863  1.8541  66.886  1.6521 62.286  1.4884 4.600224       2.223695  
1 1 1 16 1  8  o 14.257  3.3946 1.8963  1.2702  0.1288  1.9839  3.1243  1.6536  11.483  4.8967 17.030  4.7027 -5.547434      6.789203  
1 1 1 16 1  9  o 12.282  3.4403 0.8023  1.2630  1.9850  2.0110  0.0320  1.6230  14.408  5.3047 10.155  4.3822 4.252218       6.880650  
1 1 1 16 1  10 o 15.227  3.5020 2.9064  1.2784  1.9080  1.8930  3.7434  1.7333  13.163  5.0733 17.292  4.8288 -4.129468      7.003980  
1 1 1 16 2  0  o 18.603  4.5124 4.0232  1.4538  4.0232  1.4538  4.0232  1.4538  18.603  4.5124 18.603  4.5124 -0.000000      0.000000  
1 1 1 16 2  1  o 81.798  1.0650 66.795  1.7378  64.817  2.3610  69.134  2.5672  80.481  1.4668 83.115  1.5444 -2.633507      2.129919  
1 1 1 16 2  2  o 92.245  1.1596 84.983  2.1340  82.796  2.9017  87.559  3.1492  90.957  1.5951 93.532  1.6835 -2.575317      2.319152  
1 1 1 16 2  3  o 114.257 1.4290 131.116 3.2475  135.188 4.4087  126.285 4.8016  116.211 1.8969 112.303 2.1378 3.907425       2.858003  
1 1 1 16 2  4  o 148.516 1.7017 220.906 5.0483  221.421 6.9707  220.338 7.3209  148.703 2.3438 148.328 2.4678 0.3746643      3.403482  
1 1 1 16 2  5  o 58.956  0.9730 34.738  1.1464  33.347  1.5865  36.259  1.6586  57.723  1.3742 60.190  1.3778 -2.467480      1.945942  
1 1 1 16 2  6  o 78.846  1.1354 62.080  1.7880  58.259  2.4604  66.356  2.6029  76.281  1.6127 81.410  1.5986 -5.128822      2.270767  
1 1 1 16 2  7  o 75.271  1.0784 56.419  1.5957  58.635  2.5206  54.937  2.0613  76.484  1.6478 74.058  1.3917 2.426491       2.156852  
1 1 1 16 2  8  o 27.814  2.4960 7.6747  1.3552  9.1277  2.2311  6.8252  1.7059  29.789  3.7448 25.840  3.3009 3.949469       4.991945  
1 1 1 16 2  9  o 27.132  2.5087 7.9552  1.3040  6.5864  2.0447  8.8937  1.6930  24.893  4.1070 29.371  2.8822 -4.478003      5.017396  
1 1 1 16 2  10 o 21.641  2.9092 5.4773  1.2275  4.5173  1.7134  6.4892  1.7592  19.232  4.5251 24.050  3.6574 -4.818762      5.818342  
1 1 1 16 3  0  o 99.211  1.7037 98.878  3.3465  100.126 4.4636  97.276  5.0570  99.948  2.2355 98.475  2.5715 -0.000000      0.000000  
1 1 1 16 3  1  o 44.808  0.8491 20.157  0.7573  20.968  1.0354  19.223  1.1106  45.782  1.1308 43.834  1.2669 1.948208       1.698105  
1 1 1 16 3  2  o 62.737  0.8688 39.335  1.0892  40.400  1.5794  38.369  1.5042  63.545  1.2427 61.928  1.2145 1.617165       1.737620  
1 1 1 16 3  3  o 119.217 1.7222 140.261 3.9702  150.384 6.6097  134.548 4.9658  122.511 2.6976 115.923 2.1419 6.587692       3.444493  
1 1 1 16 3  4  o 100.328 1.2340 100.656 2.4715  99.523  3.3844  101.950 3.6177  99.726  1.6969 100.930 1.7922 -1.204224      2.468053  
1 1 1 16 3  5  o 72.096  1.3077 51.164  1.7202  49.921  2.0375  54.248  3.2100  70.621  1.4426 73.572  2.1815 -2.951584      2.615326  
1 1 1 16 3  6  o 32.940  1.5093 10.883  0.9886  12.468  1.4201  9.3925  1.3769  35.272  2.0131 30.607  2.2494 4.665422       3.018671  
1 1 1 16 3  7  o 53.102  1.5231 28.347  1.6161  28.989  2.2549  27.670  2.3173  53.726  2.0986 52.477  2.2080 1.249199       3.046152  
1 1 1 16 3  8  o 22.556  3.0122 5.2774  1.3124  7.7318  1.9897  3.3873  1.7460  27.431  3.6266 17.681  4.8105 9.750565       6.024355  
1 1 1 16 3  9  o 13.022  3.4464 1.4161  1.2995  -0.0606 2.0446  2.4167  1.6831  11.110  4.8569 14.934  4.8910 -3.823953      6.892866  
1 1 1 16 3  10 o 17.490  3.6501 3.7140  1.5170  1.5629  2.0283  6.4446  2.2852  12.603  5.1231 22.376  5.2007 -9.773047      7.300193  
1 1 1 16 4  0  o 77.083  1.2830 59.546  1.9755  59.766  2.7956  59.328  2.7919  77.225  1.8122 76.941  1.8166 -0.000000      0.000000  
1 1 1 16 4  1  o 45.277  0.8357 20.520  0.7522  20.617  1.0117  20.400  1.1250  45.398  1.1143 45.156  1.2456 0.2421417      1.671304  
1 1 1 16 4  2  o 111.898 1.3659 125.388 3.0558  126.668 4.2810  124.059 4.3634  112.482 1.9030 111.314 1.9599 1.168282       2.731777  
1 1 1 16 4  3  o 84.345  1.3328 70.256  2.1123  73.950  3.7290  68.511  2.5632  85.943  2.1695 82.746  1.5488 3.196899       2.665606  
1 1 1 16 4  4  o 52.293  0.9911 27.393  1.0352  26.526  1.4881  28.205  1.4410  51.490  1.4450 53.096  1.3569 -1.606136      1.982272  
1 1 1 16 4  5  o 97.822  1.5015 93.711  2.7656  89.683  3.3498  102.336 4.9013  94.629  1.7700 101.016 2.4260 -6.387230      3.003030  
1 1 1 16 4  6  o 93.585  1.2604 88.284  2.3446  94.910  3.2271  80.878  3.4120  97.339  1.6577 89.832  1.8991 7.507332       2.520822  
1 1 1 16 4  7  o 40.016  1.8410 16.058  1.4663  15.380  1.9632  16.913  2.2050  39.076  2.5120 40.956  2.6920 -1.879601      3.681987  
1 1 1 16 4  8  f 26.986  2.7662 7.4668  1.4847  7.0613  1.9787  7.9894  2.2460  26.182  3.7787 27.791  4.0409 -1.609282      5.532387  
1 1 1 16 4  9  o 34.749  1.9351 12.741  1.3121  10.337  1.9416  14.761  1.7801  31.520  3.0800 37.978  2.3436 -6.457964      3.870293  
1 1 1 16 4  10 o 20.703  3.0295 5.0727  1.1947  5.8053  1.8905  4.5856  1.5416  21.779  4.4936 19.628  4.0643 2.151205       6.058917  
1 1 1 16 5  0  o 184.494 2.9287 341.828 10.792  339.366 15.402  344.203 15.126  183.830 4.1939 185.157 4.0890 -0.000000      0.000000  
1 1 1 16 5  1  o 170.133 2.6637 290.085 9.0637  290.085 9.0637  ?       ?       170.133 2.6637 ?       ?      ?              ?         
1 1 1 16 5  2  o 66.950  0.9004 44.865  1.2043  42.234  1.6970  47.535  1.7094  64.970  1.3059 68.929  1.2400 -3.959030      1.800840  
1 1 1 16 5  3  o 173.517 2.2638 300.542 6.9043  304.512 13.541  299.147 8.0259  174.188 3.8870 172.847 2.3217 1.340363       4.527549  
1 1 1 16 5  4  o 137.401 1.6626 189.099 4.5682  190.783 6.4271  187.379 6.4943  138.022 2.3283 136.781 2.3740 1.240753       3.325154  
1 1 1 16 5  5  o 57.093  1.4844 31.011  1.4386  29.644  1.6292  35.848  3.0648  54.415  1.4971 59.772  2.5637 -5.357224      2.968828  
1 1 1 16 5  6  o 7.8996  2.6860 -2.7552 1.2538  -1.8577 1.7767  -3.6456 1.7697  8.6074  4.0395 7.1919  3.5414 1.415441       5.372071  
1 1 1 16 5  7  o 61.553  1.4475 38.545  1.7397  40.468  2.2630  35.765  2.7203  63.491  1.7821 59.614  2.2816 3.877266       2.895081  
1 1 1 16 5  8  o 31.733  2.6950 10.975  1.5960  12.696  2.0404  8.2639  2.5615  35.324  2.8882 28.143  4.5509 7.180906       5.390043  
1 1 1 16 5  9  o 14.124  3.7148 1.8699  1.4304  1.1412  2.0030  2.6283  2.0435  12.707  5.1206 15.541  5.3831 -2.833744      7.429599  
1 1 1 16 5  10 o 10.735  3.3191 0.3589  1.3942  1.1850  1.8840  -0.6411 2.0728  11.707  4.8700 9.7636  4.5111 1.943398       6.638276  
1 1 1 16 6  0  o 96.523  1.5335 93.369  2.9570  92.238  4.1603  94.523  4.2035  95.932  2.1709 97.115  2.1666 -0.000000      0.000000  
1 1 1 16 6  1  o 27.988  1.2523 7.2845  0.4954  7.0716  0.5326  8.6511  1.3493  26.588  1.0016 29.388  2.2956 -2.800026      2.504565  
1 1 1 16 6  2  o 87.477  1.0579 76.584  1.8502  77.103  2.5880  76.041  2.6461  87.782  1.4741 87.173  1.5177 0.6085739      2.115773  
1 1 1 16 6  3  o 82.845  1.2595 68.000  1.7311  69.912  3.7092  67.468  1.9573  83.565  2.2194 82.125  1.1917 1.439812       2.519065  
1 1 1 16 6  4  o 126.591 1.5351 160.430 3.8859  164.342 5.5576  156.688 5.4356  128.100 2.1692 125.081 2.1728 3.018860       3.070291  
1 1 1 16 6  5  o 53.873  1.4295 29.619  1.3888  30.360  1.6521  27.836  2.5642  55.067  1.5001 52.678  2.4338 2.389431       2.858966  
1 1 1 16 6  6  o 44.325  1.5263 19.649  1.3499  18.764  1.8339  20.697  1.9942  43.241  2.1205 45.408  2.1959 -2.167294      3.052633  
1 1 1 16 6  7  o 46.133  1.7213 21.441  1.5873  22.089  2.2338  20.780  2.2559  46.844  2.3843 45.422  2.4833 1.421738       3.442636  
1 1 1 16 6  8  o 18.545  3.9655 3.7230  1.6044  4.2226  2.2566  3.2123  2.2816  19.617  5.5200 17.474  5.6946 2.142967       7.930919  
1 1 1 16 6  9  o 20.650  3.4499 4.9177  1.4073  4.3191  1.9899  5.5167  1.9905  19.266  5.0881 22.034  4.6604 -2.767702      6.899856  
1 1 1 16 6  10 o 20.490  3.2941 5.3615  1.3290  4.3486  1.9276  6.2791  1.8347  18.118  5.1030 22.861  4.1670 -4.743423      6.588194  
1 1 1 16 7  0  o 53.168  0.9855 28.363  1.0415  28.032  1.5440  28.640  1.4107  52.876  1.4625 53.460  1.3212 -0.000000      0.000000  
1 1 1 16 7  1  o 58.027  0.6749 33.562  0.7763  32.834  1.0261  34.537  1.1871  57.294  0.8954 58.759  1.0101 -1.464630      1.349877  
1 1 1 16 7  2  o 123.893 1.4553 153.477 3.5990  150.948 4.9206  156.387 5.2778  122.800 2.0035 124.986 2.1114 -2.186234      2.910644  
1 1 1 16 7  3  o 129.361 1.7588 166.453 3.9199  169.852 7.9395  165.357 4.5076  130.180 3.0494 128.543 1.7534 1.636765       3.517575  
1 1 1 16 7  4  o 122.829 1.5228 151.090 3.7402  148.284 5.2300  154.027 5.3510  121.662 2.1494 123.995 2.1578 -2.332840      3.045626  
1 1 1 16 7  5  o 48.565  1.6074 22.568  1.5106  19.702  1.8704  27.943  2.5616  44.341  2.1091 52.789  2.4262 -8.448200      3.214820  
1 1 1 16 7  6  o 104.420 1.5290 107.694 3.1651  96.840  4.1545  122.710 4.8864  98.253  2.1142 110.586 2.2094 -12.33209      3.057930  
1 1 1 16 7  7  o 57.894  1.5106 33.384  1.7404  30.652  2.3244  36.869  2.6255  55.228  2.1044 60.561  2.1676 -5.333019      3.021109  
1 1 1 16 7  8  o 17.806  3.8901 3.4078  1.5145  3.1683  2.0126  3.7205  2.2996  17.151  5.3192 18.461  5.6777 -1.310179      7.780102  
1 1 1 16 7  9  o 22.883  3.2406 6.4535  1.4076  3.9350  2.2235  8.1380  1.8184  18.058  5.5889 27.707  3.2816 -9.648382      6.481116  
1 1 1 16 7  10 o 11.697  3.4130 1.1916  1.3007  1.8568  1.9227  0.6302  1.7663  12.786  5.0666 10.607  4.5743 2.179053       6.826043  
1 1 1 16 8  0  o 85.107  1.9302 72.580  3.2817  72.580  3.2817  72.580  3.2817  85.107  1.9302 85.107  1.9302 -0.000000      0.000000  
1 1 1 16 8  1  o 62.619  0.7556 39.198  0.9455  38.646  1.3066  39.804  1.3699  62.157  1.0510 63.081  1.0858 -0.9237137     1.511186  
1 1 1 16 8  2  o 108.243 1.3347 117.022 2.8847  121.298 4.2283  113.298 3.9456  110.087 1.9204 106.398 1.8542 3.688751       2.669446  
1 1 1 16 8  3  o 59.121  1.4135 34.342  1.2221  35.946  3.0993  34.046  1.3298  59.902  2.5870 58.339  1.1397 1.562721       2.826923  
1 1 1 16 8  4  o 37.321  1.4533 14.230  1.0637  11.823  1.5715  16.265  1.4450  34.343  2.2879 40.299  1.7929 -5.956329      2.906693  
1 1 1 16 8  5  o 153.914 2.1733 235.026 6.3221  229.396 7.7191  246.497 11.019  151.245 2.5518 156.583 3.5186 -5.337631      4.346512  
1 1 1 16 8  6  o 70.976  1.8896 46.654  2.4573  41.487  2.8755  60.645  4.7314  64.308  2.2357 77.645  3.0468 -13.33672      3.779101  
1 1 1 16 8  7  f 109.187 1.5404 120.374 3.3382  124.169 4.4959  115.710 4.9836  111.156 2.0224 107.218 2.3240 3.937584       3.080763  
1 1 1 16 8  8  o 10.942  3.3423 -0.4508 1.4202  -1.9241 2.0004  1.0465  2.0166  9.0688  4.2628 12.816  5.1489 -3.747152      6.684544  
1 1 1 16 8  9  o 12.814  3.6151 1.3498  1.4308  0.5286  2.0368  2.1498  2.0102  11.503  4.9352 14.125  5.2840 -2.622239      7.230260  
1 1 1 16 9  0  o 99.874  2.2093 99.953  4.4083  99.953  4.4083  99.953  4.4083  99.874  2.2093 99.874  2.2093 -0.000000      0.000000  
1 1 1 16 9  1  o 109.867 1.1945 120.628 2.5819  119.901 3.3565  121.681 4.0408  109.469 1.5331 110.265 1.8323 -0.7960510     2.389064  
1 1 1 16 9  2  o 108.930 1.6290 120.066 3.3616  122.855 4.1625  114.835 5.6999  110.792 1.8785 107.068 2.6618 3.724152       3.257923  
1 1 1 16 9  3  o 130.952 1.8485 171.751 4.2296  172.115 8.3487  171.626 4.9058  130.974 3.1872 130.930 1.8734 0.4367065E-01  3.697005  
1 1 1 16 9  4  o 7.8420  2.5689 -1.1403 0.9528  -1.3330 1.4414  -0.9907 1.2699  7.9706  3.7128 7.7135  3.5512 0.2571216      5.137702  
1 1 1 16 9  5  f 12.672  3.3976 1.1634  1.1670  1.1506  1.8597  1.1717  1.4988  13.063  5.0298 12.281  4.5690 0.7813559      6.795163  
1 1 1 16 9  6  o 24.897  2.7725 6.6477  1.2845  5.1339  1.9807  7.7466  1.6875  22.063  4.6356 27.730  3.0428 -5.666319      5.545084  
1 1 1 16 9  7  o 11.193  3.4280 -0.4585 1.4629  -1.5655 2.0346  0.7264  2.1050  9.6497  4.4626 12.736  5.2049 -3.085829      6.856079  
1 1 1 16 9  8  o 50.409  1.5805 25.751  1.5901  24.908  2.1665  26.735  2.3412  49.534  2.1869 51.285  2.2825 -1.750782      3.161073  
1 1 1 16 9  9  o 10.454  3.2555 -0.2256 1.3874  0.9558  1.9162  -1.5271 2.0113  11.828  4.9154 9.0796  4.2698 2.748624       6.510931  
1 1 1 16 10 0  o 26.396  3.0208 7.2455  1.5590  7.2455  1.5590  7.2455  1.5590  26.396  3.0208 26.396  3.0208 -0.000000      0.000000  
1 1 1 16 10 1  f 110.969 1.2019 122.885 2.6365  121.026 3.4622  125.450 4.0679  109.978 1.5740 111.959 1.8167 -1.980858      2.403734  
1 1 1 16 10 2  o 64.244  1.3443 42.078  1.6499  44.103  2.0772  38.617  2.7156  66.388  1.5644 62.101  2.1865 4.286484       2.688504  
1 1 1 16 10 3  o 82.367  1.3352 68.420  1.8703  67.049  3.8221  68.852  2.1447  81.787  2.3366 82.947  1.2928 -1.160187      2.670396  
1 1 1 16 10 4  o 125.609 1.4751 157.299 3.5820  161.254 5.9085  155.001 4.5041  126.818 2.3295 124.400 1.8103 2.418137       2.950263  
1 1 1 16 10 5  o 78.123  1.2392 61.150  1.9351  60.347  2.6861  62.017  2.7902  77.592  1.7309 78.653  1.7737 -1.061249      2.478331  
1 1 1 16 10 6  o 56.221  1.7147 31.454  1.8277  30.675  2.2388  33.013  3.1649  55.248  2.0261 57.193  2.7669 -1.944988      3.429392  
1 1 1 16 10 7  o 40.712  1.6832 16.780  1.3646  16.881  1.8493  16.660  2.0219  40.868  2.2625 40.555  2.4928 0.3134079      3.366408  
1 1 1 16 10 8  o 32.931  2.4518 11.183  1.5470  7.3626  2.0734  15.979  2.3234  26.459  3.9181 39.402  2.9483 -12.94276      4.903509  
1 1 1 16 10 9  o 28.299  2.5170 8.7886  1.4098  8.9460  2.1564  8.6711  1.8630  28.337  3.8049 28.262  3.2960 0.7517815E-01  5.033978  
1 1 1 16 11 0  o 385.648 6.4177 1499.07 49.050  1560.83 74.792  1452.47 64.973  392.341 9.5441 378.956 8.5825 -0.000000      0.000000  
1 1 1 16 11 1  o 144.437 1.5807 209.539 4.5150  213.238 5.9836  204.648 6.8802  145.939 2.0500 142.936 2.4067 3.002472       3.161498  
1 1 1 16 11 2  o 56.439  0.8549 31.826  0.9623  31.301  1.3077  32.446  1.4212  55.933  1.1690 56.945  1.2479 -1.011631      1.709873  
1 1 1 16 11 3  o 168.742 2.3085 288.443 6.9149  281.581 13.223  291.026 8.1127  167.135 3.9557 170.348 2.3812 -3.212234      4.617082  
1 1 1 16 11 4  o 87.782  1.1277 76.334  1.9165  80.309  3.1688  74.041  2.4065  89.554  1.7692 86.010  1.3989 3.543381       2.255478  
1 1 1 16 11 5  o 43.866  2.3481 21.561  1.8138  25.501  2.2412  14.086  3.0875  50.415  2.2228 37.318  4.1368 13.09724       4.696182  
1 1 1 16 11 6  o 39.878  2.2741 16.448  1.6939  17.167  2.0825  15.041  2.9121  41.284  2.5221 38.471  3.7848 2.813065       4.548137  
1 1 1 16 11 7  o 45.764  1.6211 21.198  1.4818  20.070  2.1040  22.308  2.0873  44.540  2.3619 46.989  2.2210 -2.449211      3.242194  
1 1 1 16 11 8  o 10.452  3.3275 -0.5893 1.4429  -0.5609 1.8829  -0.6296 2.2458  10.016  4.5006 10.888  4.9024 -0.8713703     6.655036  
1 1 1 16 11 9  o 11.644  3.4614 0.9870  1.3647  0.8208  1.8563  1.1825  2.0131  11.246  4.7639 12.041  5.0230 -0.7944536     6.922856  
1 1 1 16 12 0  o 154.929 2.5729 240.483 7.9269  246.515 11.844  235.589 10.668  156.662 3.7851 153.197 3.4859 -0.000000      0.000000  
1 1 1 16 12 1  o 124.118 1.3273 154.184 3.2806  153.314 4.4323  155.238 4.8788  123.739 1.7910 124.497 1.9594 -0.7580261     2.654604  
1 1 1 16 12 2  o 59.409  0.8688 34.949  1.0211  32.963  1.3339  37.760  1.5871  57.394  1.1620 61.424  1.2919 -4.029953      1.737626  
1 1 1 16 12 3  o 12.526  3.7321 -0.6182 1.3193  2.0498  3.0208  -1.2471 1.4665  16.883  6.4354 8.1680  3.7817 8.715095       7.464276  
1 1 1 16 12 4  o 39.847  1.3964 16.250  0.9612  15.267  1.8982  16.589  1.1147  38.991  2.4342 40.702  1.3693 -1.711563      2.792863  
1 1 1 16 12 5  f 116.399 1.5313 136.042 3.5568  137.384 4.8834  134.527 5.1908  117.025 2.0865 115.773 2.2418 1.251717       3.062514  
1 1 1 16 12 6  o 13.990  3.9288 0.9888  1.7233  2.1338  2.2220  -0.7396 2.7300  15.501  5.5888 12.478  5.5233 3.022676       7.857558  
1 1 1 16 12 7  o 33.948  2.0388 11.831  1.3754  11.031  2.0168  12.527  1.8805  32.822  3.0724 35.074  2.6808 -2.252781      4.077507  
1 1 1 16 12 8  o 36.394  2.0703 13.805  1.5063  13.988  2.1672  13.634  2.0950  36.610  2.9599 36.177  2.8954 0.4329720      4.140585  
1 1 1 16 12 9  o 10.905  3.4752 0.0535  1.6076  0.6606  2.3156  -0.5114 2.2335  11.602  5.1173 10.207  4.7033 1.394707       6.950371  
1 1 1 16 13 0  o 108.199 1.5966 117.995 3.3355  119.867 4.2254  114.899 5.4334  109.382 1.9328 107.016 2.5418 -0.000000      0.000000  
1 1 1 16 13 1  o 96.317  1.0763 93.135  2.0635  95.828  2.8089  89.977  3.0413  97.840  1.4355 94.794  1.6042 3.045959       2.152659  
1 1 1 16 13 2  o 123.833 1.3689 153.971 3.3588  156.185 4.4737  151.112 5.0849  124.872 1.7913 122.794 2.0705 2.078133       2.737857  
1 1 1 16 13 3  o 126.234 1.9934 165.113 4.7561  142.888 7.8623  177.940 5.9728  119.231 3.2971 133.237 2.2414 -14.00539      3.986832  
1 1 1 16 13 4  o 45.353  1.2907 21.708  1.0509  18.050  1.8866  23.354  1.2654  42.410  2.2243 48.296  1.3101 -5.885834      2.581394  
1 1 1 16 13 5  o 69.420  1.3332 48.403  1.8507  48.574  2.5962  48.226  2.6387  69.548  1.8665 69.292  1.9041 0.2555771      2.666323  
1 1 1 16 13 6  o 19.295  3.8325 3.4662  1.5941  1.7405  1.9957  6.5076  2.6494  14.235  5.2768 24.356  5.5593 -10.12129      7.664910  
1 1 1 16 13 7  o 15.973  3.5359 2.0986  1.3612  4.9132  2.2370  0.4437  1.7153  20.844  5.3417 11.102  4.6343 9.742309       7.071825  
1 1 1 16 13 8  o 28.827  2.4714 8.9798  1.4158  9.1118  2.1285  8.8750  1.8961  28.897  3.6829 28.758  3.2965 0.1380653      4.942747  
1 1 1 16 14 0  o 72.141  1.2873 52.436  1.7594  52.991  2.1753  51.386  2.9919  72.729  1.4969 71.553  2.0947 -0.000000      0.000000  
1 1 1 16 14 1  o 39.970  1.1832 16.225  0.9023  15.211  1.4988  16.802  1.1300  38.968  1.9231 40.972  1.3789 -2.004555      2.366370  
1 1 1 16 14 2  o 148.179 1.5833 220.969 4.6516  227.662 6.2386  212.589 6.9805  150.741 2.0693 145.618 2.3969 5.123016       3.166552  
1 1 1 16 14 3  o 30.147  2.0783 8.4060  0.9374  10.313  2.3944  8.0609  1.0187  31.938  3.7485 28.356  1.7963 3.581932       4.156643  
1 1 1 16 14 4  o 18.263  2.7686 3.0790  0.9268  4.8707  1.7143  2.3391  1.1017  21.597  4.1168 14.929  3.7030 6.667396       5.537138  
1 1 1 16 14 5  o 46.064  1.2726 19.697  1.0841  25.561  2.0506  17.423  1.2772  50.441  2.0326 41.686  1.5319 8.755611       2.545252  
1 1 1 16 14 6  o 41.472  2.1363 17.922  1.7013  19.160  2.1729  15.960  2.7352  43.488  2.4982 39.456  3.4661 4.032330       4.272615  
1 1 1 16 14 7  f 28.010  2.5163 8.4791  1.3493  6.9182  2.1077  9.5632  1.7565  25.542  4.1260 30.478  2.8815 -4.936632      5.032644  
1 1 1 16 14 8  o 25.732  2.8866 7.6015  1.4231  6.3631  2.0596  8.7331  1.9686  23.178  4.6066 28.285  3.4800 -5.107090      5.773274  
1 1 1 16 15 0  o 57.439  1.4911 34.876  1.5426  37.634  1.8688  28.976  2.7328  61.273  1.5271 53.605  2.5615 -0.000000      0.000000  
1 1 1 16 15 1  o 51.912  1.0970 26.606  1.1231  29.187  1.7705  24.869  1.4528  53.985  1.6398 49.840  1.4575 4.145260       2.193918  
1 1 1 16 15 2  o 63.174  0.9063 39.816  1.1405  38.444  1.5350  41.507  1.7041  61.966  1.2386 64.382  1.3235 -2.415741      1.812605  
1 1 1 16 15 3  o 74.893  1.6044 58.004  2.0928  52.727  4.0451  59.933  2.4455  72.432  2.7924 77.354  1.5807 -4.922211      3.208753  
1 1 1 16 15 4  o 14.408  3.3085 2.0692  1.1178  1.3709  1.6821  2.6215  1.4959  13.024  4.8412 15.793  4.5107 -2.768957      6.616919  
1 1 1 16 15 5  o 15.347  2.9554 2.4244  0.8774  2.6535  1.5992  2.3257  1.0494  15.882  4.7051 14.811  3.5777 1.071408       5.910834  
1 1 1 16 15 6  o 32.522  2.5833 11.152  1.6212  11.873  2.0832  10.045  2.5813  34.044  3.0597 31.001  4.1633 3.042692       5.166692  
1 1 1 16 15 7  o 28.044  3.6296 9.0205  1.8662  9.2503  2.2987  8.5762  3.1965  29.404  3.9089 26.685  6.1169 2.718927       7.259183  
1 1 1 16 15 8  o 18.832  3.6855 4.6536  1.4389  4.1995  2.2345  4.9753  1.8806  17.663  5.6256 20.002  4.7628 -2.339516      7.371029  
1 1 1 16 16 0  o 22.377  2.6824 4.8458  1.0499  3.7812  1.2618  7.2418  1.8930  18.267  3.9397 26.487  3.6413 -0.000000      0.000000  
1 1 1 16 16 1  o 58.976  1.1108 34.886  1.2770  34.663  2.0462  35.028  1.6344  58.809  1.7397 59.142  1.3817 -0.3338013     2.221629  
1 1 1 16 16 2  o 68.048  0.9810 46.406  1.3231  46.694  1.7602  46.033  2.0061  68.296  1.2887 67.800  1.4794 0.4966278      1.961954  
1 1 1 16 16 3  o 61.962  1.3133 38.165  1.3682  39.210  2.8747  37.858  1.5557  62.446  2.3018 61.478  1.2653 0.9681244      2.626594  
1 1 1 16 16 4  o 88.141  1.2988 77.586  2.2820  82.851  3.3990  73.264  3.0792  90.844  1.8708 85.438  1.8020 5.405327       2.597503  
1 1 1 16 16 5  o 32.984  1.6305 10.614  0.9169  11.755  1.9197  10.276  1.0436  34.001  2.8229 31.967  1.6323 2.034182       3.260910  
1 1 1 16 16 6  o 33.928  2.3361 11.979  1.5657  12.469  2.0870  11.349  2.3681  34.826  2.9963 33.030  3.5848 1.795654       4.672134  
1 1 1 16 16 7  o 14.764  4.0652 2.2254  1.5962  2.2253  1.8534  2.2255  3.1405  14.191  5.1054 15.336  6.3274 -1.144232      8.130309  
1 1 1 16 16 8  o 13.873  3.6263 2.3963  1.3359  2.0609  1.8289  2.7799  1.9558  13.148  5.0087 14.597  5.2453 -1.449302      7.252580  
1 1 1 16 17 0  o 56.127  1.4229 32.764  1.5019  35.470  1.8864  28.080  2.4820  59.469  1.5886 52.786  2.3612 -0.000000      0.000000  
1 1 1 16 17 1  o 66.422  1.0555 44.147  1.3914  44.522  2.1060  43.857  1.8535  66.666  1.5795 66.179  1.4004 0.4868927      2.110927  
1 1 1 16 17 2  o 62.917  0.9515 39.417  1.1835  38.118  1.5483  41.244  1.8354  61.686  1.2550 64.149  1.4306 -2.463123      1.903048  
1 1 1 16 17 3  o 64.270  1.4416 41.307  1.4272  41.803  3.3597  41.197  1.5765  64.410  2.6081 64.131  1.2291 0.2789154      2.883201  
1 1 1 16 17 4  o 45.136  1.5268 20.141  1.3633  23.488  2.1272  17.808  1.7759  48.247  2.2045 42.025  2.1129 6.222015       3.053542  
1 1 1 16 17 5  o 54.307  1.3409 29.706  1.4514  30.319  2.1525  29.195  1.9654  54.802  1.9639 53.811  1.8262 0.9915619      2.681771  
1 1 1 16 17 6  o 17.315  3.4316 1.4323  1.4804  -1.1754 1.7657  7.6027  2.7160  8.9941  4.1586 25.636  5.4598 -16.64175      6.863185  
1 1 1 16 17 7  o 11.870  3.5583 0.8288  1.4717  1.2017  1.9618  0.3487  2.2258  12.237  5.0168 11.502  5.0476 0.7344131      7.116668  
1 1 1 16 18 0  o 30.361  2.0449 9.5373  1.0545  9.5636  1.2214  9.4604  2.0894  30.693  2.0073 30.029  3.5633 -0.000000      0.000000  
1 1 1 16 18 1  o 43.549  1.0555 18.899  0.9047  18.382  1.1720  19.662  1.4233  42.826  1.3683 44.273  1.6074 -1.446857      2.110914  
1 1 1 16 18 2  o 48.838  1.0068 23.990  0.9438  24.210  1.1824  23.603  1.5670  49.164  1.2025 48.513  1.6150 0.6514893      2.013503  
1 1 1 16 18 3  o 50.985  1.7447 26.623  1.5883  25.404  2.9887  27.102  1.8751  50.046  2.9859 51.924  1.8056 -1.877907      3.489375  
1 1 1 16 18 4  o 43.464  1.5261 18.941  1.2818  19.596  2.1196  18.563  1.6095  44.001  2.4086 42.927  1.8747 1.073559       3.052136  
1 1 1 16 18 5  o 10.316  3.1145 -0.0295 1.1812  -0.9952 1.7563  0.7680  1.5961  9.2559  4.2256 11.377  4.5766 -2.121156      6.229014  
1 1 1 16 18 6  o 18.888  2.9254 3.3542  0.8317  5.0702  2.1601  3.0555  0.9012  20.623  5.2278 17.153  2.6270 3.469826       5.850764  
1 1 1 16 18 7  o 16.387  3.8310 3.5983  1.4916  4.2389  2.0257  2.8397  2.2043  17.901  5.2937 14.873  5.5393 3.027439       7.662064  
1 1 1 16 19 0  o 80.744  1.3651 66.037  2.1146  67.643  2.6631  63.295  3.4788  82.134  1.6226 79.355  2.1956 -0.000000      0.000000  
1 1 1 16 19 1  o 74.786  0.9033 56.082  1.3496  53.023  1.9067  59.154  1.9105  72.737  1.3107 76.836  1.2432 -4.098083      1.806537  
1 1 1 16 19 2  o 53.241  1.3334 28.752  1.1716  28.929  1.3272  28.130  2.4942  53.711  1.2355 52.770  2.3633 0.9404373      2.666751  
1 1 1 16 19 3  o 62.178  1.5647 39.080  1.7763  39.004  3.2592  39.112  2.1185  62.006  2.6282 62.351  1.6989 -0.3450661     3.129454  
1 1 1 16 19 4  o 45.707  1.4516 20.913  1.2898  22.255  2.1138  20.117  1.6279  46.798  2.2585 44.617  1.8243 2.180405       2.903231  
1 1 1 16 19 5  o 26.705  2.7020 7.3345  1.2577  14.006  2.0191  3.1045  1.6077  36.829  2.7411 16.580  4.6572 20.24890       5.403972  
1 1 1 16 19 6  o 13.334  3.3489 1.9933  1.1265  1.6655  1.7475  2.2264  1.4736  12.802  4.8903 13.866  4.5765 -1.063785      6.697731  
1 1 1 16 19 7  o 12.727  3.5752 1.5452  1.5703  3.1072  1.9560  -1.2862 2.6335  15.215  5.2670 10.239  4.8358 4.976000       7.150302  
1 1 1 16 20 0  o 79.928  1.3523 64.268  2.0804  64.349  2.6152  64.128  3.4332  80.056  1.6349 79.800  2.1546 -0.000000      0.000000  
1 1 1 16 20 1  o 46.725  0.9221 21.920  0.8613  21.394  1.2260  22.433  1.2102  46.168  1.3278 47.282  1.2798 -1.113956      1.844164  
1 1 1 16 20 2  o 40.407  1.5056 16.123  0.9904  15.868  1.1104  17.112  2.1907  39.753  1.3966 41.060  2.6677 -1.306442      3.011151  
1 1 1 16 20 3  o 39.454  2.0233 15.752  1.4224  16.411  2.7395  15.508  1.6644  39.797  3.4419 39.111  2.1278 0.6856842      4.046535  
1 1 1 16 20 4  o 21.851  2.8930 5.1866  1.2293  5.9766  1.7229  4.3675  1.7544  23.884  3.6067 19.817  4.5242 4.066980       5.785934  
1 1 1 16 20 5  o 17.158  3.1891 3.5417  1.1152  2.7769  1.7902  4.0266  1.4256  15.412  5.0443 18.905  3.9034 -3.492941      6.378191  
1 1 1 16 20 6  o 8.8610  2.9050 -0.7181 1.1937  -1.7853 2.1122  -0.2174 1.4469  8.9252  4.2616 8.7968  3.9491 0.1283607      5.810036  
1 1 1 16 21 0  o 41.644  1.5280 17.109  1.1985  16.185  1.4584  19.032  2.1035  40.025  1.8301 43.264  2.4474 -0.000000      0.000000  
1 1 1 16 21 1  f 26.676  1.3576 7.2498  0.7178  7.9553  0.9866  6.4565  1.0463  28.088  1.7563 25.264  2.0708 2.824640       2.715287  
1 1 1 16 21 2  o 30.601  1.8118 9.4252  0.8547  9.3471  0.9438  9.7810  2.0143  30.455  1.5495 30.747  3.2757 -0.2918491     3.623688  
1 1 1 16 21 3  o 27.177  2.9248 7.8047  1.4192  8.2521  2.5936  7.6135  1.6956  27.232  4.9444 27.123  3.1258 0.1091061      5.849599  
1 1 1 16 21 4  o 26.370  2.2049 7.3146  1.1570  7.2058  1.7155  7.4053  1.5670  26.121  3.2837 26.620  2.9434 -0.4984169     4.409786  
1 1 1 16 21 5  o 26.056  2.2019 7.1053  1.1251  8.3388  1.8214  6.3444  1.4306  27.731  3.2842 24.380  2.9339 3.350182       4.403828  
1 1 1 16 21 6  o 9.0329  2.8869 -0.5416 1.1373  0.6844  1.7010  -1.5328 1.5294  10.569  4.5214 7.4968  3.5907 3.072039       5.773710  
1 1 1 16 22 0  o 29.469  1.9878 9.1329  1.0278  9.2773  1.2171  8.7739  1.9188  30.158  2.0368 28.781  3.4142 -0.000000      0.000000  
1 1 1 16 22 1  o 47.995  0.8553 23.256  0.8171  21.213  1.1757  25.164  1.1363  45.932  1.2798 50.057  1.1350 -4.124352      1.710629  
1 1 1 16 22 2  f 28.546  2.3152 8.7653  1.2773  10.088  1.7004  7.0521  1.9352  31.283  2.7178 25.809  3.7490 5.473753       4.630495  
1 1 1 16 22 3  o 19.494  3.6706 3.9181  1.3775  6.3924  2.5515  2.9001  1.6366  23.081  5.5807 15.906  4.7695 7.174910       7.341119  
1 1 1 16 22 4  o 10.897  3.2398 0.6484  1.1752  0.7607  1.8807  0.5765  1.5053  11.437  4.8175 10.356  4.3334 1.081185       6.479659  
1 1 1 16 22 5  o 15.747  3.2280 3.1424  1.0940  2.5563  1.5801  3.6820  1.5161  14.248  4.7389 17.247  4.3844 -2.998774      6.456036  
1 1 1 16 23 0  o 45.472  1.5411 19.983  1.1738  19.133  1.3263  23.057  2.5212  43.542  1.5271 47.401  2.6773 -0.000000      0.000000  
1 1 1 16 23 1  o 33.200  1.1071 11.157  0.7351  11.145  1.0334  11.169  1.0458  33.184  1.5571 33.216  1.5742 -0.3166962E-01 2.214222  
1 1 1 16 23 2  o 12.656  3.3050 1.5685  1.0911  2.0041  1.7251  1.2781  1.4087  13.646  4.9239 11.666  4.4098 1.980609       6.609978  
1 1 1 16 23 3  o 26.550  2.4119 7.3621  1.2301  8.7696  2.1127  6.6403  1.5130  28.174  3.7495 24.927  3.0349 3.246532       4.823832  
1 1 1 16 23 4  o 10.888  3.1448 0.1966  1.1723  2.4492  1.8700  -1.2617 1.5046  14.050  5.1210 7.7253  3.6517 6.324631       6.289619  
1 1 1 16 24 0  o 34.450  1.9923 11.320  1.1197  10.530  1.2509  14.505  2.5118  32.052  1.9666 36.848  3.4654 -0.000000      0.000000  
1 1 1 16 24 1  o 46.973  0.9626 22.309  0.8967  21.931  1.1885  22.808  1.3661  46.551  1.2766 47.395  1.4411 -0.8441620     1.925238  
1 1 1 16 24 2  o 26.205  2.1477 7.2056  1.1085  8.4406  1.7652  6.4015  1.4244  27.939  3.1591 24.470  2.9104 3.468143       4.295402  
1 1 1 16 24 3  f 19.066  3.5502 4.7189  1.2743  4.6587  2.5312  4.7394  1.4748  17.990  5.9980 20.142  3.8000 -2.151320      7.100471  
1 1 1 16 25 0  o 16.525  3.8367 3.8820  0.9819  3.9262  1.0765  3.6633  2.3951  18.896  3.0453 14.155  7.0432 -0.000000      0.000000  
1 1 1 16 25 1  o 9.3359  2.6155 0.7251  0.7210  0.8389  0.9259  0.5498  1.1491  9.4261  3.5716 9.2457  3.8220 0.1804247      5.231096  
1 1 1 16 25 2  o 13.203  3.4969 2.1514  1.2246  0.7638  2.7123  2.5068  1.3725  12.203  5.4444 14.203  4.3901 -1.999883      6.993838  
1 1 1 17 1  0  o 64.945  2.0998 42.340  2.7212  42.340  2.7212  42.340  2.7212  64.945  2.0998 64.945  2.0998 -0.000000      0.000000  
1 1 1 17 1  1  o 137.827 1.7982 190.309 4.9556  192.166 7.0988  188.545 6.9211  138.480 2.5631 137.174 2.5228 1.306488       3.596370  
1 1 1 17 1  2  o 124.263 1.9093 153.798 4.3280  152.462 5.1442  157.032 8.0073  123.398 2.0844 125.128 3.1996 -1.729675      3.818673  
1 1 1 17 1  3  f 62.211  1.5611 38.724  1.9382  35.366  2.7023  42.281  2.7814  59.433  2.2735 64.989  2.1399 -5.556293      3.122172  
1 1 1 17 1  4  o 116.599 1.4435 136.572 3.3324  139.465 4.4367  132.828 5.0475  118.031 1.8795 115.166 2.1914 2.865044       2.886983  
1 1 1 17 1  5  o 103.263 1.5650 106.625 3.0437  106.073 3.7192  107.744 5.2964  102.904 1.8071 103.623 2.5556 -0.7187653     3.129995  
1 1 1 17 1  6  o 54.206  1.0023 29.157  1.0814  32.404  1.6286  26.597  1.4462  56.879  1.4317 51.533  1.4032 5.345768       2.004631  
1 1 1 17 1  7  o 21.103  2.6649 4.4069  1.0661  7.2800  1.6847  2.4878  1.3769  26.826  3.1401 15.381  4.3066 11.44423       5.329802  
1 1 1 17 1  8  o 25.635  2.4821 6.6341  1.2609  7.5759  1.9509  5.9584  1.6525  27.157  3.5919 24.113  3.4266 3.044044       4.964185  
1 1 1 17 1  9  o 13.522  3.2665 1.3947  1.1171  3.4564  1.8642  0.2397  1.3954  17.315  5.0649 9.7289  4.1262 7.585691       6.532927  
1 1 1 17 1  10 o 13.539  3.6496 2.1911  1.3776  2.7596  2.0174  1.6944  1.8857  14.556  5.3176 12.523  5.0000 2.033369       7.299102  
1 1 1 17 2  0  o 29.262  2.3270 8.7310  1.3450  8.7310  1.3450  8.7310  1.3450  29.262  2.3270 29.262  2.3270 -0.000000      0.000000  
1 1 1 17 2  1  o 95.734  1.2641 91.687  2.4188  90.251  3.3520  93.248  3.4940  94.954  1.7651 96.515  1.8101 -1.561203      2.528197  
1 1 1 17 2  2  o 41.723  1.0602 17.516  0.8702  17.989  1.1411  16.858  1.3452  42.403  1.3456 41.043  1.6388 1.360046       2.120453  
1 1 1 17 2  3  o 204.135 3.5076 418.761 14.165  416.497 18.683  421.821 21.723  203.573 4.5888 204.698 5.3061 -1.124985      7.015138  
1 1 1 17 2  4  o 60.714  0.9325 36.862  1.1317  36.298  1.5704  37.472  1.6325  60.231  1.3036 61.197  1.3338 -0.9655342     1.865058  
1 1 1 17 2  5  f 74.703  1.4139 54.180  1.8467  52.438  2.1268  59.519  3.7225  72.373  1.4693 77.032  2.4162 -4.658806      2.827877  
1 1 1 17 2  6  o 89.636  1.2150 80.474  2.1757  86.030  3.1198  75.212  3.0358  92.650  1.6836 86.621  1.7523 6.028915       2.430064  
1 1 1 17 2  7  o 65.725  1.1010 43.297  1.4165  43.429  2.2484  43.210  1.8240  65.790  1.7088 65.661  1.3889 0.1287079      2.202071  
1 1 1 17 2  8  o 11.433  3.3476 -0.0122 1.3244  1.5284  1.9697  -1.2835 1.7893  13.741  5.2085 9.1254  4.2067 4.615590       6.695173  
1 1 1 17 2  9  o 13.170  3.7483 1.2549  1.5380  1.8574  2.1448  0.6171  2.2066  14.088  5.4073 12.253  5.1923 1.835681       7.496598  
1 1 1 17 2  10 o 10.191  3.2235 -0.1668 1.4040  -1.4274 2.0259  0.9981  1.9475  8.9147  4.2249 11.468  4.8698 -2.553349      6.447058  
1 1 1 17 3  0  o 156.362 2.9261 245.200 9.1221  253.606 13.358  237.854 12.487  158.861 4.2109 153.864 4.0641 -0.000000      0.000000  
1 1 1 17 3  1  o 139.966 2.2196 197.223 5.8578  198.673 7.1889  194.358 10.105  140.807 2.5527 139.124 3.6317 1.683182       4.439149  
1 1 1 17 3  2  o 78.213  1.0586 61.181  1.6554  60.001  2.3086  62.430  2.3751  77.438  1.4906 78.989  1.5034 -1.551308      2.117126  
1 1 1 17 3  3  o 75.238  1.3445 55.109  1.9423  62.083  3.3202  51.480  2.3948  78.751  2.1081 71.726  1.6694 7.025116       2.689032  
1 1 1 17 3  4  o 103.796 1.2961 107.850 2.6884  107.544 3.7242  108.183 3.8848  103.645 1.7966 103.947 1.8686 -0.3023071     2.592208  
1 1 1 17 3  5  o 143.052 2.0284 203.559 5.5045  199.526 6.7533  211.542 9.5015  141.051 2.3939 145.054 3.2751 -4.003479      4.056768  
1 1 1 17 3  6  o 75.649  1.1662 57.616  1.7560  61.658  2.4284  53.186  2.5422  78.452  1.5477 72.845  1.7449 5.606873       2.332424  
1 1 1 17 3  7  o 94.881  1.4127 90.243  2.6683  88.561  3.5892  92.321  3.9895  93.913  1.9109 95.849  2.0811 -1.936211      2.825374  
1 1 1 17 3  8  o 12.539  3.5482 0.9440  1.3473  0.7380  2.0165  1.1101  1.8107  12.454  5.0928 12.625  4.9420 -0.1715450     7.096443  
1 1 1 17 3  9  o 24.422  2.9977 6.3160  1.3983  9.0072  2.2137  4.5296  1.8036  28.954  3.8227 19.890  4.6186 9.064491       5.995389  
1 1 1 17 3  10 o 16.177  3.7062 3.4030  1.3247  4.0804  2.2264  3.0317  1.6482  17.048  5.6253 15.307  4.8270 1.740818       7.412390  
1 1 1 17 4  0  o 155.727 2.7812 243.488 8.6482  240.020 12.089  247.124 12.377  154.592 3.9155 156.862 3.9507 -0.000000      0.000000  
1 1 1 17 4  1  o 151.048 2.4440 230.008 6.9687  232.163 8.5665  225.794 11.982  152.189 2.8144 149.907 3.9964 2.281601       4.888006  
1 1 1 17 4  2  o 156.565 1.9429 245.614 6.0571  245.909 8.1944  245.259 8.9934  156.682 2.6150 156.448 2.8743 0.2345276      3.885800  
1 1 1 17 4  3  o 126.501 1.8881 160.034 4.5934  161.289 7.6402  159.323 5.7483  126.859 3.0113 126.143 2.2785 0.7158813      3.776139  
1 1 1 17 4  4  o 126.766 1.5304 160.978 3.8799  162.531 5.5154  159.455 5.4592  127.371 2.1651 126.160 2.1636 1.210823       3.060838  
1 1 1 17 4  5  o 81.044  1.3816 64.380  2.0762  62.145  2.4843  69.559  3.7807  78.786  1.5766 83.302  2.2693 -4.515472      2.763198  
1 1 1 17 4  6  o 45.099  1.3691 20.528  1.2223  17.151  1.7274  23.914  1.7297  41.351  2.0887 48.848  1.7705 -7.497147      2.738129  
1 1 1 17 4  7  o 91.158  1.3964 82.461  2.5189  77.054  3.2897  90.122  3.9162  87.608  1.8775 94.707  2.0675 -7.098656      2.792824  
1 1 1 17 4  8  o 10.538  3.3106 -0.5425 1.4020  -0.1373 1.8960  -1.0314 2.0826  10.817  4.7028 10.259  4.6608 0.5575380      6.621108  
1 1 1 17 4  9  o 18.907  3.3803 4.1853  1.3054  3.0699  1.8399  5.3160  1.8525  16.220  5.0970 21.595  4.4414 -5.374374      6.760586  
1 1 1 17 4  10 o 12.695  3.6527 1.4546  1.5132  2.9576  2.2429  0.1990  2.0501  14.833  5.5750 10.558  4.7211 4.275805       7.305449  
1 1 1 17 5  0  o 180.881 3.3845 328.755 12.216  333.691 17.673  324.238 16.903  182.168 4.8584 179.593 4.7132 -0.000000      0.000000  
1 1 1 17 5  1  o 64.699  1.2504 41.877  1.6180  41.877  1.6180  ?       ?       64.699  1.2504 ?       ?      ?              ?         
1 1 1 17 5  2  f 125.408 1.5177 157.276 3.8039  149.195 5.2919  165.915 5.4716  122.077 2.1675 128.739 2.1251 -6.661858      3.035435  
1 1 1 17 5  3  o 130.697 1.7738 169.387 4.0095  174.483 8.0933  167.729 4.6157  131.935 3.0672 129.458 1.7827 2.477081       3.547608  
1 1 1 17 5  4  o 61.243  1.0436 37.497  1.2769  36.610  1.7579  38.487  1.8578  60.478  1.4533 62.007  1.4980 -1.528957      2.087154  
1 1 1 17 5  5  o 144.088 2.0101 198.075 5.4456  180.356 6.5341  238.372 9.8538  134.124 2.4358 154.051 3.1982 -19.92734      4.020183  
1 1 1 17 5  6  o 99.593  1.3865 98.042  2.7422  86.222  3.6382  113.590 4.1727  92.740  1.9615 106.446 1.9600 -13.70580      2.772921  
1 1 1 17 5  7  o 76.949  1.3316 59.793  2.0333  62.757  2.7527  56.235  3.0165  79.082  1.7404 74.815  2.0159 4.266266       2.663257  
1 1 1 17 5  8  o 11.751  3.4970 0.2425  1.4457  1.1788  1.9490  -0.9030 2.1558  12.947  5.1104 10.555  4.7750 2.392942       6.994016  
1 1 1 17 5  9  o 19.391  3.3632 4.8390  1.5079  7.0082  1.9231  1.3764  2.4297  25.351  3.7929 13.430  5.5551 11.92098       6.726463  
1 1 1 17 6  0  o 18.122  2.8310 3.9969  0.8581  2.4334  1.2452  5.4107  1.1841  13.448  4.9991 22.797  2.6584 -0.000000      0.000000  
1 1 1 17 6  1  o 188.648 2.9991 360.089 9.7669  362.734 11.283  352.184 19.505  190.251 2.9654 187.044 5.2140 3.207092       5.998274  
1 1 1 17 6  2  o 70.749  0.9848 50.301  1.3763  48.576  2.0991  51.601  1.8228  69.678  1.5063 71.820  1.2690 -2.142303      1.969600  
1 1 1 17 6  3  o 142.063 1.9664 202.648 4.9184  201.415 9.5760  203.090 5.7322  141.696 3.3791 142.430 2.0123 -0.7331238     3.932871  
1 1 1 17 6  4  o 79.253  1.1002 62.876  1.7431  65.580  2.4815  60.242  2.4490  80.936  1.5330 77.569  1.5786 3.366470       2.200454  
1 1 1 17 6  5  o 109.031 1.3778 119.084 3.0003  127.420 4.2793  111.024 4.2078  112.788 1.8970 105.273 1.9985 7.515572       2.755508  
1 1 1 17 6  6  o 75.606  1.2870 57.334  1.9439  54.327  2.7533  60.323  2.7448  73.623  1.8699 77.589  1.7688 -3.965767      2.573911  
1 1 1 17 6  7  o 24.008  3.0463 6.1289  1.4043  7.4929  1.9521  4.6659  2.0218  27.145  3.5957 20.870  4.9185 6.274483       6.092660  
1 1 1 17 6  8  o 53.922  1.5231 29.665  1.6316  31.267  2.2234  27.795  2.4017  55.562  2.0008 52.282  2.2969 3.280342       3.046112  
1 1 1 17 6  9  o 12.102  3.5722 0.9328  1.4376  0.6303  1.9400  1.3012  2.1410  11.422  4.8557 12.781  5.2406 -1.358516      7.144342  
1 1 1 17 7  0  o 51.940  1.0411 27.028  1.0789  27.643  1.5587  26.463  1.4950  52.506  1.4869 51.373  1.4576 -0.000000      0.000000  
1 1 1 17 7  1  o 230.533 2.4324 533.801 10.795  536.124 13.558  529.778 17.843  231.308 2.9307 229.758 3.8829 1.549576       4.864752  
1 1 1 17 7  2  o 145.367 1.8117 211.064 5.2403  206.073 7.0273  217.316 7.8652  143.447 2.4494 147.287 2.6700 -3.840576      3.623352  
1 1 1 17 7  3  o 37.081  1.7586 13.635  0.9894  13.999  2.3845  13.560  1.0875  37.351  3.1920 36.810  1.4771 0.5413437      3.517229  
1 1 1 17 7  4  o 96.322  1.3134 92.961  2.5295  90.368  3.5751  95.561  3.5793  94.974  1.8822 97.670  1.8323 -2.695442      2.626778  
1 1 1 17 7  5  o 112.214 1.4221 126.393 3.1873  131.544 4.4596  121.013 4.5571  114.563 1.9464 109.865 2.0740 4.698143       2.844239  
1 1 1 17 7  6  o 91.858  1.3094 84.623  2.4044  84.782  3.3505  84.453  3.4524  91.952  1.8219 91.765  1.8811 0.1868668      2.618767  
1 1 1 17 7  7  o 60.962  1.4505 37.437  1.7674  39.083  2.5057  35.806  2.4934  62.305  2.0108 59.619  2.0911 2.685993       2.901060  
1 1 1 17 7  8  o 15.481  3.5266 2.1265  1.3499  4.2829  2.0789  0.5549  1.7749  19.518  5.2218 11.444  4.7415 8.074886       7.053296  
1 1 1 17 7  9  o 25.493  2.9716 7.4077  1.4712  7.5348  1.9902  7.2547  2.1844  26.107  3.8116 24.880  4.5600 1.227175       5.943190  
1 1 1 17 8  0  o 46.909  0.9798 22.110  0.9145  22.678  1.2542  21.464  1.3364  47.562  1.3207 46.256  1.4477 -0.000000      0.000000  
1 1 1 17 8  1  o 79.518  0.9749 62.254  1.5136  58.903  1.9189  67.773  2.4626  76.733  1.2504 82.302  1.4961 -5.568848      1.949789  
1 1 1 17 8  2  o 30.971  1.3118 9.5096  0.8025  10.160  1.2532  9.0580  1.0447  31.857  1.9669 30.084  1.7363 1.773264       2.623658  
1 1 1 17 8  3  o 117.468 1.6363 137.162 3.3726  140.664 6.6522  135.951 3.9127  118.406 2.8091 116.529 1.6788 1.877090       3.272523  
1 1 1 17 8  4  o 35.273  1.5228 12.452  1.0535  12.567  1.6651  12.376  1.3603  35.400  2.3518 35.146  1.9353 0.2541275      3.045687  
1 1 1 17 8  5  o 84.601  1.2808 71.609  2.1627  69.578  2.9499  73.970  3.1801  83.312  1.7704 85.891  1.8513 -2.579338      2.561527  
1 1 1 17 8  6  o 12.903  3.8830 0.3564  1.5497  0.5153  1.7735  -0.1568 3.1870  11.633  4.7698 14.174  6.1287 -2.540714      7.766057  
1 1 1 17 8  7  o 25.579  2.9091 6.8731  1.4330  5.4973  1.9844  8.3724  2.0715  22.607  4.5487 28.551  3.6277 -5.944162      5.818175  
1 1 1 17 8  8  o 19.767  3.5227 4.3732  1.3927  4.1964  1.9395  4.5613  2.0010  19.356  4.9818 20.177  4.9818 -0.8217735     7.045346  
1 1 1 17 8  9  o 25.137  2.8896 7.2099  1.4148  6.6411  2.0123  7.7658  1.9895  23.819  4.3887 26.456  3.7600 -2.636482      5.779146  
1 1 1 17 9  0  o 23.012  3.9334 5.6909  1.6668  5.6909  1.6668  5.6909  1.6668  23.012  3.9334 23.012  3.9334 -0.000000      0.000000  
1 1 1 17 9  1  o 64.708  0.8865 41.776  1.1339  41.169  1.4890  42.614  1.7495  64.151  1.1605 65.264  1.3403 -1.112709      1.772920  
1 1 1 17 9  2  o 39.017  1.5898 15.045  1.1277  14.766  1.3340  15.742  2.1108  38.407  1.7366 39.628  2.6633 -1.220802      3.179500  
1 1 1 17 9  3  o 38.543  1.7310 15.651  0.9986  13.778  2.3523  16.063  1.1029  37.027  3.1765 40.060  1.3765 -3.032993      3.461909  
1 1 1 17 9  4  o 77.703  1.1686 59.765  1.7290  62.665  2.9677  58.275  2.1274  79.101  1.8759 76.306  1.3940 2.795250       2.337142  
1 1 1 17 9  5  o 12.816  3.4379 1.1589  1.2421  0.3478  1.9255  1.7370  1.6256  11.838  4.9239 13.793  4.7990 -1.954537      6.875713  
1 1 1 17 9  6  o 56.082  1.8729 31.138  1.8766  30.456  2.1938  32.998  3.6230  55.058  1.9922 57.106  3.1722 -2.048618      3.745879  
1 1 1 17 9  7  o 96.203  1.4129 92.954  2.7067  89.589  3.6347  97.143  4.0553  94.284  1.9275 98.122  2.0664 -3.837906      2.825881  
1 1 1 17 9  8  o 7.7224  2.6592 -3.0003 1.3137  -2.3815 1.7513  -3.7964 1.9864  7.8472  3.7787 7.5976  3.7424 0.2496257      5.318308  
1 1 1 17 9  9  o 15.505  3.6927 3.0316  1.3707  3.5018  1.9047  2.5265  1.9742  16.561  5.1822 14.449  5.2621 2.112699       7.385484  
1 1 1 17 10 0  o 258.128 5.7033 670.669 29.412  670.669 29.412  670.669 29.412  258.128 5.7033 258.128 5.7033 -0.000000      0.000000  
1 1 1 17 10 1  o 99.717  1.1451 99.580  2.2460  99.830  2.9250  99.220  3.5062  99.878  1.4643 99.556  1.7609 0.3220596      2.290171  
1 1 1 17 10 2  o 139.256 1.8968 196.484 4.7369  199.000 5.5967  190.132 8.8939  140.944 1.9854 137.569 3.2325 3.375061       3.793580  
1 1 1 17 10 3  o 71.152  1.3092 51.001  1.5335  50.218  3.2849  51.219  1.7341  70.765  2.3210 71.540  1.2120 -0.7747116     2.618380  
1 1 1 17 10 4  o 105.868 1.3570 111.360 2.7614  115.683 4.6317  108.975 3.4395  107.421 2.1559 104.314 1.6486 3.106651       2.713978  
1 1 1 17 10 5  o 86.576  1.3181 75.114  2.2814  78.009  3.2458  72.287  3.2074  88.227  1.8394 84.925  1.8884 3.302032       2.636184  
1 1 1 17 10 6  o 40.124  2.7449 16.373  2.2025  16.642  3.1160  16.104  3.1136  40.459  3.8508 39.789  3.9127 0.6704826      5.489751  
1 1 1 17 10 7  o 71.350  1.3207 51.235  1.8826  49.989  2.5924  52.626  2.7386  70.441  1.8401 72.259  1.8950 -1.817924      2.641374  
1 1 1 17 10 8  o 38.416  1.9109 15.258  1.4673  15.575  2.0552  14.929  2.0956  38.849  2.6451 37.983  2.7586 0.8662109      3.821811  
1 1 1 17 10 9  o 20.472  3.2477 5.3710  1.3411  3.6829  2.0079  6.7307  1.8020  16.605  5.3371 24.338  3.7019 -7.732845      6.495313  
1 1 1 17 11 0  o 123.667 2.8401 153.441 7.0164  153.441 7.0164  153.441 7.0164  123.667 2.8401 123.667 2.8401 -0.000000      0.000000  
1 1 1 17 11 1  o 212.305 2.3207 453.480 9.6846  455.866 12.603  450.039 15.134  213.085 2.9573 211.524 3.5773 1.560898       4.641390  
1 1 1 17 11 2  o 80.891  1.0130 65.816  1.6164  67.518  2.1326  63.517  2.4778  82.134  1.2983 79.648  1.5555 2.485725       2.026091  
1 1 1 17 11 3  o 93.441  1.5473 89.310  2.4041  84.227  5.0220  90.821  2.7382  91.624  2.7406 95.257  1.4373 -3.632462      3.094584  
1 1 1 17 11 4  o 44.046  1.3714 18.907  1.1395  21.098  2.0204  17.885  1.3799  45.845  2.2035 42.246  1.6332 3.599438       2.742762  
1 1 1 17 11 5  o 114.070 1.4901 130.665 3.3968  130.815 4.7124  130.503 4.9006  114.147 2.0642 113.992 2.1495 0.1550140      2.980156  
1 1 1 17 11 6  o 10.758  3.4725 -1.2389 1.5927  -0.9684 1.9611  -1.7629 2.7296  10.078  4.5571 11.438  5.2409 -1.360206      6.945055  
1 1 1 17 11 7  o 19.247  3.1393 4.2718  1.2765  1.9076  1.9375  6.0850  1.6968  14.268  5.2114 24.227  3.5019 -9.958646      6.278693  
1 1 1 17 11 8  o 30.008  2.4489 9.7364  1.4245  10.199  1.8365  9.0373  2.2571  31.179  2.9451 28.837  3.9135 2.342377       4.897816  
1 1 1 17 11 9  o 25.555  2.5429 7.4124  1.2969  8.0500  1.8658  6.8163  1.8040  26.703  3.4936 24.406  3.6959 2.296812       5.085712  
1 1 1 17 12 0  o 31.630  1.8677 10.148  1.1589  8.8505  1.5676  11.713  1.7211  29.352  2.7137 33.908  2.5671 -0.000000      0.000000  
1 1 1 17 12 1  o 63.095  0.8979 39.514  1.1197  37.829  1.4612  41.910  1.7425  61.482  1.1883 64.707  1.3465 -3.224930      1.795866  
1 1 1 17 12 2  o 87.006  1.0336 75.983  1.7802  77.297  2.3664  74.270  2.7021  87.881  1.3464 86.130  1.5686 1.750916       2.067200  
1 1 1 17 12 3  o 143.150 2.1270 206.317 5.7810  204.787 9.8490  207.121 7.1404  142.630 3.4526 143.669 2.4850 -1.039810      4.253943  
1 1 1 17 12 4  o 72.259  1.2278 50.725  1.6220  56.237  3.0463  48.544  1.9163  74.888  2.0339 69.630  1.3760 5.258453       2.455649  
1 1 1 17 12 5  o 38.683  1.7636 15.047  1.3476  15.265  2.0816  14.889  1.7682  38.903  2.6754 38.464  2.2985 0.4391823      3.527186  
1 1 1 17 12 6  o 34.316  2.5314 12.448  1.6233  13.231  2.0104  10.983  2.7518  36.086  2.7856 32.545  4.2276 3.541054       5.062821  
1 1 1 17 12 7  o 62.837  1.3649 39.893  1.7082  40.512  2.5430  39.384  2.3058  63.250  2.0103 62.424  1.8469 0.8260536      2.729862  
1 1 1 17 12 8  o 12.524  3.5632 0.9781  1.3903  -0.0573 1.7918  2.5447  2.2040  10.126  4.4794 14.921  5.5426 -4.794603      7.126390  
1 1 1 17 13 0  o 91.998  1.4309 85.069  2.5664  85.912  3.2972  83.774  4.0879  92.603  1.7818 91.393  2.2394 -0.000000      0.000000  
1 1 1 17 13 1  o 128.561 1.4325 165.642 3.6330  165.973 4.7636  165.183 5.6167  128.733 1.8502 128.388 2.1874 0.3450012      2.864937  
1 1 1 17 13 2  o 67.439  0.9984 45.819  1.3365  48.627  1.8191  42.526  1.9702  69.704  1.3049 65.175  1.5115 4.528557       1.996847  
1 1 1 17 13 3  o 139.808 2.0109 195.620 5.3685  200.305 9.1044  193.124 6.6469  140.957 3.2295 138.659 2.3969 2.298615       4.021774  
1 1 1 17 13 4  o 86.572  1.1691 74.573  1.9161  76.754  3.3144  73.479  2.3483  87.487  1.8942 85.657  1.3708 1.829819       2.338196  
1 1 1 17 13 5  o 69.585  1.2166 49.228  1.6215  46.259  2.6713  50.961  2.0403  67.865  1.9681 71.304  1.4307 -3.438705      2.433151  
1 1 1 17 13 6  o 60.372  1.6724 36.717  1.9686  36.173  2.5101  37.587  3.1732  59.868  2.0963 60.875  2.6063 -1.006855      3.344745  
1 1 1 17 13 7  o 34.758  2.3865 12.182  1.6049  11.022  1.9933  14.321  2.7059  32.617  3.0555 36.899  3.6667 -4.281487      4.772969  
1 1 1 17 13 8  o 21.287  3.2576 5.5112  1.4226  2.9765  2.0014  8.0999  2.0226  15.550  5.3331 27.023  3.7423 -11.47370      6.515110  
1 1 1 17 14 0  o 154.056 2.2967 240.608 6.8988  249.757 8.9352  227.105 10.856  157.796 2.8333 150.315 3.6156 -0.000000      0.000000  
1 1 1 17 14 1  o 132.882 1.4406 177.368 3.8041  180.286 5.1230  173.780 5.6796  134.123 1.9098 131.641 2.1572 2.482330       2.881156  
1 1 1 17 14 2  o 58.426  0.9009 34.181  1.0501  34.201  1.4353  34.159  1.5402  58.447  1.2279 58.405  1.3185 0.4149628E-01  1.801754  
1 1 1 17 14 3  o 106.211 1.5489 114.404 2.8794  110.555 5.6157  115.777 3.3539  104.905 2.6766 107.516 1.5597 -2.610764      3.097854  
1 1 1 17 14 4  o 34.681  1.4644 11.600  0.9208  13.258  1.7651  10.979  1.0793  36.281  2.4326 33.082  1.6313 3.199718       2.928891  
1 1 1 17 14 5  o 49.083  1.4138 24.201  1.1994  24.363  2.4075  24.147  1.3833  49.109  2.4511 49.057  1.4099 0.5167770E-01  2.827676  
1 1 1 17 14 6  o 27.707  2.2437 7.8797  1.2413  8.5275  1.7918  7.2818  1.7213  28.816  3.1092 26.599  3.2358 2.216776       4.487431  
1 1 1 17 14 7  o 14.624  4.1741 1.5715  1.7901  1.0690  2.1899  2.5834  3.1078  12.903  5.2971 16.344  6.4525 -3.440634      8.348238  
1 1 1 17 14 8  o 15.924  3.7421 3.3168  1.4019  2.9553  2.0220  3.6514  1.9453  15.148  5.3442 16.700  5.2395 -1.552038      7.484222  
1 1 1 17 15 0  o 51.489  1.3985 25.997  1.3554  24.727  1.6452  28.681  2.3916  49.616  1.6620 53.361  2.2496 -0.000000      0.000000  
1 1 1 17 15 1  o 60.872  1.0878 36.997  1.3086  37.891  2.0229  36.354  1.7160  61.494  1.6448 60.249  1.4241 1.245441       2.175680  
1 1 1 17 15 2  o 84.385  1.4536 75.614  2.2065  82.286  2.6709  61.274  3.9157  90.649  1.4732 78.121  2.5062 12.52833       2.907142  
1 1 1 17 15 3  o 88.717  1.4817 79.633  2.1750  78.100  4.6188  80.070  2.4655  88.044  2.6230 89.389  1.3791 -1.344681      2.963454  
1 1 1 17 15 4  f 43.068  1.5724 18.659  1.3518  18.759  1.8576  18.546  1.9708  43.199  2.1501 42.937  2.2950 0.2618942      3.144814  
1 1 1 17 15 5  f 37.286  1.5487 14.161  0.9838  13.813  1.9992  14.272  1.1302  36.882  2.7102 37.689  1.4993 -0.8064613     3.097320  
1 1 1 17 15 6  o 33.820  2.0456 11.692  1.3786  11.240  1.8578  12.245  2.0564  33.122  2.8045 34.518  2.9788 -1.395096      4.091279  
1 1 1 17 15 7  o 18.903  3.6860 4.9111  1.7173  6.8356  2.0673  0.6273  3.0843  24.384  4.4000 13.422  5.9149 10.96182       7.372008  
1 1 1 17 15 8  o 39.666  1.7915 16.987  1.4013  19.294  1.9361  14.449  2.0307  42.782  2.2627 36.550  2.7780 6.231915       3.582903  
1 1 1 17 16 0  o 169.102 2.4819 288.543 8.2101  292.917 10.629  282.074 12.927  170.794 3.1140 167.411 3.8655 -0.000000      0.000000  
1 1 1 17 16 1  o 103.695 1.3073 107.686 2.7028  109.020 3.9935  106.560 3.6715  104.277 1.9149 103.112 1.7804 1.165039       2.614638  
1 1 1 17 16 2  o 36.034  1.2143 13.105  0.8613  13.502  1.1321  12.559  1.3270  36.697  1.5425 35.371  1.8759 1.325905       2.428665  
1 1 1 17 16 3  o 62.190  1.4749 39.235  1.4174  38.279  3.2922  39.453  1.5704  61.623  2.6713 62.756  1.2512 -1.132984      2.949779  
1 1 1 17 16 4  o 71.470  1.2332 51.363  1.7626  51.893  2.5093  50.846  2.4765  71.834  1.7466 71.107  1.7414 0.7270203      2.466363  
1 1 1 17 16 5  o 35.513  1.3450 12.362  0.8761  13.637  1.6329  11.846  1.0382  36.704  2.2244 34.321  1.5125 2.382809       2.689935  
1 1 1 17 16 6  o 9.0020  2.9965 -1.7406 1.3708  -2.0179 2.1994  -1.5645 1.7530  9.4500  4.4501 8.5540  4.0142 0.8959322      5.993046  
1 1 1 17 16 7  o 13.200  3.7521 1.6263  1.4991  1.4328  1.9690  1.8931  2.3121  12.625  5.0814 13.776  5.5220 -1.150126      7.504217  
1 1 1 17 17 0  o 38.099  1.6838 14.106  1.2045  12.924  1.4568  16.660  2.1415  35.730  2.0527 40.468  2.6697 -0.000000      0.000000  
1 1 1 17 17 1  o 36.312  1.6134 13.450  1.1412  12.401  1.7924  14.165  1.4799  35.076  2.5550 37.548  1.9707 -2.471573      3.226736  
1 1 1 17 17 2  o 47.360  1.0334 22.472  0.9729  22.379  1.3046  22.588  1.4604  47.256  1.3804 47.464  1.5384 -0.2080879     2.066877  
1 1 1 17 17 3  f 15.088  3.2754 1.9159  0.9469  3.4666  2.0152  1.4764  1.0727  18.038  5.2626 12.137  3.9011 5.900845       6.550850  
1 1 1 17 17 4  o 58.005  1.0786 33.137  1.1631  35.628  2.1046  32.041  1.3956  59.495  1.7688 56.515  1.2348 2.980087       2.157106  
1 1 1 17 17 5  o 43.431  1.3037 18.753  0.9866  19.704  1.9758  18.436  1.1387  44.043  2.2430 42.819  1.3296 1.223549       2.607498  
1 1 1 17 17 6  o 36.949  1.4382 12.962  0.9668  16.422  1.8755  11.710  1.1283  39.931  2.3485 33.966  1.6609 5.964352       2.876437  
1 1 1 17 17 7  o 19.548  3.6257 4.8359  1.4114  4.3422  1.8121  5.5973  2.2504  18.522  4.8390 20.574  5.4006 -2.051491      7.251331  
1 1 1 17 18 0  o 56.970  1.5414 34.058  1.5957  36.372  1.9388  29.200  2.8093  60.200  1.6128 53.741  2.6271 -0.000000      0.000000  
1 1 1 17 18 1  o 64.465  1.1405 41.574  1.4678  43.496  2.1571  39.918  2.0029  65.845  1.6380 63.084  1.5875 2.760231       2.281076  
1 1 1 17 18 2  o 66.363  0.9719 44.398  1.2707  45.522  1.6711  42.859  1.9564  67.383  1.2400 65.343  1.4970 2.039383       1.943875  
1 1 1 17 18 3  o 59.584  1.3711 35.754  1.2954  35.831  2.9274  35.735  1.4445  59.481  2.4607 59.687  1.2100 -0.2055931     2.742164  
1 1 1 17 18 4  o 65.693  1.2934 43.558  1.6917  43.989  2.5200  43.204  2.2824  65.958  1.9103 65.427  1.7442 0.5310135      2.586806  
1 1 1 17 18 5  o 31.051  1.8030 9.8433  1.1157  10.677  1.6660  9.1658  1.5024  32.223  2.5851 29.879  2.5141 2.344519       3.606039  
1 1 1 17 18 6  f 13.667  3.6280 1.9673  1.3006  2.2745  2.1888  1.7997  1.6170  14.370  5.4778 12.964  4.7584 1.406568       7.255944  
1 1 1 17 18 7  o 17.393  3.6070 3.8171  1.4588  1.8658  1.9476  6.3114  2.2019  12.836  5.0951 21.951  5.1070 -9.115489      7.214031  
1 1 1 17 19 0  o 48.790  1.4481 23.774  1.3434  23.194  1.6586  24.882  2.2907  47.994  1.7328 49.587  2.3207 -0.000000      0.000000  
1 1 1 17 19 1  o 97.320  1.0497 95.148  2.0432  94.415  2.8861  95.885  2.8929  96.943  1.4886 97.697  1.4806 -0.7538528     2.099491  
1 1 1 17 19 2  o 96.244  1.1322 93.265  2.1632  94.306  2.8973  91.955  3.2516  96.884  1.4952 95.604  1.7006 1.280655       2.264440  
1 1 1 17 19 3  o 34.094  2.0678 11.878  0.9504  11.928  2.6122  11.871  1.0203  33.840  3.8597 34.348  1.4852 -0.5087128     4.135620  
1 1 1 17 19 4  o 42.238  1.6470 18.099  1.3872  19.051  2.0591  17.307  1.8772  43.234  2.3813 41.242  2.2759 1.991745       3.293987  
1 1 1 17 19 5  o 33.272  1.7559 11.306  1.1546  12.495  1.8063  10.484  1.5015  34.673  2.6047 31.871  2.3556 2.802734       3.511895  
1 1 1 17 19 6  o 29.246  1.9587 9.0759  1.1302  9.5756  1.7647  8.7285  1.4717  29.787  2.9622 28.704  2.5635 1.082237       3.917414  
1 1 1 17 20 0  f 46.542  1.3206 21.917  1.1919  22.150  1.5248  21.550  1.9112  46.911  1.6295 46.173  2.0787 -0.000000      0.000000  
1 1 1 17 20 1  o 51.542  0.9281 26.641  0.9559  27.497  1.3863  25.865  1.3198  52.329  1.3247 50.756  1.3002 1.573196       1.856108  
1 1 1 17 20 2  o 56.462  0.9606 31.984  1.0697  31.586  1.3968  32.547  1.6633  56.065  1.2457 56.860  1.4627 -0.7942238     1.921237  
1 1 1 17 20 3  o 29.672  2.1806 8.5257  1.2409  11.105  2.1633  7.2605  1.5150  32.748  3.3029 26.596  2.8480 6.151693       4.361250  
1 1 1 17 20 4  o 14.828  3.5198 2.3874  1.2145  2.5732  1.9168  2.2628  1.5699  15.287  5.2195 14.369  4.7237 0.9181290      7.039626  
1 1 1 17 20 5  o 28.359  2.2586 8.7495  1.2416  6.3602  1.7360  11.251  1.7763  24.071  3.6060 32.647  2.7205 -8.576338      4.517143  
1 1 1 17 20 6  o 12.800  3.4369 1.9216  1.2145  1.9334  1.7034  1.9095  1.7322  12.818  4.8480 12.783  4.8729 0.3526592E-01  6.873738  
1 1 1 17 21 0  f 30.315  1.8820 9.2586  1.0587  8.8098  1.2833  10.215  1.8733  29.324  2.2131 31.307  3.0448 -0.000000      0.000000  
1 1 1 17 21 1  o 35.507  1.0824 12.698  0.7668  12.676  1.0486  12.724  1.1243  35.482  1.4776 35.531  1.5822 -0.4917908E-01 2.164842  
1 1 1 17 21 2  o 7.3287  2.3326 -0.4143 0.7066  -0.4054 0.9167  -0.4272 1.1090  6.9480  3.1301 7.7095  3.4593 -0.7615199     4.665231  
1 1 1 17 21 3  f 13.714  3.7696 1.5730  1.3830  2.1037  2.5378  1.3488  1.6494  15.016  5.8562 12.412  4.7482 2.604737       7.539252  
1 1 1 17 21 4  o 36.123  1.6676 13.585  1.2007  13.308  1.7607  13.826  1.6415  35.714  2.4650 36.532  2.2467 -0.8173332     3.335257  
1 1 1 17 21 5  f 16.487  3.2092 3.3882  1.0915  3.5095  1.5637  3.2729  1.5242  16.771  4.5478 16.203  4.5293 0.5686226      6.418500  
1 1 1 17 22 0  o 86.792  1.4107 75.063  2.3503  72.464  2.9196  79.847  3.9618  84.797  1.7231 88.786  2.2342 -0.000000      0.000000  
1 1 1 17 22 1  o 27.966  1.3622 7.9992  0.7555  8.3905  1.0209  7.5255  1.1233  28.761  1.7748 27.170  2.0671 1.591053       2.724467  
1 1 1 17 22 2  o 62.026  1.3850 39.232  1.6822  39.094  2.1686  39.440  2.6655  62.017  1.7484 62.035  2.1484 -0.1799011E-01 2.769955  
1 1 1 17 22 3  f 31.926  2.4634 11.588  1.3390  9.9224  2.5804  12.202  1.5663  29.553  4.3657 34.299  2.2834 -4.745707      4.926763  
1 1 1 17 22 4  o 8.6317  2.8051 -0.6503 1.1014  -0.4125 1.6492  -0.8417 1.4798  9.1215  4.1449 8.1420  3.7808 0.9795446      5.610245  
1 1 1 17 23 0  o 46.507  1.3000 21.726  1.1684  20.985  1.4704  22.994  1.9244  45.522  1.6196 47.492  2.0340 -0.000000      0.000000  
1 1 1 17 23 1  o 16.464  2.0801 2.8860  0.6667  2.4715  0.8982  3.3944  0.9949  14.983  3.1022 17.945  2.7720 -2.961733      4.160217  
1 1 1 17 23 2  f 8.7158  2.6170 -0.1757 0.7300  -0.6560 0.8511  1.1610  1.4199  6.1408  2.8576 11.291  4.3851 -5.149980      5.234018  
1 1 1 17 23 3  o 12.616  3.6094 1.4392  1.2701  2.1552  2.5052  1.1915  1.4735  13.974  5.6892 11.257  4.4433 2.717561       7.218736  
1 1 1 17 23 4  o 11.524  3.1968 1.3055  1.1207  0.4889  1.6572  1.9936  1.5213  10.197  4.4144 12.852  4.6252 -2.655154      6.393697  
1 1 1 17 24 0  o 26.889  2.9838 8.6064  1.0450  8.8798  1.1622  7.4521  2.3881  29.349  1.9988 24.428  5.6229 -0.000000      0.000000  
1 1 1 17 24 1  o 47.740  0.9433 23.123  0.8998  22.340  1.2394  23.996  1.3083  46.893  1.3215 48.586  1.3464 -1.692333      1.886578  
1 1 1 17 24 2  o 14.200  3.4708 2.5034  1.1775  2.7550  1.9082  2.3486  1.4964  14.619  5.1882 13.781  4.6118 0.8372374      6.941603  
1 1 1 17 25 0  o 49.929  1.6190 26.279  1.2944  26.653  1.4592  24.898  2.8034  51.289  1.4250 48.569  2.9077 -0.000000      0.000000  
1 1 1 18 1  0  o 120.480 3.1350 145.632 7.5428  145.632 7.5428  145.632 7.5428  120.480 3.1350 120.480 3.1350 -0.000000      0.000000  
1 1 1 18 1  1  o 62.100  0.9642 38.600  1.1968  37.090  1.6941  40.104  1.6909  60.887  1.3912 63.314  1.3354 -2.426708      1.928354  
1 1 1 18 1  2  o 138.367 2.0909 190.972 5.3015  189.668 6.3252  194.052 9.7199  137.633 2.2978 139.100 3.4939 -1.466797      4.181757  
1 1 1 18 1  3  o 150.026 2.6523 227.198 7.8876  236.696 10.609  215.460 11.794  153.595 3.4537 146.457 4.0264 7.138733       5.304680  
1 1 1 18 1  4  o 107.031 1.3162 114.795 2.8059  115.279 3.8049  114.217 4.1545  107.287 1.7732 106.775 1.9455 0.5119476      2.632318  
1 1 1 18 1  5  o 57.616  1.3465 34.227  1.4853  37.231  1.8989  29.493  2.3840  60.984  1.5569 54.248  2.1973 6.736427       2.692967  
1 1 1 18 1  6  o 69.118  1.0896 47.804  1.5035  51.978  2.1608  43.886  2.0934  72.043  1.4996 66.192  1.5813 5.850868       2.179289  
1 1 1 18 1  7  o 39.597  1.3572 15.673  1.0690  18.153  1.5692  13.526  1.4602  42.512  1.8456 36.683  1.9904 5.829212       2.714343  
1 1 1 18 1  8  o 20.750  3.0897 4.6739  1.2324  5.0719  1.8870  4.3779  1.6274  21.468  4.5353 20.031  4.1971 1.437271       6.179375  
1 1 1 18 1  9  o 28.620  2.1835 8.6537  1.2439  9.5494  1.8740  7.9483  1.6631  29.906  3.1331 27.334  3.0421 2.572357       4.367047  
1 1 1 18 2  0  o 202.339 5.4833 411.844 22.153  411.844 22.153  411.844 22.153  202.339 5.4833 202.339 5.4833 -0.000000      0.000000  
1 1 1 18 2  1  o 183.499 2.3719 337.312 8.6869  332.804 11.875  342.501 12.741  182.196 3.2588 184.803 3.4472 -2.607330      4.743759  
1 1 1 18 2  2  o 48.922  1.2248 23.524  1.0921  22.939  1.2922  24.985  2.0429  47.884  1.3493 49.960  2.0445 -2.076138      2.449646  
1 1 1 18 2  3  o 133.362 1.9743 177.239 5.1677  183.432 8.1965  173.152 6.6577  135.259 3.0299 131.466 2.5321 3.792664       3.948660  
1 1 1 18 2  4  o 40.598  1.0410 16.543  0.8420  17.076  1.1527  15.933  1.2328  41.303  1.3954 39.893  1.5452 1.410652       2.082012  
1 1 1 18 2  5  o 80.968  1.1363 65.666  1.8392  66.802  2.5766  64.485  2.6262  81.684  1.5772 80.252  1.6362 1.432594       2.272614  
1 1 1 18 2  6  o 75.518  1.7329 57.770  2.3669  56.058  4.3849  58.474  2.8117  74.656  2.9367 76.381  1.8406 -1.725548      3.465842  
1 1 1 18 2  7  o 38.943  1.4310 14.992  1.0878  16.412  1.7725  14.134  1.3778  40.378  2.1948 37.508  1.8367 2.870411       2.861965  
1 1 1 18 2  8  o 50.025  1.3960 25.143  1.3906  27.481  2.0898  23.286  1.8628  52.085  2.0062 47.965  1.9419 4.120403       2.792067  
1 1 1 18 2  9  o 14.192  3.5596 2.0283  1.3715  0.5535  1.9003  3.6318  1.9815  11.217  4.7882 17.167  5.2685 -5.949287      7.119284  
1 1 1 18 3  0  o 19.784  2.8523 4.3720  0.9908  3.7199  1.4061  5.0151  1.3963  17.741  4.5943 21.826  3.3816 -0.000000      0.000000  
1 1 1 18 3  1  o 145.752 2.3376 214.217 6.4317  216.776 7.9113  209.230 11.045  147.107 2.6890 144.397 3.8246 2.709824       4.675254  
1 1 1 18 3  2  o 56.278  0.9553 31.585  1.0729  28.845  1.4754  34.660  1.5630  53.696  1.3738 58.860  1.3278 -5.164757      1.910573  
1 1 1 18 3  3  o 129.399 1.9337 167.368 4.8832  169.916 7.8411  165.753 6.2412  130.169 3.0119 128.628 2.4261 1.541306       3.867444  
1 1 1 18 3  4  o 38.119  1.2016 14.562  0.9154  15.071  1.2879  14.043  1.3014  38.794  1.6599 37.445  1.7377 1.348541       2.403148  
1 1 1 18 3  5  f 76.439  1.1193 58.438  1.7102  60.969  2.4669  56.096  2.3729  78.031  1.5807 74.848  1.5852 3.183189       2.238617  
1 1 1 18 3  6  o 106.303 1.3534 113.613 2.8682  118.154 3.9526  108.562 4.1685  108.567 1.8204 104.040 2.0033 4.526917       2.706844  
1 1 1 18 3  7  o 76.951  1.3628 59.748  2.0696  60.833  2.7284  58.278  3.1759  77.814  1.7532 76.089  2.0870 1.724915       2.725631  
1 1 1 18 3  8  o 30.023  2.0883 9.3004  1.2452  8.9306  1.8507  9.6062  1.6831  29.421  3.1453 30.625  2.7479 -1.204245      4.176549  
1 1 1 18 3  9  o 9.9879  3.1038 -0.0876 1.1457  0.7037  1.9369  -0.5135 1.4210  11.491  4.8669 8.4844  3.8533 3.006906       6.207629  
1 1 1 18 4  0  o 149.337 2.7004 223.812 8.0502  224.682 11.567  222.995 11.211  149.611 3.8715 149.063 3.7657 -0.000000      0.000000  
1 1 1 18 4  1  o 76.394  1.3318 59.337  1.9529  61.962  2.4700  54.962  3.1893  78.693  1.5694 74.095  2.1522 4.597725       2.663634  
1 1 1 18 4  2  o 288.623 3.5654 838.577 20.474  841.263 27.607  835.294 30.520  289.231 4.7725 288.015 5.2983 1.215790       7.130788  
1 1 1 18 4  3  o 122.281 1.8808 149.701 4.4845  150.753 7.2033  149.035 5.7305  122.599 2.9378 121.964 2.3493 0.6351242      3.761569  
1 1 1 18 4  4  o 153.043 1.8286 235.013 5.5965  233.277 7.8440  236.813 7.9872  152.470 2.5723 153.616 2.5997 -1.145477      3.657254  
1 1 1 18 4  5  o 113.940 1.4116 130.188 3.2050  130.612 4.3546  129.687 4.7344  114.155 1.9073 113.725 2.0815 0.4298172      2.823224  
1 1 1 18 4  6  o 10.501  3.0219 0.4561  0.9936  0.0038  1.6009  0.7396  1.2673  10.319  4.3995 10.684  4.1441 -0.3648329     6.043893  
1 1 1 18 4  7  o 43.370  1.6070 18.970  1.3914  18.816  1.9084  19.144  2.0331  43.193  2.2091 43.546  2.3345 -0.3530769     3.214029  
1 1 1 18 4  8  o 18.683  3.6659 3.9068  1.4189  4.0905  2.0228  3.7288  1.9909  19.100  5.1692 18.266  5.1994 0.8346558      7.331769  
1 1 1 18 4  9  o 19.113  3.3546 4.4360  1.3144  5.7853  1.8557  3.0773  1.8621  22.331  4.3086 15.894  5.1429 6.436786       6.709248  
1 1 1 18 5  0  f 351.666 6.4883 1251.74 45.472  1249.22 66.416  1253.96 62.388  351.196 9.4709 352.137 8.8710 -0.000000      0.000000  
1 1 1 18 5  1  o 250.719 4.3391 631.452 21.758  631.452 21.758  ?       ?       250.719 4.3391 ?       ?      ?              ?         
1 1 1 18 5  2  o 112.929 1.4396 127.321 3.2424  123.309 4.3969  132.102 4.8005  110.988 1.9808 114.870 2.0895 -3.882294      2.879191  
1 1 1 18 5  3  o 92.509  1.5943 85.932  2.8031  85.170  4.7655  86.335  3.4661  92.165  2.5853 92.852  1.8665 -0.6873703     3.188653  
1 1 1 18 5  4  o 64.118  1.0584 41.147  1.3567  41.579  1.9500  40.742  1.8888  64.444  1.5129 63.793  1.4804 0.6505966      2.116735  
1 1 1 18 5  5  o 59.337  1.1468 35.249  1.3604  36.320  1.9598  34.253  1.8898  60.206  1.6276 58.468  1.6161 1.737705       2.293660  
1 1 1 18 5  6  o 62.538  1.5606 38.473  1.8162  37.089  2.1796  41.617  3.2851  60.794  1.7926 64.282  2.5552 -3.488457      3.121296  
1 1 1 18 5  7  o 70.114  1.3026 49.659  1.8179  51.536  2.4824  47.488  2.6695  71.574  1.7341 68.653  1.9442 2.920914       2.605209  
1 1 1 18 5  8  o 34.509  2.0485 12.305  1.4034  13.638  1.9539  10.884  2.0170  36.519  2.6752 32.499  3.1031 4.019211       4.097096  
1 1 1 18 5  9  o 15.947  3.7373 3.0800  1.3969  2.4750  1.8853  3.8164  2.0800  14.518  5.1565 17.376  5.4112 -2.857240      7.474648  
1 1 1 18 6  0  o 88.404  1.6815 78.286  2.9647  76.674  4.0764  80.096  4.3197  87.441  2.3346 89.367  2.4207 -0.000000      0.000000  
1 1 1 18 6  1  o 171.488 2.9034 294.702 9.9580  294.702 9.9580  ?       ?       171.488 2.9034 ?       ?      ?              ?         
1 1 1 18 6  2  o 153.481 1.9022 236.280 5.8266  239.611 8.0141  232.544 8.4862  154.641 2.5912 152.321 2.7856 2.320770       3.804474  
1 1 1 18 6  3  o 167.355 2.4277 278.731 7.7223  290.647 13.285  272.650 9.4903  169.898 3.9097 164.813 2.8791 5.085388       4.855391  
1 1 1 18 6  4  o 147.877 1.7773 219.264 5.2555  222.751 7.5126  215.921 7.3549  149.027 2.5205 146.727 2.5063 2.300278       3.554525  
1 1 1 18 6  5  o 31.444  1.9038 10.118  1.1751  8.7190  1.7583  11.246  1.5797  29.426  2.9877 33.463  2.3603 -4.037197      3.807579  
1 1 1 18 6  6  o 55.502  1.6763 31.079  1.7262  31.185  2.0857  30.848  3.0754  55.724  1.8715 55.280  2.7817 0.4444656      3.352645  
1 1 1 18 6  7  o 86.723  1.3449 75.951  2.3243  78.103  3.1826  73.492  3.4024  88.074  1.8068 85.371  1.9927 2.702583       2.689861  
1 1 1 18 6  8  o 15.192  3.6290 2.4280  1.3202  1.9917  1.8809  2.8518  1.8534  14.262  5.1419 16.122  5.1223 -1.859477      7.257914  
1 1 1 18 6  9  o 16.341  3.5028 3.2308  1.3523  1.6133  1.9090  4.8598  1.9158  12.785  5.0540 19.897  4.8513 -7.111607      7.005606  
1 1 1 18 7  0  o 64.088  1.4438 41.238  1.8418  40.956  2.6967  41.486  2.5215  63.873  2.1161 64.304  1.9647 -0.000000      0.000000  
1 1 1 18 7  1  o 107.318 1.3016 115.847 2.7065  117.628 3.4399  112.953 4.3849  108.419 1.5864 106.217 2.0641 2.201820       2.603299  
1 1 1 18 7  2  o 185.009 2.2965 343.780 8.4684  346.042 11.530  341.130 12.478  185.700 3.1044 184.318 3.3850 1.382599       4.593034  
1 1 1 18 7  3  o 183.425 2.6882 338.860 9.3676  338.927 15.967  338.825 11.568  183.232 4.3569 183.617 3.1500 -0.3847961     5.376347  
1 1 1 18 7  4  o 144.199 1.7794 208.348 5.1294  213.359 7.3946  203.701 7.1212  145.866 2.5347 142.532 2.4981 3.334122       3.558849  
1 1 1 18 7  5  o 106.420 1.4213 113.249 3.0197  108.486 4.1214  118.771 4.4369  104.015 1.9812 108.825 2.0386 -4.810143      2.842672  
1 1 1 18 7  6  o 37.407  2.9270 14.131  2.1898  14.131  2.1898  ?       ?       37.407  2.9270 ?       ?      ?              ?         
1 1 1 18 7  7  o 38.447  1.7853 15.069  1.3639  13.479  1.9626  16.555  1.8968  36.438  2.6932 40.455  2.3443 -4.017784      3.570580  
1 1 1 18 7  8  o 51.228  1.4853 26.808  1.5167  28.325  2.1047  25.169  2.1876  52.787  1.9936 49.669  2.2022 3.117203       2.970555  
1 1 1 18 7  9  f 15.256  3.2231 2.3847  1.3607  -0.6145 1.9269  5.3678  1.9217  9.6048  4.4019 20.907  4.7092 -11.30200      6.446177  
1 1 1 18 8  0  o 214.730 3.6996 464.418 15.698  459.901 23.950  467.821 20.785  213.715 5.6117 215.744 4.8224 -0.000000      0.000000  
1 1 1 18 8  1  f 91.670  1.0844 83.619  1.9614  81.285  2.5554  86.965  3.0600  90.128  1.4177 93.212  1.6414 -3.084694      2.168892  
1 1 1 18 8  2  o 75.225  1.3554 56.810  1.9224  57.071  2.3571  56.289  3.3221  75.505  1.5609 74.945  2.2163 0.5599747      2.710842  
1 1 1 18 8  3  o 118.615 1.6847 139.214 3.4507  144.892 6.9974  137.390 3.9665  120.104 2.9131 117.125 1.6933 2.978722       3.369446  
1 1 1 18 8  4  o 79.421  1.2253 63.680  1.8305  61.679  3.1592  64.692  2.2460  78.452  2.0134 80.390  1.3970 -1.937820      2.450599  
1 1 1 18 8  5  o 57.949  1.6617 34.740  1.8496  38.302  2.3869  29.387  2.9260  61.815  1.9307 54.084  2.7051 7.731007       3.323407  
1 1 1 18 8  6  o 55.705  1.7855 27.708  1.8252  23.037  2.1275  40.734  3.5526  47.865  2.2224 63.545  2.7953 -15.68014      3.571101  
1 1 1 18 8  7  o 30.317  2.7401 9.4235  1.6540  8.7919  2.2149  10.220  2.4869  29.197  3.7931 31.437  3.9554 -2.239964      5.480226  
1 1 1 18 8  8  o 21.648  3.3677 5.3907  1.4208  4.5249  2.0697  6.1623  1.9540  19.736  5.1785 23.561  4.3068 -3.824648      6.735376  
1 1 1 18 8  9  o 13.536  3.6361 2.1828  1.3600  2.1865  1.9226  2.1792  1.9241  13.543  5.1422 13.529  5.1421 0.1361942E-01  7.272104  
1 1 1 18 9  0  o 108.781 2.6508 118.710 5.7595  118.710 5.7595  118.710 5.7595  108.781 2.6508 108.781 2.6508 -0.000000      0.000000  
1 1 1 18 9  1  o 139.740 1.6035 195.095 4.3612  193.079 5.5477  198.355 7.0562  138.833 1.9980 140.646 2.5085 -1.813934      3.206934  
1 1 1 18 9  2  o 95.489  1.6410 91.291  2.8756  91.083  3.4386  91.776  5.2443  95.359  1.8030 95.619  2.7423 -0.2597046     3.281922  
1 1 1 18 9  3  o 52.224  1.6046 28.137  1.2769  26.109  2.9828  28.592  1.4129  50.998  2.9244 53.450  1.3217 -2.452553      3.209223  
1 1 1 18 9  4  o 28.715  1.7576 8.1206  0.9610  8.8145  1.6614  7.7717  1.1782  29.600  2.8064 27.830  2.1167 1.769997       3.515150  
1 1 1 18 9  5  o 91.992  1.3240 84.794  2.4246  84.108  3.2685  85.633  3.6153  91.591  1.7843 92.394  1.9565 -0.8024597     2.647929  
1 1 1 18 9  6  o 30.325  3.0432 10.570  1.5747  12.406  1.9423  7.0492  2.6899  35.045  2.7711 25.606  5.4189 9.439014       6.086354  
1 1 1 18 9  7  o 11.689  3.1915 0.7536  1.1414  -0.4397 1.6364  1.8843  1.5930  9.5976  4.2586 13.780  4.7548 -4.182333      6.383078  
1 1 1 18 9  8  o 19.053  3.3938 4.2014  1.2862  4.0957  1.7149  4.3373  1.9446  18.874  4.5826 19.232  5.0072 -0.3579025     6.787629  
1 1 1 18 9  9  o 13.669  3.5233 2.1190  1.4157  3.7123  1.9050  0.1537  2.1156  16.673  5.1758 10.664  4.7818 6.008458       7.046579  
1 1 1 18 10 0  o 40.783  3.0252 16.941  2.4404  16.941  2.4404  16.941  2.4404  40.783  3.0252 40.783  3.0252 -0.000000      0.000000  
1 1 1 18 10 1  o 54.198  0.9213 29.150  0.9937  26.988  1.3265  31.915  1.5001  51.928  1.2772 56.468  1.3282 -4.540195      1.842697  
1 1 1 18 10 2  o 123.675 1.7420 153.996 3.8155  154.655 4.4642  152.211 7.3494  124.258 1.7964 123.093 2.9853 1.164589       3.484090  
1 1 1 18 10 3  o 116.201 1.7092 137.337 3.4538  131.433 6.7859  139.401 4.0123  114.412 2.9656 117.989 1.7003 -3.577660      3.418417  
1 1 1 18 10 4  o 27.462  2.1363 7.5997  1.0464  7.5730  1.9959  7.6099  1.2288  27.388  3.6437 27.536  2.2311 -0.1488094     4.272570  
1 1 1 18 10 5  o 36.909  1.6433 13.635  1.2065  15.796  1.7737  11.774  1.6460  39.625  2.2381 34.193  2.4068 5.431133       3.286658  
1 1 1 18 10 6  o 33.435  2.4282 11.453  1.5505  11.515  1.9305  11.341  2.6028  33.673  2.8665 33.197  3.9203 0.4757080      4.856464  
1 1 1 18 10 7  o 19.701  3.2103 4.3366  1.2350  3.8419  1.8738  4.7166  1.6422  18.547  4.9554 20.856  4.0826 -2.308529      6.420586  
1 1 1 18 10 8  o 13.814  3.5806 1.9072  1.3717  3.1125  1.9283  0.6724  1.9518  16.089  5.2351 11.539  4.8863 4.549991       7.161157  
1 1 1 18 11 0  o 196.103 4.3185 386.990 16.919  386.990 16.919  386.990 16.919  196.103 4.3185 196.103 4.3185 -0.000000      0.000000  
1 1 1 18 11 1  o 42.494  1.0496 17.928  0.8785  17.264  1.1376  18.910  1.3828  41.530  1.3696 43.458  1.5910 -1.928028      2.099257  
1 1 1 18 11 2  o 78.227  1.0288 60.036  1.5775  55.580  2.0092  67.197  2.5473  74.523  1.3480 81.931  1.5545 -7.407928      2.057611  
1 1 1 18 11 3  o 77.693  1.3024 59.652  1.7207  62.156  3.5700  58.895  1.9638  78.690  2.2684 76.697  1.2803 1.993103       2.604775  
1 1 1 18 11 4  o 54.877  1.4143 29.520  1.5292  34.102  2.4315  26.521  1.9668  58.316  2.0848 51.439  1.9118 6.877258       2.828627  
1 1 1 18 11 5  o 14.620  3.3914 1.7185  1.3878  -1.1057 2.1537  3.7237  1.8147  10.538  4.7699 18.701  4.8223 -8.162196      6.782837  
1 1 1 18 11 6  o 20.886  3.7780 4.8619  1.5492  5.1333  1.9285  4.3681  2.6011  21.806  4.5687 19.966  6.0182 1.840618       7.555902  
1 1 1 18 11 7  o 16.679  4.0241 2.8079  1.5379  2.4075  1.8781  3.6227  2.6793  15.191  5.1666 18.168  6.1710 -2.976333      8.048260  
1 1 1 18 11 8  o 16.675  3.6891 3.4305  1.3663  3.2292  1.9059  3.6433  1.9597  16.218  5.1986 17.132  5.2358 -0.9135647     7.378273  
1 1 1 18 12 0  o 34.552  2.9697 12.224  2.0231  12.224  2.0231  12.224  2.0231  34.552  2.9697 34.552  2.9697 -0.000000      0.000000  
1 1 1 18 12 1  o 98.863  1.1756 98.826  2.2915  104.692 3.0524  91.252  3.4685  102.270 1.4923 95.457  1.8168 6.812561       2.351146  
1 1 1 18 12 2  o 76.711  0.9892 58.917  1.5061  58.916  2.0098  58.918  2.2747  76.716  1.3099 76.705  1.4828 0.1028442E-01  1.978472  
1 1 1 18 12 3  o 130.774 1.9321 171.058 4.8394  174.966 8.1514  168.930 6.0139  131.824 3.0918 129.724 2.3180 2.100540       3.864187  
1 1 1 18 12 4  o 89.744  1.1974 80.212  2.0941  83.232  3.3931  78.353  2.6615  91.072  1.8629 88.416  1.5051 2.655785       2.394892  
1 1 1 18 12 5  o 75.603  1.2112 57.220  1.7149  57.783  3.0167  56.951  2.0845  75.830  1.9891 75.377  1.3827 0.4526978      2.422499  
1 1 1 18 12 6  o 21.400  3.3805 4.9988  1.4024  4.8047  2.1273  5.1479  1.8650  20.928  5.1179 21.872  4.4180 -0.9439545     6.760998  
1 1 1 18 12 7  o 41.190  2.0962 17.704  1.6285  17.924  2.0059  17.278  2.7892  41.826  2.3979 40.554  3.4389 1.271488       4.192371  
1 1 1 18 12 8  o 8.9426  2.9605 -1.2565 1.3412  -0.5868 1.7376  -2.2435 2.1094  9.2171  4.2060 8.6682  4.1674 0.5489349      5.920947  
1 1 1 18 13 0  o 5.4607  2.7607 -2.1868 1.2292  -2.5025 1.6808  -1.8237 1.8024  5.0797  3.6675 5.8417  4.1274 -0.000000      0.000000  
1 1 1 18 13 1  o 92.379  1.1015 85.665  2.0046  86.524  2.6247  84.462  3.1053  92.951  1.4119 91.808  1.6912 1.143227       2.203088  
1 1 1 18 13 2  o 22.018  1.9702 4.8552  0.8586  4.7357  1.1291  5.0190  1.3219  21.706  2.6009 22.329  2.9601 -0.6229725     3.940368  
1 1 1 18 13 3  o 18.919  3.6389 3.8665  1.4170  2.9297  2.2995  4.4400  1.7993  17.301  5.7169 20.536  4.5038 -3.234209      7.277843  
1 1 1 18 13 4  o 56.459  1.1918 32.250  1.2405  31.286  2.2235  32.686  1.4947  55.804  1.9922 57.114  1.3086 -1.310177      2.383552  
1 1 1 18 13 5  o 14.757  3.2582 2.2544  0.9930  2.0082  1.9615  2.3392  1.1514  14.707  5.2560 14.808  3.8519 -0.1017227     6.516349  
1 1 1 18 13 6  o 22.789  2.9350 5.7824  1.2645  4.4208  1.9329  6.8012  1.6719  19.921  4.8827 25.657  3.2583 -5.735247      5.870017  
1 1 1 18 13 7  o 13.786  3.9011 1.3564  1.6180  0.5984  2.0776  2.5245  2.5792  11.925  5.0451 15.646  5.9515 -3.721067      7.802167  
1 1 1 18 13 8  o 14.807  3.6467 2.7488  1.3091  2.3578  1.6969  3.3237  2.0576  13.820  4.8937 15.794  5.4078 -1.974609      7.293343  
1 1 1 18 14 0  o 60.470  1.3507 37.059  1.5620  37.943  1.9617  35.526  2.5822  61.507  1.5971 59.433  2.1788 -0.000000      0.000000  
1 1 1 18 14 1  o 126.794 1.4208 161.316 3.5561  161.831 4.6720  160.607 5.4828  127.064 1.8384 126.525 2.1667 0.5391083      2.841551  
1 1 1 18 14 2  o 52.657  1.0628 27.855  1.1132  28.693  1.5109  26.859  1.6463  53.532  1.4112 51.783  1.5896 1.748913       2.125650  
1 1 1 18 14 3  o 46.648  1.7122 22.238  1.1575  21.439  2.9029  22.390  1.2621  46.029  3.1533 47.267  1.3351 -1.238049      3.424315  
1 1 1 18 14 4  o 74.423  1.1403 55.218  1.5990  56.575  2.7894  54.554  1.9515  75.062  1.8580 73.784  1.3225 1.278542       2.280620  
1 1 1 18 14 5  o 16.234  3.0426 2.5573  0.9570  3.8011  1.7179  1.9976  1.1524  18.723  4.6119 13.745  3.9699 4.977848       6.085240  
1 1 1 18 14 6  o 46.463  1.6114 21.993  1.4917  22.622  2.0412  21.271  2.1854  47.215  2.1615 45.710  2.3905 1.505615       3.222878  
1 1 1 18 14 7  o 16.120  3.7201 3.2304  1.5286  4.4497  1.9100  1.0577  2.5496  19.189  4.9467 13.051  5.5577 6.138298       7.440294  
1 1 1 18 14 8  o 11.495  3.3538 1.1511  1.2566  0.7309  1.7540  1.5943  1.8013  10.749  4.5947 12.240  4.8869 -1.490382      6.707678  
1 1 1 18 15 0  o 36.562  1.9978 13.639  1.3593  13.635  1.6662  13.648  2.3503  36.681  2.2897 36.444  3.2745 -0.000000      0.000000  
1 1 1 18 15 1  o 69.756  0.9619 48.657  1.3311  48.172  1.7694  49.289  2.0205  69.363  1.2755 70.150  1.4401 -0.7873840     1.923742  
1 1 1 18 15 2  o 37.505  1.2792 14.280  0.9395  15.001  1.2290  13.266  1.4573  38.674  1.5889 36.336  2.0053 2.337494       2.558465  
1 1 1 18 15 3  o 43.557  1.7590 18.694  1.1205  19.712  2.8422  18.507  1.2193  44.144  3.2193 42.971  1.4187 1.172352       3.518028  
1 1 1 18 15 4  o 63.348  1.1890 40.368  1.5027  40.134  2.2006  40.572  2.0570  63.164  1.7420 63.533  1.6188 -0.3689003     2.378053  
1 1 1 18 15 5  o 53.062  1.2773 28.146  1.1811  28.915  2.3526  27.888  1.3657  53.432  2.2015 52.692  1.2959 0.7397079      2.554605  
1 1 1 18 15 6  o 19.569  3.2706 4.3483  1.2613  3.9947  1.8360  4.6644  1.7358  18.706  4.8631 20.433  4.3745 -1.726717      6.541115  
1 1 1 18 15 7  o 22.303  3.9472 6.2991  1.6436  6.2108  1.9403  6.5235  3.0926  23.029  4.3709 21.576  6.5740 1.452740       7.894428  
1 1 1 18 16 0  o 49.943  1.5874 25.061  1.3753  24.947  1.5927  25.393  2.7267  49.831  1.6018 50.054  2.7411 -0.000000      0.000000  
1 1 1 18 16 1  o 130.998 1.4446 173.399 3.7521  180.668 5.0512  164.452 5.6043  134.126 1.8830 127.869 2.1914 6.257294       2.889288  
1 1 1 18 16 2  o 79.389  1.0636 63.834  1.6711  69.835  2.2798  56.866  2.4565  83.481  1.3655 75.297  1.6312 8.183121       2.127290  
1 1 1 18 16 3  o 41.296  1.7532 16.553  1.0963  18.268  2.6902  16.212  1.2005  42.401  3.1724 40.192  1.4934 2.208347       3.506346  
1 1 1 18 16 4  o 78.039  1.2077 61.263  1.8847  62.367  2.6852  60.190  2.6461  78.733  1.7052 77.345  1.7105 1.387856       2.415333  
1 1 1 18 16 5  o 33.251  1.6726 11.184  0.9798  11.390  1.9125  11.110  1.1409  33.323  2.8696 33.179  1.7194 0.1443634      3.345295  
1 1 1 18 16 6  o 22.767  2.1766 4.9923  0.9119  6.7085  1.7457  4.3483  1.0694  25.067  3.4820 20.467  2.6125 4.600424       4.353116  
1 1 1 18 16 7  o 30.838  3.0562 11.759  1.5762  12.585  1.8806  9.8099  2.8895  34.247  2.7456 27.429  5.4611 6.818558       6.112469  
1 1 1 18 17 0  o 40.453  1.8919 16.505  1.5235  16.505  1.5235  16.505  1.5235  40.453  1.8919 40.453  1.8919 -0.000000      0.000000  
1 1 1 18 17 1  o 62.141  1.2102 38.702  1.5003  39.420  2.2095  38.088  2.0437  62.668  1.7629 61.613  1.6585 1.054470       2.420390  
1 1 1 18 17 2  o 45.785  1.0646 21.056  0.9644  21.139  1.2755  20.946  1.4736  45.902  1.3894 45.667  1.6134 0.2354622      2.129224  
1 1 1 18 17 3  o 50.554  1.3881 26.319  1.2101  24.654  2.3913  26.892  1.4030  49.349  2.4228 51.758  1.3554 -2.408627      2.776139  
1 1 1 18 17 4  o 28.214  1.6544 8.1562  0.8529  7.9331  1.5508  8.2529  1.0213  27.838  2.7853 28.589  1.7861 -0.7508621     3.308799  
1 1 1 18 17 5  o 54.481  1.1210 29.239  1.1305  32.004  2.0691  28.062  1.3498  56.171  1.8418 52.792  1.2784 3.379326       2.241962  
1 1 1 18 17 6  o 10.511  3.0134 0.8147  0.9776  -1.1520 2.1681  1.3166  1.0953  9.8141  4.5647 11.208  3.9354 -1.394311      6.026883  
1 1 1 18 17 7  o 23.257  3.4612 6.9404  1.5874  7.9844  2.2082  5.8239  2.2835  25.843  4.2724 20.670  5.4467 5.172993       6.922392  
1 1 1 18 18 0  o 47.005  1.5063 22.449  1.3182  22.674  1.6077  21.987  2.3025  47.459  1.6985 46.551  2.4881 -0.000000      0.000000  
1 1 1 18 18 1  o 114.641 1.4351 132.150 3.2784  137.025 4.8829  128.148 4.4238  116.528 2.0951 112.753 1.9617 3.775078       2.870178  
1 1 1 18 18 2  f 94.831  1.1296 90.619  2.1271  92.272  2.8582  88.566  3.1847  95.835  1.4912 93.827  1.6971 2.008278       2.259170  
1 1 1 18 18 3  o 55.228  1.4675 32.141  1.2865  28.726  2.8143  33.043  1.4465  53.095  2.6503 57.360  1.2609 -4.264912      2.934938  
1 1 1 18 18 4  f 15.718  3.1476 2.7156  1.0393  2.3925  1.4934  3.0192  1.4474  14.873  4.5759 16.564  4.3233 -1.690809      6.295183  
1 1 1 18 18 5  f 24.794  2.4561 6.4484  1.1709  7.0016  1.9733  6.1478  1.4547  25.402  3.8841 24.186  3.0073 1.216497       4.912277  
1 1 1 18 18 6  o 18.678  2.6419 3.6524  0.8268  4.6653  1.7626  3.3667  0.9362  19.545  4.5837 17.810  2.6283 1.735128       5.283717  
1 1 1 18 19 0  o 30.346  2.2375 9.2862  1.1269  9.0174  1.2829  10.194  2.3578  29.717  2.1820 30.974  3.9071 -0.000000      0.000000  
1 1 1 18 19 1  o 29.168  1.8370 8.9033  1.0045  7.8166  1.6928  9.4939  1.2479  27.668  3.0592 30.669  2.0345 -3.001657      3.673905  
1 1 1 18 19 2  o 37.925  1.1906 14.638  0.8690  15.018  1.0977  14.001  1.4224  38.636  1.4206 37.215  1.9111 1.421356       2.381232  
1 1 1 18 19 3  o 40.999  1.7313 18.220  1.0583  15.473  2.4681  18.839  1.1715  38.719  3.1873 43.279  1.3534 -4.559925      3.462694  
1 1 1 18 19 4  o 24.716  1.7978 5.7979  0.7958  7.4436  1.5885  5.2464  0.9195  26.742  2.9702 22.690  2.0263 4.051371       3.595541  
1 1 1 18 19 5  o 15.821  3.3928 2.9737  1.2214  4.0805  1.7351  1.8865  1.7197  18.419  4.6950 13.224  4.8991 5.194866       6.785649  
1 1 1 18 19 6  o 8.9243  2.8748 -0.0575 0.8093  0.2190  2.1450  -0.1034 0.8739  10.780  4.8246 7.0687  3.1274 3.711108       5.749542  
1 1 1 18 20 0  o 79.436  1.3481 63.913  2.0857  65.159  2.6836  62.012  3.3147  80.490  1.6686 78.382  2.1179 -0.000000      0.000000  
1 1 1 18 20 1  o 16.833  2.8305 3.1282  0.9277  2.8112  1.4710  3.3376  1.1954  16.015  4.4408 17.650  3.5109 -1.635080      5.660996  
1 1 1 18 20 2  o 20.617  1.9775 4.4733  0.7822  4.8259  1.0016  3.9220  1.2524  21.772  2.3003 19.463  3.2173 2.308952       3.955051  
1 1 1 18 20 3  o 16.658  3.4165 2.7985  0.9590  3.6507  2.4534  2.6448  1.0419  17.745  5.9051 15.571  3.4379 2.174451       6.832931  
1 1 1 18 20 4  o 22.455  2.5385 5.5618  1.1073  6.2210  1.5714  4.9116  1.5607  24.065  3.2649 20.846  3.8881 3.219086       5.077035  
1 1 1 18 20 5  o 9.5957  2.9364 -0.3507 1.1172  1.4242  1.6641  -1.8071 1.5074  11.939  4.7190 7.2528  3.4957 4.685885       5.872711  
1 1 1 18 21 0  o 25.375  2.4205 7.1336  1.0426  7.5562  1.2710  6.2641  1.8229  27.022  2.3872 23.729  4.2116 -0.000000      0.000000  
1 1 1 18 21 1  o 24.819  1.4855 6.3185  0.7320  6.7382  0.9999  5.8340  1.0745  25.747  1.9419 23.891  2.2487 1.855721       2.971094  
1 1 1 18 21 2  o 56.452  0.9534 32.237  1.0609  32.675  1.3928  31.631  1.6371  56.954  1.2228 55.949  1.4631 1.005375       1.906757  
1 1 1 18 21 3  o 17.713  3.2770 4.0112  1.2134  2.4197  2.0714  4.8427  1.4972  14.638  5.3843 20.788  3.7369 -6.149689      6.554031  
1 1 1 18 21 4  o 33.703  1.8505 12.031  1.2452  12.846  1.7654  11.225  1.7567  34.901  2.5291 32.506  2.7021 2.395081       3.701078  
1 1 1 18 22 0  o 44.142  1.2939 19.882  1.0798  20.097  1.3367  19.476  1.8318  44.599  1.5023 43.684  2.1071 -0.000000      0.000000  
1 1 1 18 22 1  o 38.402  1.0114 14.948  0.7757  14.970  1.0699  14.924  1.1263  38.445  1.3915 38.359  1.4681 0.8620834E-01  2.022715  
1 1 1 18 22 2  o 8.3695  2.4636 -0.0108 0.7090  -0.6558 0.9156  0.9554  1.1206  6.4351  2.9828 10.304  3.9219 -3.868916      4.927276  
1 1 1 18 22 3  o 12.732  3.6196 1.1608  1.2719  2.9347  2.4940  0.5373  1.4786  15.347  5.8481 10.116  4.2668 5.230978       7.239221  
1 1 1 18 22 4  o 13.883  3.3407 2.4304  1.1266  1.9535  1.6790  2.8209  1.5195  12.857  4.8253 14.909  4.6214 -2.051904      6.681334  
1 1 1 18 23 0  o 14.406  3.8537 2.9703  0.9884  2.9132  1.1651  3.1171  1.8670  15.019  4.4640 13.792  6.2830 -0.000000      0.000000  
1 1 1 18 23 1  o 24.315  1.5013 6.1301  0.7293  6.0654  1.0071  6.2015  1.0576  24.197  2.0810 24.432  2.1644 -0.2352180     3.002546  
1 1 1 18 23 2  o 18.662  1.9137 3.7495  0.6954  3.8432  0.8966  3.6080  1.1018  19.108  2.3460 18.216  3.0242 0.8923721      3.827451  
1 1 1 18 23 3  o 36.696  2.1443 15.278  1.3526  13.590  2.5956  15.908  1.5848  34.353  3.7778 39.039  2.0298 -4.686539      4.288600  
1 1 1 18 24 0  o 13.737  3.6207 2.9713  0.9613  3.2401  1.1294  2.2642  1.8318  16.230  4.0242 11.245  6.0203 -0.000000      0.000000  
1 1 1 18 24 1  o 11.107  2.6565 1.3314  0.7142  0.8804  0.9542  1.9057  1.0768  9.5626  3.6251 12.651  3.8842 -3.088193      5.313043  
1 1 1 19 1  0  o 167.751 4.6496 282.797 15.573  282.797 15.573  282.797 15.573  167.751 4.6496 167.751 4.6496 -0.000000      0.000000  
1 1 1 19 1  1  o 124.451 1.5979 155.015 3.9764  151.696 5.5560  158.501 5.6935  123.086 2.2569 125.816 2.2626 -2.730270      3.195827  
1 1 1 19 1  2  o 81.924  1.4010 66.626  2.1472  65.612  2.6004  68.799  3.8063  80.969  1.6058 82.879  2.2963 -1.909760      2.802073  
1 1 1 19 1  3  o 41.559  1.6009 18.001  1.2222  15.497  2.1315  19.227  1.4918  39.299  2.7119 43.819  1.7022 -4.519909      3.201863  
1 1 1 19 1  4  o 59.065  1.0200 34.959  1.2007  35.419  1.6373  34.425  1.7661  59.488  1.3762 58.642  1.5058 0.8456688      2.039966  
1 1 1 19 1  5  o 60.655  1.0669 36.875  1.2932  36.275  1.8585  37.438  1.8005  60.174  1.5442 61.136  1.4726 -0.9620705     2.133819  
1 1 1 19 1  6  o 59.029  1.7301 35.591  1.6479  35.943  1.8533  34.261  3.6017  59.865  1.5479 58.193  3.0946 1.672340       3.460139  
1 1 1 19 1  7  o 10.676  3.0141 0.5205  0.9548  1.1643  1.5608  0.1355  1.2070  12.208  4.6339 9.1429  3.8556 3.065419       6.028111  
1 1 1 19 1  8  o 24.965  2.4489 6.5496  1.2045  6.1956  1.8370  6.8165  1.5954  24.267  3.7848 25.662  3.1085 -1.394346      4.897717  
1 1 1 19 1  9  o 12.948  3.4277 1.8205  1.1920  1.8014  1.8342  1.8344  1.5683  13.027  5.0002 12.870  4.6898 0.1568184      6.855426  
1 1 1 19 2  0  o 141.000 3.5844 199.512 10.094  199.512 10.094  199.512 10.094  141.000 3.5844 141.000 3.5844 -0.000000      0.000000  
1 1 1 19 2  1  o 146.785 1.9055 215.851 5.5937  214.527 7.8833  217.193 7.9384  146.331 2.6937 147.238 2.6958 -0.9061432     3.810919  
1 1 1 19 2  2  o 124.314 1.9136 153.547 4.3371  151.650 5.1486  158.183 8.0486  123.061 2.0919 125.567 3.2049 -2.505913      3.827188  
1 1 1 19 2  3  o 164.078 2.4682 271.300 7.9049  268.264 12.600  273.270 10.151  163.215 3.8600 164.941 3.0772 -1.725876      4.936436  
1 1 1 19 2  4  f 106.385 1.3725 113.348 2.9153  113.038 4.0055  113.696 4.2513  106.235 1.8852 106.534 1.9953 -0.2982559     2.744996  
1 1 1 19 2  5  o 68.058  1.0949 46.398  1.4899  46.202  2.0781  46.604  2.1371  67.912  1.5300 68.204  1.5667 -0.2922897     2.189835  
1 1 1 19 2  6  o 30.443  2.4624 8.8524  1.3370  8.2452  1.5469  10.645  2.6581  28.588  2.7055 32.297  4.1151 -3.709044      4.924819  
1 1 1 19 2  7  o 62.085  1.1363 38.802  1.4091  40.159  1.9682  37.375  2.0182  63.210  1.5569 60.959  1.6554 2.251026       2.272505  
1 1 1 19 2  8  o 26.262  2.3478 7.2367  1.2221  6.6504  1.8019  7.7363  1.6632  25.185  3.5772 27.339  3.0417 -2.154011      4.695591  
1 1 1 19 2  9  o 12.505  3.3874 1.6135  1.2079  1.0235  1.8550  2.0479  1.5917  11.674  4.8427 13.337  4.7378 -1.663254      6.774885  
1 1 1 19 3  0  o 302.766 5.6939 925.945 34.418  915.283 48.137  937.097 49.231  300.996 8.0089 304.535 8.0957 -0.000000      0.000000  
1 1 1 19 3  1  o 131.215 1.7361 172.364 4.5536  169.935 6.3195  174.986 6.5672  130.257 2.4258 132.174 2.4843 -1.916473      3.472195  
1 1 1 19 3  2  o 218.501 2.7231 479.838 11.793  479.753 15.665  479.949 17.917  218.552 3.5837 218.449 4.1009 0.1033630      5.446171  
1 1 1 19 3  3  o 138.536 2.0944 192.899 5.7025  191.913 8.9216  193.580 7.4149  138.180 3.2282 138.891 2.6693 -0.7102356     4.188892  
1 1 1 19 3  4  o 88.422  3.7970 79.365  6.6879  87.385  9.4535  71.330  9.4626  92.962  5.0846 83.882  5.6404 9.079964       7.593929  
1 1 1 19 3  5  o 64.596  1.1518 41.652  1.4752  40.674  1.9519  42.954  2.2530  63.723  1.5315 65.470  1.7207 -1.746876      2.303531  
1 1 1 19 3  6  o 46.039  1.8220 22.199  1.4753  23.230  1.7400  19.565  2.7823  48.105  1.8085 43.973  3.1636 4.131310       3.644041  
1 1 1 19 3  7  o 45.318  1.5745 20.832  1.4193  21.719  1.9364  19.803  2.0865  46.392  2.0870 44.244  2.3580 2.147934       3.148922  
1 1 1 19 3  8  o 11.458  3.2584 0.7887  1.1699  0.0739  1.7689  1.3443  1.5597  10.574  4.5689 12.342  4.6470 -1.767914      6.516891  
1 1 1 19 3  9  o 12.296  3.4267 1.4873  1.2254  1.6173  1.8961  1.3941  1.6059  12.681  5.0293 11.911  4.6557 0.7704611      6.853444  
1 1 1 19 4  0  o 214.412 3.9731 462.587 16.965  462.999 24.935  462.232 23.148  214.451 5.8232 214.372 5.4067 -0.000000      0.000000  
1 1 1 19 4  1  o 90.292  1.5312 82.019  2.6076  82.800  3.2025  80.482  4.4918  90.954  1.7605 89.631  2.5057 1.323021       3.062386  
1 1 1 19 4  2  o 83.952  1.1393 70.503  1.9102  69.723  2.6253  71.380  2.7846  83.460  1.5728 84.443  1.6488 -0.9824219     2.278656  
1 1 1 19 4  3  o 69.734  1.3677 48.598  1.7992  49.094  3.1207  48.351  2.2020  69.978  2.2298 69.490  1.5844 0.4880753      2.735384  
1 1 1 19 4  4  o 68.137  1.5202 48.462  1.9539  53.525  2.4703  40.002  3.1933  73.115  1.6893 63.159  2.5280 9.956451       3.040476  
1 1 1 19 4  5  o 90.562  1.2431 81.927  2.2476  77.858  3.0698  86.629  3.2999  88.147  1.7413 92.977  1.7746 -4.829071      2.486216  
1 1 1 19 4  6  o 31.519  2.3766 9.8631  1.2844  9.6797  1.4703  10.454  2.6388  31.013  2.3704 32.025  4.1199 -1.011921      4.753134  
1 1 1 19 4  7  o 19.113  3.2910 4.0082  1.2575  4.7435  1.7279  3.1802  1.8334  21.038  4.2553 17.187  5.0214 3.851419       6.581967  
1 1 1 19 4  8  o 30.784  2.1377 9.8491  1.3162  9.8556  1.8579  9.8425  1.8648  30.797  3.0163 30.771  3.0301 0.2574348E-01  4.275485  
1 1 1 19 4  9  o 16.028  3.4045 3.2852  1.2262  2.3175  1.8503  4.0431  1.6375  13.900  5.0912 18.156  4.5213 -4.256213      6.808980  
1 1 1 19 5  0  o 90.620  1.7184 82.569  3.0998  79.305  4.5091  85.493  4.2685  88.902  2.5406 92.339  2.3145 -0.000000      0.000000  
1 1 1 19 5  1  o 101.624 1.8808 103.396 3.8228  103.396 3.8228  ?       ?       101.624 1.8808 ?       ?      ?              ?         
1 1 1 19 5  2  o 132.105 1.6649 174.464 4.3763  170.507 5.8698  179.417 6.5668  130.436 2.2501 133.773 2.4544 -3.337250      3.329726  
1 1 1 19 5  3  o 50.101  1.6679 25.485  1.4085  24.597  2.9033  25.758  1.6107  49.484  2.9336 50.718  1.5879 -1.234669      3.335777  
1 1 1 19 5  4  o 67.151  1.1152 45.073  1.4957  48.521  2.1606  41.899  2.0727  69.615  1.5518 64.687  1.6021 4.927650       2.230468  
1 1 1 19 5  5  o 144.173 1.7166 208.988 4.9399  215.671 6.8448  201.724 7.1366  146.602 2.3345 141.742 2.5174 4.859833       3.433255  
1 1 1 19 5  6  o 83.112  1.5675 68.792  2.4662  67.439  3.0192  71.505  4.2754  81.966  1.8417 84.258  2.5371 -2.291512      3.135088  
1 1 1 19 5  7  f 14.392  3.6222 1.9511  1.3146  1.7205  1.9304  2.1506  1.7952  14.041  5.1928 14.744  5.0512 -0.7027197     7.244320  
1 1 1 19 5  8  o 11.157  3.3513 0.2660  1.3373  -0.5837 1.9625  1.0025  1.8272  10.185  4.5846 12.129  4.8894 -1.943754      6.702624  
1 1 1 19 5  9  o 11.950  3.4642 0.9778  1.4162  -0.4890 2.0048  2.4387  2.0007  9.8251  4.4975 14.075  5.2703 -4.249605      6.928459  
1 1 1 19 6  0  o 102.098 1.8709 104.581 3.8146  103.696 5.3944  105.467 5.3948  101.663 2.6571 102.533 2.6346 -0.000000      0.000000  
1 1 1 19 6  1  o 21.076  3.3978 4.4623  1.4323  4.4623  1.4323  ?       ?       21.076  3.3978 ?       ?      ?              ?         
1 1 1 19 6  2  o 21.421  2.4095 4.8717  0.9569  5.4527  1.2310  3.9848  1.5209  23.312  2.6403 19.530  4.0314 3.782478       4.819047  
1 1 1 19 6  3  o 62.711  1.6048 40.050  1.8318  37.908  3.3358  40.975  2.1919  61.457  2.7139 63.965  1.7133 -2.507702      3.209501  
1 1 1 19 6  4  o 42.364  1.3577 18.161  1.1391  16.263  1.6721  19.804  1.5561  40.270  2.0761 44.457  1.7501 -4.186935      2.715339  
1 1 1 19 6  5  o 102.232 1.3502 104.972 2.7550  111.734 3.8728  98.045  3.9199  105.581 1.8341 98.884  1.9821 6.697899       2.700431  
1 1 1 19 6  6  o 63.903  1.7828 41.762  1.9703  42.402  2.2835  39.897  3.8978  64.999  1.7566 62.808  3.1029 2.190388       3.565638  
1 1 1 19 6  7  o 15.513  3.4241 2.4648  1.2972  0.7823  1.9394  3.8271  1.7451  12.309  5.0075 18.717  4.6715 -6.407377      6.848215  
1 1 1 19 6  8  o 34.872  1.8746 12.581  1.3066  12.894  1.8316  12.257  1.8644  35.340  2.5915 34.405  2.7095 0.9346085      3.749254  
1 1 1 19 6  9  o 8.9283  2.9404 -0.9446 1.2921  -0.5521 1.8661  -1.3061 1.7908  9.3950  4.3167 8.4615  3.9937 0.9334993      5.880757  
1 1 1 19 7  0  o 110.737 2.0875 122.996 4.6111  125.583 6.7050  120.675 6.3514  111.836 3.0025 109.638 2.9010 -0.000000      0.000000  
1 1 1 19 7  1  o 55.795  1.2648 30.324  1.2076  29.565  1.3783  32.831  2.5057  54.354  1.2679 57.236  2.1890 -2.881485      2.529644  
1 1 1 19 7  2  o 162.385 2.0806 264.883 6.7407  265.044 9.2184  264.698 9.8818  162.464 2.8371 162.306 3.0442 0.1570435      4.161252  
1 1 1 19 7  3  o 181.413 2.7715 329.653 9.8668  339.868 15.639  322.898 12.717  183.627 4.2583 179.200 3.5484 4.427017       5.542953  
1 1 1 19 7  4  o 47.930  1.1742 22.775  1.1006  24.172  1.7742  21.901  1.4032  49.102  1.8066 46.757  1.5005 2.345482       2.348477  
1 1 1 19 7  5  o 42.853  1.4801 18.452  1.2619  18.307  1.8797  18.572  1.7025  42.690  2.2015 43.016  1.9790 -0.3261223     2.960215  
1 1 1 19 7  6  o 50.390  2.0274 25.145  1.8534  24.419  2.1854  27.006  3.4982  49.240  2.2191 51.540  3.3937 -2.299232      4.054799  
1 1 1 19 7  7  o 17.698  3.2616 3.5131  1.2321  1.9872  1.8071  4.8386  1.6842  14.249  5.0496 21.147  4.1294 -6.897849      6.523129  
1 1 1 19 7  8  o 29.266  2.3499 9.0986  1.3685  9.0794  1.8465  9.1219  2.0383  29.320  3.1489 29.212  3.4888 0.1077156      4.699705  
1 1 1 19 7  9  o 12.332  3.4703 1.5488  1.3218  0.7240  1.9017  2.3194  1.8384  11.003  4.7457 13.661  5.0645 -2.657684      6.940517  
1 1 1 19 8  0  o 105.476 2.0409 111.984 4.2848  107.866 6.2407  115.657 5.8934  103.612 3.0172 107.340 2.7492 -0.000000      0.000000  
1 1 1 19 8  1  f 98.691  1.2152 96.978  2.3368  95.092  2.9717  100.034 3.7828  97.457  1.5246 99.926  1.8928 -2.468224      2.430471  
1 1 1 19 8  2  o 147.618 2.4137 218.039 6.4007  216.564 7.5344  221.864 12.133  146.916 2.5642 148.321 4.0901 -1.405228      4.827425  
1 1 1 19 8  3  o 56.208  1.6454 33.674  1.6943  26.197  2.8724  37.664  2.0982  51.088  2.8112 61.329  1.7106 -10.24120      3.290768  
1 1 1 19 8  4  o 107.400 1.3428 115.095 2.7964  117.877 4.5771  113.438 3.5322  108.398 2.1112 106.402 1.6599 1.996132       2.685604  
1 1 1 19 8  5  o 55.471  1.3724 30.921  1.5215  32.383  2.1574  29.473  2.1461  56.782  1.8997 54.160  1.9813 2.621727       2.744852  
1 1 1 19 8  6  o 67.455  1.2360 45.666  1.6655  47.969  2.4276  43.618  2.2891  69.056  1.7577 65.853  1.7380 3.202141       2.471912  
1 1 1 19 8  7  o 42.512  1.5143 18.345  1.2762  18.288  1.9346  18.388  1.6982  42.412  2.2807 42.611  1.9927 -0.1989250     3.028585  
1 1 1 19 8  8  o 14.270  3.4801 2.1718  1.2966  0.8387  1.8472  3.4667  1.8206  11.587  4.8213 16.952  5.0199 -5.364821      6.960178  
1 1 1 19 9  0  f 97.265  1.7915 95.007  3.4778  92.611  4.9574  97.329  4.8801  96.047  2.5848 98.482  2.4812 -0.000000      0.000000  
1 1 1 19 9  1  o 123.120 1.4495 151.006 3.4540  148.396 4.3477  155.472 5.6872  121.718 1.7860 124.522 2.2836 -2.803192      2.899070  
1 1 1 19 9  2  o 149.432 2.3897 221.250 6.5112  216.856 7.7175  232.104 12.129  147.040 2.6243 151.824 3.9944 -4.783783      4.779341  
1 1 1 19 9  3  o 40.955  1.7375 16.269  1.3073  18.296  2.4410  15.454  1.5480  42.653  2.8615 39.258  1.9715 3.394192       3.474905  
1 1 1 19 9  4  o 90.824  2.1108 83.545  3.5773  81.315  6.2749  84.618  4.3541  89.825  3.4928 91.823  2.3709 -1.998268      4.221516  
1 1 1 19 9  5  o 38.231  1.6769 14.722  1.2811  15.161  1.7941  14.266  1.8299  38.818  2.3109 37.643  2.4306 1.175129       3.353805  
1 1 1 19 9  6  o 42.384  1.6599 18.233  1.3936  17.710  2.1048  18.641  1.8596  41.805  2.5174 42.964  2.1642 -1.159073      3.319787  
1 1 1 19 9  7  o 32.308  2.4297 10.860  1.4448  10.909  1.7382  10.749  2.5985  32.662  2.6609 31.953  4.0660 0.7088947      4.859302  
1 1 1 19 9  8  o 9.8617  3.1106 -0.4016 1.2920  0.5529  1.7906  -1.4381 1.8660  10.956  4.6613 8.7677  4.1201 2.187820       6.221175  
1 1 1 19 10 0  o 150.386 3.5467 227.180 10.654  227.180 10.654  227.180 10.654  150.386 3.5467 150.386 3.5467 -0.000000      0.000000  
1 1 1 19 10 1  o 122.437 1.4582 149.230 3.4690  146.261 4.3909  154.161 5.6588  120.852 1.8166 124.022 2.2814 -3.169388      2.916312  
1 1 1 19 10 2  o 164.352 2.4793 272.988 6.8689  273.975 7.8429  269.738 14.232  165.278 2.3726 163.426 4.3542 1.852417       4.958644  
1 1 1 19 10 3  o 113.831 1.7865 129.714 3.8269  131.667 6.6758  128.758 4.6705  114.374 2.9184 113.288 2.0613 1.086533       3.572968  
1 1 1 19 10 4  o 30.235  2.0298 9.1903  1.0660  9.2336  2.1227  9.1757  1.2327  30.231  3.5108 30.239  2.0383 -0.7837296E-02 4.059604  
1 1 1 19 10 5  o 33.351  1.9961 10.782  1.2976  13.249  2.1507  9.3700  1.6271  36.215  2.9694 30.486  2.6685 5.729557       3.992261  
1 1 1 19 10 6  o 22.932  2.6868 5.3734  1.1954  6.3015  1.8711  4.7334  1.5539  24.732  3.7828 21.132  3.8164 3.600006       5.373557  
1 1 1 19 10 7  o 17.160  3.9145 3.2217  1.4759  2.9486  1.8289  3.7314  2.4989  16.246  5.0771 18.073  5.9596 -1.827284      7.829022  
1 1 1 19 10 8  o 21.794  3.1038 5.5896  1.3262  6.5704  1.8678  4.5925  1.8833  24.246  3.8517 19.343  4.8682 4.902988       6.207696  
1 1 1 19 11 0  o 80.761  2.7453 65.569  4.4231  65.569  4.4231  65.569  4.4231  80.761  2.7453 80.761  2.7453 -0.000000      0.000000  
1 1 1 19 11 1  o 86.110  1.1105 74.768  1.8618  76.609  2.3910  71.932  2.9673  87.481  1.3666 84.740  1.7508 2.740326       2.221014  
1 1 1 19 11 2  o 32.271  1.4165 10.420  0.9124  10.046  1.2439  10.855  1.3424  31.648  1.9653 32.894  2.0405 -1.245403      2.832995  
1 1 1 19 11 3  o 96.470  1.6096 93.973  2.8544  91.844  5.1531  94.916  3.4284  95.613  2.6948 97.328  1.7613 -1.714981      3.219291  
1 1 1 19 11 4  o 50.919  1.2256 25.970  1.1873  26.192  2.0225  25.853  1.4666  51.056  1.9806 50.781  1.4440 0.2749062      2.451125  
1 1 1 19 11 5  o 22.115  2.7663 5.5660  1.0379  4.1220  1.9332  6.1509  1.2303  19.551  4.9393 24.679  2.4926 -5.127529      5.532636  
1 1 1 19 11 6  o 22.963  3.0232 5.6066  1.3392  5.6705  2.0743  5.5609  1.7536  22.781  4.7125 23.145  3.7883 -0.3640194     6.046402  
1 1 1 19 11 7  f 25.148  3.4069 7.5331  1.5899  8.7565  2.0202  5.5421  2.5772  28.787  3.5088 21.509  5.8409 7.278015       6.813747  
1 1 1 19 11 8  o 19.152  3.3554 4.6078  1.3040  5.7281  1.8426  3.4837  1.8456  21.846  4.3715 16.457  5.0916 5.389166       6.710786  
1 1 1 19 12 0  o 170.358 3.8339 292.317 13.048  292.317 13.048  292.317 13.048  170.358 3.8339 170.358 3.8339 -0.000000      0.000000  
1 1 1 19 12 1  o 105.237 1.2144 110.836 2.5243  109.946 3.3129  112.068 3.8979  104.752 1.5813 105.721 1.8435 -0.9692078     2.428781  
1 1 1 19 12 2  o 55.037  1.3410 31.282  1.4317  24.983  2.1542  36.265  1.9160  49.905  2.1583 60.169  1.5922 -10.26417      2.682050  
1 1 1 19 12 3  o 94.829  1.7765 90.269  3.3611  92.477  4.9523  88.383  4.5764  95.888  2.5823 93.771  2.4402 2.117538       3.552903  
1 1 1 19 12 4  o 38.201  1.6144 16.125  1.0872  11.303  1.8979  18.480  1.3263  33.470  2.8353 42.931  1.5447 -9.461246      3.228768  
1 1 1 19 12 5  f 47.748  1.3134 23.336  1.2129  21.389  1.9375  24.591  1.5554  46.035  2.1044 49.461  1.5723 -3.425976      2.626897  
1 1 1 19 12 6  o 33.125  2.0021 11.294  1.3193  10.786  1.9404  11.730  1.7992  32.380  2.9963 33.869  2.6562 -1.488743      4.004134  
1 1 1 19 12 7  o 22.736  3.5629 5.8266  1.5158  5.1243  1.8609  7.2114  2.6132  21.061  4.5471 24.411  5.4865 -3.349987      7.125874  
1 1 1 19 12 8  o 13.420  3.3545 2.1685  1.1935  3.0545  1.6124  1.0947  1.7751  15.444  4.7552 11.395  4.7329 4.048709       6.709073  
1 1 1 19 13 0  o 129.621 2.9803 168.781 7.7170  168.781 7.7170  168.781 7.7170  129.621 2.9803 129.621 2.9803 -0.000000      0.000000  
1 1 1 19 13 1  o 116.024 1.3431 135.116 3.0667  135.991 4.0023  133.871 4.7728  116.505 1.7177 115.544 2.0654 0.9604492      2.686267  
1 1 1 19 13 2  o 38.970  1.1213 15.264  0.8704  15.898  1.1949  14.548  1.2705  39.838  1.4997 38.102  1.6673 1.736088       2.242525  
1 1 1 19 13 3  o 60.960  1.6056 37.327  1.7737  37.552  3.3046  37.237  2.1022  61.009  2.7083 60.912  1.7256 0.9698868E-01  3.211290  
1 1 1 19 13 4  f 57.364  1.2166 32.508  1.3022  34.518  2.3342  31.599  1.5690  58.591  1.9919 56.137  1.3975 2.454243       2.433271  
1 1 1 19 13 5  o 42.376  1.4638 16.449  1.0963  21.806  2.2531  14.787  1.2549  46.408  2.4275 38.345  1.6364 8.062664       2.927516  
1 1 1 19 13 6  o 36.104  1.8851 13.418  1.3164  13.111  2.1386  13.605  1.6703  35.654  2.9990 36.554  2.2847 -0.8995819     3.770177  
1 1 1 19 13 7  o 16.561  3.9650 3.3173  1.5121  3.0557  1.8735  3.8063  2.5610  15.870  5.1602 17.252  6.0215 -1.382502      7.930041  
1 1 1 19 14 0  o 6.8156  3.2788 -0.9509 1.0805  -1.4576 1.2621  0.4393  2.0905  4.7287  3.3660 8.9024  5.6279 -0.000000      0.000000  
1 1 1 19 14 1  o 83.445  1.0680 69.828  1.7674  70.157  2.3550  69.405  2.6742  83.682  1.4071 83.208  1.6069 0.4733505      2.135922  
1 1 1 19 14 2  o 36.697  1.2236 13.621  0.8827  14.141  1.1595  12.905  1.3612  37.550  1.5439 35.844  1.8988 1.706139       2.447231  
1 1 1 19 14 3  o 87.825  1.4344 75.450  2.1365  81.379  4.4848  73.710  2.4300  89.892  2.4945 85.757  1.4168 4.135971       2.868776  
1 1 1 19 14 4  o 13.272  3.1503 1.7092  0.9145  1.6849  1.7703  1.7181  1.0681  13.714  4.9841 12.831  3.8543 0.8832798      6.300513  
1 1 1 19 14 5  o 32.120  1.6642 10.058  0.9368  11.400  1.8907  9.6220  1.0784  33.363  2.8336 30.878  1.7463 2.484894       3.328486  
1 1 1 19 14 6  o 20.114  3.2605 4.6514  1.2798  5.1242  1.6969  4.0278  1.9490  21.554  4.0846 18.674  5.0832 2.880318       6.520984  
1 1 1 19 14 7  o 44.863  1.8937 21.659  1.5514  22.265  1.8703  20.324  2.7777  46.424  2.0144 43.303  3.2074 3.121651       3.787465  
1 1 1 19 15 0  o 13.042  4.1937 2.5702  1.2177  2.9328  1.5149  1.9081  2.0472  14.632  5.5412 11.452  6.2964 -0.000000      0.000000  
1 1 1 19 15 1  o 14.579  2.9267 2.1358  0.8749  1.8071  1.1088  2.6779  1.4241  13.228  3.9177 15.930  4.3492 -2.702252      5.853498  
1 1 1 19 15 2  o 77.997  0.9993 60.135  1.5432  55.416  2.0171  66.794  2.3964  74.365  1.3562 81.628  1.4679 -7.263252      1.998526  
1 1 1 19 15 3  o 41.024  1.8542 13.364  1.2705  24.627  2.9821  10.866  1.4044  49.220  3.0293 32.829  2.1389 16.39083       3.708356  
1 1 1 19 15 4  o 64.033  1.2885 41.313  1.6485  41.804  2.2889  40.784  2.3762  64.440  1.7760 63.626  1.8673 0.8133240      2.577015  
1 1 1 19 15 5  o 47.151  1.2722 22.397  1.0989  22.613  2.0104  22.305  1.3122  47.218  2.1289 47.085  1.3935 0.1332016      2.544395  
1 1 1 19 15 6  o 12.251  3.1951 1.3705  0.9491  1.9207  1.7989  1.1582  1.1173  13.583  5.0149 10.918  3.9604 2.665464       6.390173  
1 1 1 19 15 7  o 19.763  3.9689 5.0950  1.4934  4.8166  1.7128  5.9779  3.0496  19.810  4.4345 19.717  6.5836 0.9340477E-01  7.937812  
1 1 1 19 16 0  o 47.030  1.6574 23.436  1.3604  24.800  1.6104  20.039  2.5422  49.681  1.6245 44.378  2.8893 -0.000000      0.000000  
1 1 1 19 16 1  o 47.625  1.0457 22.669  0.9862  22.222  1.3003  23.273  1.5131  47.083  1.3809 48.166  1.5707 -1.082581      2.091386  
1 1 1 19 16 2  o 54.466  0.9961 29.850  1.0662  30.203  1.3891  29.344  1.6634  54.877  1.2657 54.054  1.5386 0.8230057      1.992279  
1 1 1 19 16 3  o 59.937  1.3014 36.440  1.3185  35.688  2.7146  36.672  1.5084  59.415  2.2844 60.459  1.2475 -1.043362      2.602814  
1 1 1 19 16 4  o 11.880  3.2605 0.8265  1.1651  1.8941  1.6912  -0.1380 1.6075  13.863  4.8879 9.8968  4.3166 3.966537       6.521097  
1 1 1 19 16 5  o 19.639  2.6353 3.9979  0.8734  4.4886  1.7955  3.8458  0.9997  19.947  4.5928 19.332  2.5855 0.6146049      5.270540  
1 1 1 19 16 6  o 61.881  1.1577 38.967  1.3848  39.373  2.2739  38.727  1.7459  61.985  1.8342 61.778  1.4130 0.2063065      2.315388  
1 1 1 19 16 7  o 13.620  3.9653 1.9601  1.6879  1.2116  2.1178  3.2635  2.7947  11.961  5.0787 15.279  6.0912 -3.317503      7.930701  
1 1 1 19 17 0  f 39.177  2.1705 18.246  1.2848  20.248  1.4730  11.880  2.6269  44.847  1.6471 33.508  4.0163 -0.000000      0.000000  
1 1 1 19 17 1  o 28.049  1.6425 7.8423  0.8855  7.5591  1.0998  8.3642  1.4931  27.379  2.0085 28.719  2.5996 -1.340225      3.285080  
1 1 1 19 17 2  o 25.474  1.6901 6.6768  0.8393  7.1526  1.0968  6.0045  1.3037  26.626  2.0597 24.322  2.6802 2.304651       3.380202  
1 1 1 19 17 3  o 41.845  1.7810 18.833  1.0984  16.309  2.6136  19.375  1.2106  39.790  3.2842 43.901  1.3787 -4.111134      3.561908  
1 1 1 19 17 4  o 25.786  1.9648 7.1082  0.8800  6.2205  1.6813  7.4432  1.0327  24.456  3.4373 27.116  1.9043 -2.659945      3.929580  
1 1 1 19 17 5  o 25.931  2.0363 7.0328  0.8946  7.0668  1.8328  7.0222  1.0250  25.651  3.5726 26.210  1.9554 -0.5590229     4.072690  
1 1 1 19 17 6  o 11.126  2.8656 1.3147  0.9045  -0.6836 1.8702  1.9249  1.0334  9.3792  4.3145 12.874  3.7727 -3.494490      5.731289  
1 1 1 19 18 0  o 16.988  3.8520 4.0230  1.1645  4.4888  1.3998  2.9758  2.0987  20.048  3.9097 13.928  6.6383 -0.000000      0.000000  
1 1 1 19 18 1  o 60.520  1.1659 36.773  1.4049  37.652  2.0986  36.059  1.8913  61.158  1.7157 59.881  1.5792 1.277214       2.331848  
1 1 1 19 18 2  o 82.737  1.0305 69.185  1.6914  71.503  2.2754  66.322  2.5287  84.330  1.3491 81.144  1.5582 3.186119       2.061052  
1 1 1 19 18 3  o 78.041  1.3845 62.422  1.7897  60.227  3.7726  63.059  2.0331  76.878  2.4536 79.204  1.2834 -2.325989      2.769035  
1 1 1 19 18 4  o 32.515  1.5372 11.018  0.8759  10.345  1.6860  11.266  1.0250  31.647  2.6637 33.383  1.5352 -1.736065      3.074481  
1 1 1 19 18 5  o 8.8146  2.9021 -1.6096 1.3010  0.0379  1.8312  -3.2883 1.8485  10.309  4.5485 7.3198  3.6055 2.989731       5.804207  
1 1 1 19 18 6  o 10.322  2.8934 1.0072  0.8207  0.1093  1.8794  1.2187  0.9123  10.151  4.5304 10.492  3.6004 -0.3404751     5.786797  
1 1 1 19 19 0  o 76.683  1.4260 60.067  2.0948  62.177  2.6432  56.505  3.4351  78.620  1.6827 74.747  2.3026 -0.000000      0.000000  
1 1 1 19 19 1  o 55.338  1.1018 30.724  1.1935  31.513  1.9040  30.213  1.5318  55.880  1.7036 54.797  1.3977 1.083031       2.203632  
1 1 1 19 19 2  o 102.074 1.1949 105.576 2.4167  108.329 3.2308  102.079 3.6413  103.662 1.5583 100.485 1.8119 3.176552       2.389829  
1 1 1 19 19 3  o 25.600  2.3968 6.3153  0.9468  7.8630  2.3119  6.0034  1.0378  26.947  4.2897 24.253  2.1396 2.694143       4.793691  
1 1 1 19 19 4  o 9.4183  2.6850 0.5169  0.8283  -1.0835 1.5858  1.1173  0.9713  8.3380  3.8881 10.499  3.7040 -2.160639      5.369999  
1 1 1 19 19 5  o 9.3770  2.8309 0.2940  0.7866  0.9493  1.6962  0.1144  0.8879  11.158  4.6299 7.5963  3.2587 3.561399       5.661726  
1 1 1 19 20 0  o 28.176  2.2829 8.0869  1.1124  7.7357  1.2911  9.0984  2.1912  27.351  2.3953 29.001  3.8870 -0.000000      0.000000  
1 1 1 19 20 1  o 49.647  1.1223 24.927  1.0895  24.846  1.7309  24.980  1.4022  49.525  1.7475 49.770  1.4087 -0.2456245     2.244578  
1 1 1 19 20 2  o 12.889  2.7258 1.8666  0.7996  2.4209  1.0179  0.9733  1.2922  14.863  3.4817 10.915  4.1949 3.948092       5.451546  
1 1 1 19 20 3  o 12.074  3.2682 1.3392  0.9249  1.2476  2.2247  1.3584  1.0169  12.860  5.3171 11.289  3.8018 1.570245       6.536487  
1 1 1 19 20 4  o 10.511  3.1634 0.4146  1.1935  1.1379  1.6921  -0.3014 1.6835  11.607  4.6944 9.4143  4.2415 2.192826       6.326733  
1 1 1 19 20 5  o 15.493  3.4021 2.9369  1.1668  4.2031  1.8618  2.1180  1.4973  17.847  5.0114 13.139  4.6024 4.708523       6.804180  
1 1 1 19 21 0  o 8.8639  3.5482 0.1543  1.0281  -1.0045 1.2459  2.6272  1.8200  5.0065  3.5078 12.721  6.1688 -0.000000      0.000000  
1 1 1 19 21 1  o 45.750  1.1395 21.266  1.0162  21.279  1.6297  21.258  1.2999  45.679  1.7838 45.820  1.4185 -0.1409340     2.279054  
1 1 1 19 21 2  o 14.753  2.7003 2.3604  0.7815  1.9678  0.9741  3.0692  1.3089  13.201  3.5937 16.305  4.0315 -3.103226      5.400682  
1 1 1 19 21 3  o 36.120  1.8256 13.508  1.2599  14.621  2.1533  12.928  1.5536  36.977  2.9117 35.263  2.2029 1.714058       3.651106  
1 1 1 19 21 4  o 13.604  3.3630 2.2950  1.1263  2.2817  1.6865  2.3057  1.5132  13.574  4.8714 13.634  4.6376 -0.5980778E-01 6.725944  
1 1 1 19 22 0  o 25.363  2.2248 6.8434  1.0270  6.7809  1.2515  6.9723  1.7969  25.386  2.5097 25.341  3.6743 -0.000000      0.000000  
1 1 1 19 22 1  o 26.666  1.7193 7.4763  0.8847  7.2999  1.4422  7.5827  1.1202  26.249  2.7471 27.084  2.0681 -0.8351555     3.438514  
1 1 1 19 22 2  o 13.253  2.7240 2.0459  0.7507  2.0510  0.9483  2.0373  1.2288  13.355  3.5058 13.151  4.1701 0.2038012      5.447998  
1 1 1 19 22 3  o 13.962  3.6749 2.3078  1.2542  2.8729  2.4741  2.1124  1.4549  14.760  5.7769 13.163  4.5439 1.596611       7.349808  
1 1 1 19 23 0  o 7.6669  3.3705 0.7090  0.9796  0.8666  1.1682  0.3359  1.7978  7.6863  4.5342 7.6476  4.9882 -0.000000      0.000000  
1 1 1 19 23 1  o 12.916  2.4086 1.9521  0.6987  0.8320  1.0095  2.9820  0.9680  9.5502  3.6998 16.281  3.0848 -6.730672      4.817168  
1 1 1 19 23 2  o 16.487  2.2137 3.0742  0.7017  3.2228  0.9216  2.8693  1.0823  17.304  2.6629 15.670  3.5371 1.634674       4.427423  
1 1 1 20 1  0  o 39.893  2.4544 16.113  1.9429  16.113  1.9429  16.113  1.9429  39.893  2.4544 39.893  2.4544 -0.000000      0.000000  
1 1 1 20 1  1  o 109.492 1.4700 120.045 3.2183  117.357 4.4936  122.875 4.6115  108.235 2.0758 110.750 2.0820 -2.514503      2.940014  
1 1 1 20 1  2  o 63.757  1.2192 40.022  1.4526  38.841  1.7519  42.622  2.5987  62.292  1.4062 65.222  1.9922 -2.929737      2.438485  
1 1 1 20 1  3  o 46.015  1.6263 21.905  1.3963  19.252  2.3807  23.297  1.7239  43.800  2.7177 48.230  1.7871 -4.430302      3.252640  
1 1 1 20 1  4  o 18.491  3.3301 3.3697  1.0886  3.1771  1.2397  4.0188  2.2757  17.413  3.6740 19.569  5.5552 -2.155926      6.660234  
1 1 1 20 1  5  o 34.571  1.3705 12.153  0.9328  10.771  1.3975  13.263  1.2528  32.763  2.1327 36.379  1.7218 -3.615574      2.741006  
1 1 1 20 1  6  o 48.763  1.7449 25.492  1.3762  26.714  1.5657  21.339  2.8861  51.612  1.5168 45.914  3.1429 5.697212       3.489812  
1 1 1 20 1  7  o 49.085  1.0954 23.943  1.0686  27.595  1.6165  21.108  1.4242  52.370  1.5434 45.800  1.5548 6.569912       2.190779  
1 1 1 20 1  8  o 20.540  2.9755 4.4644  1.1954  6.3811  1.8928  3.1925  1.5419  24.351  3.8863 16.728  4.5068 7.623030       5.951029  
1 1 1 20 1  9  o 12.143  3.4535 1.4889  1.2996  1.8731  1.7864  1.0570  1.8941  12.780  4.9278 11.505  4.8397 1.275478       6.906992  
1 1 1 20 2  0  o 28.441  3.6423 8.2218  2.0813  8.2218  2.0813  8.2218  2.0813  28.441  3.6423 28.441  3.6423 -0.000000      0.000000  
1 1 1 20 2  1  o 29.730  1.5211 8.8621  0.9035  8.7024  1.3007  9.0111  1.2559  29.469  2.2069 29.990  2.0939 -0.5212803     3.042167  
1 1 1 20 2  2  o 100.760 1.6075 100.329 2.9379  98.385  3.4693  105.254 5.5237  99.113  1.7502 102.407 2.6969 -3.293655      3.215053  
1 1 1 20 2  3  o 148.503 2.2747 221.746 6.6527  220.648 10.337  222.523 8.6922  148.127 3.4892 148.879 2.9192 -0.7528381     4.549303  
1 1 1 20 2  4  o 71.450  1.6002 51.578  1.9390  51.875  2.2206  50.624  3.9782  71.960  1.5430 70.940  2.8039 1.019135       3.200438  
1 1 1 20 2  5  o 104.857 1.3457 110.080 2.8150  107.762 3.8295  112.804 4.1522  103.667 1.8470 106.047 1.9577 -2.380005      2.691481  
1 1 1 20 2  6  o 56.751  1.6271 34.451  1.5982  36.839  1.8823  28.283  3.0256  60.600  1.5530 52.902  2.8596 7.697857       3.254141  
1 1 1 20 2  7  o 27.968  1.8335 7.9828  1.0231  8.3673  1.4238  7.5722  1.4712  28.687  2.4817 27.249  2.6996 1.438150       3.666953  
1 1 1 20 2  8  o 10.114  3.0728 0.0324  1.1675  -1.1213 1.8162  0.8448  1.5240  9.1151  4.2157 11.114  4.4715 -1.998720      6.145504  
1 1 1 20 2  9  o 9.7667  3.0781 0.0652  1.2136  -0.1191 1.8175  0.2135  1.6303  9.7543  4.4001 9.7792  4.3055 -0.2498341E-01 6.156161  
1 1 1 20 3  0  o 144.014 2.7759 208.551 7.9819  210.460 11.264  206.626 11.312  144.683 3.8991 143.346 3.9523 -0.000000      0.000000  
1 1 1 20 3  1  o 98.327  1.3548 96.802  2.6625  95.838  3.6891  97.851  3.8465  97.818  1.8857 98.835  1.9459 -1.016830      2.709693  
1 1 1 20 3  2  o 125.595 1.9034 158.456 4.4539  158.679 5.3971  157.979 7.8860  125.819 2.1448 125.370 3.1451 0.4480667      3.806790  
1 1 1 20 3  3  o 46.395  1.7821 20.855  1.3803  22.923  2.9772  20.289  1.5579  47.776  3.1158 45.013  1.7305 2.762665       3.564106  
1 1 1 20 3  4  o 112.728 1.4817 127.711 3.3341  131.384 4.6152  123.702 4.8217  114.440 2.0164 111.016 2.1716 3.424347       2.963438  
1 1 1 20 3  5  o 13.075  3.1261 1.5814  0.9695  1.9779  1.4722  1.2778  1.2882  14.125  4.5731 12.026  4.2634 2.098886       6.252206  
1 1 1 20 3  6  o 29.216  2.9245 10.389  1.2265  11.437  1.3857  6.5989  2.6350  33.718  2.0549 24.714  5.4761 9.003754       5.848938  
1 1 1 20 3  7  o 34.744  1.8167 12.325  1.2601  13.080  1.7736  11.557  1.7905  35.843  2.4741 33.645  2.6609 2.198093       3.633348  
1 1 1 20 3  8  o 9.7528  3.0125 -0.0346 1.1200  -0.5836 1.7179  0.3712  1.4770  9.4010  4.2573 10.105  4.2633 -0.7036657     6.025018  
1 1 1 20 3  9  o 10.203  3.1413 0.3479  1.1966  0.9010  1.8192  -0.0738 1.5886  11.131  4.7156 9.2751  4.1516 1.855760       6.282686  
1 1 1 20 4  0  o 78.951  1.6039 62.589  2.5268  61.165  3.6001  63.971  3.5473  78.058  2.3105 79.844  2.2252 -0.000000      0.000000  
1 1 1 20 4  1  o 68.296  1.3179 46.783  1.6658  46.887  2.0074  46.554  2.9852  68.439  1.4666 68.152  2.1901 0.2870636      2.635779  
1 1 1 20 4  2  o 83.244  1.1676 69.418  1.9309  69.605  2.5876  69.183  2.9006  83.377  1.5517 83.110  1.7450 0.2667923      2.335151  
1 1 1 20 4  3  o 77.833  1.3817 57.586  2.0443  70.617  3.6229  51.499  2.4761  83.949  2.1578 71.716  1.7263 12.23307       2.763393  
1 1 1 20 4  4  o 38.902  1.2920 15.176  1.0046  15.074  1.4430  15.272  1.3996  38.774  1.8607 39.030  1.7930 -0.2564812     2.584022  
1 1 1 20 4  5  o 12.512  3.1936 1.3322  1.0199  1.4965  1.5443  1.2050  1.3581  13.043  4.6635 11.981  4.3645 1.061890       6.387262  
1 1 1 20 4  6  o 48.649  1.9358 24.169  1.4781  24.304  1.6459  23.609  3.3595  49.186  1.6731 48.111  3.4914 1.075024       3.871602  
1 1 1 20 4  7  o 28.778  2.8854 8.9949  1.5045  9.3697  1.8516  8.2667  2.5811  30.161  3.0695 27.394  4.8867 2.766113       5.770786  
1 1 1 20 4  8  o 42.639  1.5963 18.766  1.3599  19.379  1.9057  18.130  1.9413  43.383  2.1963 41.894  2.3169 1.489216       3.192513  
1 1 1 20 4  9  o 10.296  3.1365 0.4523  1.1754  1.0946  1.7629  -0.0618 1.5770  11.339  4.7136 9.2522  4.1390 2.087243       6.272900  
1 1 1 20 5  0  o 29.718  1.9408 9.0621  1.1331  9.2245  1.6584  8.9199  1.5518  29.953  2.8146 29.483  2.6730 -0.000000      0.000000  
1 1 1 20 5  1  o 185.426 3.2740 345.705 12.142  345.705 12.142  ?       ?       185.426 3.2740 ?       ?      ?              ?         
1 1 1 20 5  2  o 164.806 2.0416 272.586 6.6935  271.065 9.0020  274.468 10.010  164.327 2.7391 165.286 3.0282 -0.9584351     4.083164  
1 1 1 20 5  3  o 119.666 1.6095 142.212 3.8213  133.672 5.0381  153.779 5.8636  115.488 2.1812 123.844 2.3673 -8.356827      3.218996  
1 1 1 20 5  4  f 71.073  1.0658 50.732  1.4849  49.900  2.3350  51.298  1.9241  70.571  1.6543 71.576  1.3441 -1.005394      2.131530  
1 1 1 20 5  5  o 50.372  1.2079 25.464  1.2166  24.797  1.7162  26.139  1.7249  49.706  1.7263 51.037  1.6898 -1.330883      2.415727  
1 1 1 20 5  6  o 30.064  1.9883 9.1555  1.1839  9.3169  1.8111  9.0350  1.5645  30.265  2.9920 29.862  2.6195 0.4025307      3.976677  
1 1 1 20 5  7  o 13.655  3.2859 1.6475  1.1072  2.9334  1.7313  0.7575  1.4403  16.347  4.9064 10.964  4.3722 5.383123       6.571855  
1 1 1 20 5  8  o 23.954  2.8315 6.4353  1.3058  7.8529  1.8828  5.1212  1.8127  26.939  3.4946 20.970  4.4562 5.968668       5.662980  
1 1 1 20 6  0  o 92.701  1.7394 86.309  3.2117  85.415  4.6986  87.092  4.4001  92.237  2.5514 93.166  2.3648 -0.000000      0.000000  
1 1 1 20 6  1  o 52.620  1.5409 27.723  1.6216  27.723  1.6216  ?       ?       52.620  1.5409 ?       ?      ?              ?         
1 1 1 20 6  2  o 18.897  2.5812 3.6649  0.9337  3.2917  1.2361  4.1604  1.4246  17.774  3.6031 20.019  3.6970 -2.245331      5.162374  
1 1 1 20 6  3  f 58.436  1.2334 34.197  1.4393  33.975  1.9785  34.447  2.0977  58.237  1.6987 58.635  1.7888 -0.3979721     2.466835  
1 1 1 20 6  4  o 101.817 1.2688 101.825 2.5015  111.932 4.1695  96.142  3.1267  105.664 1.9730 97.971  1.5957 7.693481       2.537530  
1 1 1 20 6  5  o 39.601  1.6932 15.811  1.3315  15.595  1.9986  15.984  1.7854  39.340  2.5402 39.861  2.2395 -0.5210533     3.386452  
1 1 1 20 6  6  o 23.007  2.5581 5.4194  1.1736  5.6728  1.7415  5.2086  1.5885  23.483  3.7080 22.532  3.5250 0.9509449      5.116113  
1 1 1 20 6  7  o 18.124  4.1164 3.4323  1.5147  3.2733  1.7287  3.9581  3.1429  17.202  4.8284 19.045  6.6684 -1.842628      8.232894  
1 1 1 20 6  8  o 16.059  3.4392 3.1021  1.2801  1.7807  1.8673  4.2735  1.7581  13.197  5.0511 18.920  4.6687 -5.722633      6.878310  
1 1 1 20 7  0  o 10.702  3.7400 1.5395  1.1854  -0.4370 1.9539  2.6908  1.4913  7.5094  5.0057 13.895  5.5582 -0.000000      0.000000  
1 1 1 20 7  1  o 128.085 2.1053 167.278 4.8948  170.936 5.8443  158.682 8.9586  130.585 2.2377 125.585 3.5668 5.000000       4.210610  
1 1 1 20 7  2  o 102.399 1.3901 104.868 2.8375  103.112 3.8452  106.968 4.2044  101.465 1.8948 103.332 2.0344 -1.867851      2.780148  
1 1 1 20 7  3  o 116.258 1.5653 135.401 3.6268  132.611 4.9049  138.767 5.3871  114.955 2.1334 117.561 2.2912 -2.606239      3.130665  
1 1 1 20 7  4  o 15.781  2.9437 1.7013  0.9742  5.0111  1.8670  0.4630  1.1419  21.862  4.4245 9.7004  3.8840 12.16143       5.887395  
1 1 1 20 7  5  o 47.550  1.5592 23.023  1.4617  20.515  2.1826  25.063  1.9682  45.146  2.4173 49.954  1.9700 -4.807770      3.118346  
1 1 1 20 7  6  o 44.803  1.4757 20.215  1.3198  20.909  1.9397  19.616  1.8010  45.510  2.1310 44.097  2.0421 1.412319       2.951496  
1 1 1 20 7  7  o 34.665  2.6126 12.268  1.5598  11.971  1.7905  13.202  3.1771  34.201  2.6175 35.128  4.5222 -0.9272652     5.225138  
1 1 1 20 7  8  o 9.8846  3.1142 -0.1648 1.2513  -0.1237 1.7640  -0.2064 1.7753  9.9235  4.4101 9.8456  4.3983 0.7794285E-01  6.228460  
1 1 1 20 8  0  o 65.333  1.9101 42.983  2.4834  43.208  3.4312  42.735  3.5990  65.526  2.6274 65.140  2.7734 -0.000000      0.000000  
1 1 1 20 8  1  o 100.019 1.6083 100.242 2.7207  100.226 3.1071  100.295 5.6331  100.061 1.5526 99.976  2.8172 0.8473969E-01  3.216699  
1 1 1 20 8  2  o 35.815  1.8303 12.180  1.2751  9.6853  1.6002  16.519  2.1103  31.063  2.5757 40.566  2.6011 -9.502974      3.660604  
1 1 1 20 8  3  o 144.765 1.9202 210.184 5.5155  206.585 7.3245  214.898 8.3824  143.383 2.5542 146.147 2.8678 -2.764191      3.840313  
1 1 1 20 8  4  o 99.719  1.2740 100.055 2.4651  98.382  3.9872  101.091 3.1363  99.005  2.0136 100.433 1.5614 -1.427582      2.548060  
1 1 1 20 8  5  o 48.353  1.4445 23.332  1.3880  24.884  2.1093  22.147  1.8433  49.752  2.1198 46.954  1.9629 2.797768       2.889005  
1 1 1 20 8  6  o 24.540  2.4911 6.1519  1.2154  7.1501  1.7811  5.2820  1.6627  26.421  3.3706 22.659  3.6689 3.761976       4.982110  
1 1 1 20 8  7  o 13.435  3.8652 1.2998  1.5236  1.6416  1.7575  0.2658  3.0568  13.272  4.9455 13.597  5.9415 -0.3258066     7.730405  
1 1 1 20 8  8  o 10.913  3.2827 0.6088  1.2550  0.6679  1.8033  0.5534  1.7478  11.055  4.6898 10.771  4.5946 0.2847261      6.565453  
1 1 1 20 9  0  o 153.614 2.7369 237.347 8.3412  236.551 12.523  237.981 11.183  153.333 4.0900 153.895 3.6378 -0.000000      0.000000  
1 1 1 20 9  1  o 52.211  1.1406 27.250  1.1796  26.957  1.5599  27.642  1.8029  51.888  1.5031 52.534  1.7160 -0.6456795     2.281212  
1 1 1 20 9  2  o 44.105  1.5033 19.518  1.2648  19.511  1.5688  19.531  2.1381  44.117  1.7780 44.092  2.4245 0.2487564E-01  3.006582  
1 1 1 20 9  3  o 80.626  1.2764 64.696  2.0499  57.414  2.7811  73.358  3.0331  75.690  1.8372 85.563  1.7725 -9.873207      2.552804  
1 1 1 20 9  4  o 40.087  1.4332 16.541  1.0753  15.000  1.8390  17.341  1.3255  38.596  2.3823 41.578  1.5940 -2.981892      2.866432  
1 1 1 20 9  5  o 56.643  1.3471 32.403  1.5162  30.887  2.2452  33.675  2.0558  55.398  2.0264 57.888  1.7756 -2.489094      2.694277  
1 1 1 20 9  6  o 54.334  1.3369 29.850  1.4501  28.244  2.0722  31.391  2.0300  52.881  1.9593 55.787  1.8194 -2.906387      2.673766  
1 1 1 20 9  7  o 12.465  3.7903 -0.1829 1.5042  -0.9855 1.7334  2.2650  3.0272  9.0708  4.1647 15.858  6.3342 -6.787530      7.580668  
1 1 1 20 9  8  o 9.4186  3.0557 -0.6152 1.3124  -0.1772 1.8397  -1.0691 1.8729  9.8609  4.4387 8.9763  4.2009 0.8846292      6.111462  
1 1 1 20 10 0  o 15.712  4.5017 3.3190  1.3648  2.6876  1.7380  4.3345  2.2042  13.558  6.0644 17.865  6.6548 -0.000000      0.000000  
1 1 1 20 10 1  o 21.430  2.2425 4.6105  0.9584  4.1572  1.3141  5.1256  1.4008  20.306  3.2358 22.555  3.1054 -2.248665      4.484915  
1 1 1 20 10 2  o 35.566  1.3903 12.457  0.9714  11.559  1.2438  13.861  1.5556  33.959  1.8313 37.174  2.0923 -3.214893      2.780555  
1 1 1 20 10 3  o 16.561  3.7294 2.7579  1.3196  2.3912  2.4801  2.9027  1.5585  16.483  5.9082 16.638  4.5528 -0.1549797     7.458888  
1 1 1 20 10 4  o 14.942  3.0378 2.4981  1.0666  0.2374  1.9136  3.5168  1.2846  11.574  4.8665 18.309  3.6374 -6.734909      6.075662  
1 1 1 20 10 5  o 28.646  1.9338 8.1333  1.0062  8.8133  1.8984  7.8677  1.1866  29.373  3.2316 27.920  2.1249 1.452991       3.867679  
1 1 1 20 10 6  o 36.027  1.8086 13.276  1.2986  12.960  1.9044  13.550  1.7754  35.591  2.6754 36.464  2.4345 -0.8731117     3.617262  
1 1 1 20 10 7  o 17.587  3.8401 3.7747  1.3968  4.0285  1.5777  2.8543  3.0041  18.819  4.2864 16.355  6.3729 2.464056       7.680286  
1 1 1 20 10 8  o 32.402  2.1377 11.449  1.3806  12.782  2.0030  10.244  1.9055  34.285  2.9211 30.519  3.1218 3.766125       4.275301  
1 1 1 20 11 0  o 91.193  2.6068 83.570  4.7459  83.570  4.7459  83.570  4.7459  91.193  2.6068 91.193  2.6068 -0.000000      0.000000  
1 1 1 20 11 1  o 49.611  1.5537 22.995  1.3833  21.085  1.6020  28.594  2.7426  45.870  1.7462 53.353  2.5703 -7.482662      3.107361  
1 1 1 20 11 2  o 60.991  2.9491 36.509  3.1082  35.456  3.5628  39.866  6.3590  59.370  3.0005 62.613  5.0780 -3.242561      5.898242  
1 1 1 20 11 3  o 16.192  3.0558 2.7687  0.9988  2.7806  1.5521  2.7602  1.3049  16.243  4.5804 16.142  4.0462 0.1011868      6.111596  
1 1 1 20 11 4  o 43.515  1.3946 18.869  1.1781  19.661  1.9297  18.398  1.4875  44.214  2.1822 42.815  1.7371 1.399548       2.789143  
1 1 1 20 11 5  o 60.855  1.1652 36.532  1.3283  39.265  2.3689  35.279  1.6042  62.427  1.8973 59.283  1.3530 3.143787       2.330356  
1 1 1 20 11 6  o 76.597  1.2586 59.274  1.9277  60.110  2.7119  58.420  2.7407  77.153  1.7575 76.041  1.8021 1.111526       2.517235  
1 1 1 20 11 7  o 11.567  3.5359 0.4095  1.5380  1.3879  1.8009  -2.2271 2.9564  12.417  4.9088 10.717  5.0907 1.700055       7.071875  
1 1 1 20 11 8  o 20.663  2.8997 4.9932  1.1710  7.0929  1.7793  3.3889  1.5553  24.991  3.5598 16.334  4.5783 8.657740       5.799373  
1 1 1 20 12 0  o 38.223  2.9853 14.917  2.2547  14.917  2.2547  14.917  2.2547  38.223  2.9853 38.223  2.9853 -0.000000      0.000000  
1 1 1 20 12 1  o 67.499  1.1458 46.077  1.4920  47.363  1.8910  43.957  2.4285  68.776  1.3747 66.222  1.8336 2.553284       2.291698  
1 1 1 20 12 2  o 56.867  1.0390 32.624  1.1720  34.480  1.5891  30.410  1.7357  58.662  1.3544 55.071  1.5758 3.590309       2.077920  
1 1 1 20 12 3  o 19.076  3.2969 3.9422  1.1878  4.1402  1.4312  3.5040  2.1293  19.880  3.7370 18.273  5.4325 1.606932       6.593779  
1 1 1 20 12 4  o 30.870  1.5530 9.4948  0.9236  10.052  1.5467  9.1860  1.1515  31.532  2.4527 30.208  1.9059 1.323771       3.106096  
1 1 1 20 12 5  o 72.742  1.1692 52.517  1.6174  55.667  2.7893  50.922  1.9852  74.293  1.8772 71.191  1.3943 3.101578       2.338370  
1 1 1 20 12 6  o 29.708  2.0581 9.0227  1.2098  9.9057  1.8820  8.4009  1.5793  30.883  3.0470 28.533  2.7676 2.349361       4.116292  
1 1 1 20 12 7  o 24.371  3.2560 6.7493  1.5382  5.3243  1.9986  8.8205  2.4094  20.955  4.8591 27.787  4.3355 -6.832340      6.512074  
1 1 1 20 13 0  o 45.757  2.6649 21.229  2.4215  21.229  2.4215  21.229  2.4215  45.757  2.6649 45.757  2.6649 -0.000000      0.000000  
1 1 1 20 13 1  o 55.635  1.1100 30.552  1.2052  28.930  1.5267  33.234  1.9632  53.722  1.4209 57.549  1.7057 -3.826630      2.220008  
1 1 1 20 13 2  o 47.957  1.0608 23.046  1.0092  22.960  1.3434  23.156  1.5291  47.862  1.4034 48.051  1.5912 -0.1882095     2.121623  
1 1 1 20 13 3  o 36.150  2.3578 15.448  1.3524  17.568  1.5756  9.5167  2.6354  41.818  1.8839 30.482  4.3228 11.33546       4.715529  
1 1 1 20 13 4  o 21.395  2.1754 4.6416  0.8837  4.7558  1.5152  4.5826  1.0879  21.529  3.5190 21.261  2.5585 0.2680283      4.350785  
1 1 1 20 13 5  o 26.868  2.1730 8.0504  0.9893  6.2091  1.8838  8.7516  1.1625  24.338  3.8702 29.398  1.9772 -5.060970      4.346034  
1 1 1 20 13 6  o 11.028  3.2166 0.5226  1.1840  1.2604  1.6568  -0.2475 1.6927  12.225  4.7391 9.8305  4.3505 2.394418       6.433156  
1 1 1 20 13 7  o 25.115  2.3085 6.9479  1.1505  6.2766  1.6673  7.5579  1.5895  23.784  3.5051 26.447  3.0050 -2.663321      4.616906  
1 1 1 20 14 0  o 17.606  4.5679 4.2078  1.5363  3.2038  2.1324  5.2914  2.2153  14.673  6.7132 20.539  6.1963 -0.000000      0.000000  
1 1 1 20 14 1  o 80.192  1.8576 63.978  2.8153  62.338  3.4364  67.323  4.9095  78.745  2.1820 81.639  3.0069 -2.893623      3.715125  
1 1 1 20 14 2  o 35.419  1.8713 13.818  1.1098  15.032  1.2954  10.467  2.1513  38.705  1.6734 32.133  3.3476 6.572369       3.742539  
1 1 1 20 14 3  o 11.586  3.0493 1.1112  0.9412  0.8452  1.4874  1.2889  1.2156  11.381  4.4731 11.792  4.1453 -0.4111700     6.098517  
1 1 1 20 14 4  o 13.665  2.7255 2.1821  0.8657  0.1782  1.6125  2.9936  1.0262  10.482  4.4402 16.849  3.1618 -6.366207      5.450930  
1 1 1 20 14 5  o 7.4919  2.5333 -1.4731 0.9312  -1.7879 1.8121  -1.3602 1.0855  8.5876  4.0426 6.3962  3.0543 2.191422       5.066694  
1 1 1 20 14 6  o 33.271  1.6842 11.890  0.9571  10.676  1.8832  12.313  1.1113  31.749  2.9657 34.794  1.5970 -3.044815      3.368377  
1 1 1 20 14 7  o 8.0524  2.7171 -1.5097 1.2068  -1.5129 1.6572  -1.5061 1.7608  7.9083  3.7757 8.1966  3.9082 -0.2882438     5.434186  
1 1 1 20 15 0  o 7.1385  3.4519 -1.4257 1.5099  -2.9298 2.1384  0.0698  2.1323  5.8431  4.2076 8.4340  5.4735 -0.000000      0.000000  
1 1 1 20 15 1  o 27.158  1.7532 7.3379  0.9392  6.8520  1.2151  8.0588  1.4801  26.072  2.3303 28.245  2.6201 -2.173304      3.506482  
1 1 1 20 15 2  o 20.987  2.0860 4.4884  0.8657  4.5295  1.1450  4.4336  1.3225  21.127  2.7099 20.846  3.1721 0.2808685      4.171995  
1 1 1 20 15 3  o 26.592  2.6099 6.0018  1.1615  9.8428  2.6808  5.1141  1.2888  30.764  4.3571 22.420  2.8742 8.343960       5.219720  
1 1 1 20 15 4  o 24.603  2.3258 6.2855  1.1396  5.7184  1.6269  6.8318  1.5968  23.464  3.4667 25.742  3.1016 -2.278482      4.651675  
1 1 1 20 15 5  o 12.217  2.9770 1.5774  0.9026  0.2746  1.7832  2.0262  1.0466  10.850  4.6351 13.584  3.7370 -2.734402      5.953922  
1 1 1 20 15 6  o 10.439  2.9727 0.7998  0.9758  -0.3017 1.7563  1.2917  1.1737  9.6601  4.3433 11.218  4.0601 -1.557830      5.945475  
1 1 1 20 16 0  o 29.008  2.2362 8.8200  1.1813  8.8655  1.4370  8.7253  2.0745  29.374  2.4801 28.642  3.7217 -0.000000      0.000000  
1 1 1 20 16 1  o 16.565  2.7977 2.8620  0.9196  2.1330  1.2190  3.8248  1.4009  14.181  4.0787 18.950  3.8304 -4.769388      5.595391  
1 1 1 20 16 2  o 41.641  1.2044 17.679  0.9853  18.986  1.3086  15.968  1.4973  43.470  1.5052 39.811  1.8805 3.658333       2.408737  
1 1 1 20 16 3  o 16.338  3.5803 2.7368  1.1053  2.9861  2.5450  2.6789  1.2270  16.975  5.9950 15.702  3.9161 1.273002       7.160685  
1 1 1 20 16 4  o 33.321  1.7512 11.351  1.1657  12.066  1.6633  10.660  1.6343  34.370  2.4197 32.272  2.5321 2.097572       3.502349  
1 1 1 20 16 5  o 12.153  3.2081 0.8545  0.9204  2.8770  1.9803  0.2973  1.0394  15.659  5.3053 8.6465  3.6084 7.012185       6.416104  
1 1 1 20 16 6  o 10.911  2.9445 0.0279  0.9228  2.9892  1.7713  -1.0752 1.0811  15.324  5.0175 6.4983  3.0828 8.825365       5.888905  
1 1 1 20 17 0  o 80.115  1.5473 65.061  2.4190  62.727  3.8127  66.633  3.1295  78.835  2.4232 81.395  1.9248 -0.000000      0.000000  
1 1 1 20 17 1  o 49.696  1.0698 24.900  1.0571  25.537  1.4309  24.135  1.5685  50.413  1.4191 48.979  1.6012 1.434597       2.139600  
1 1 1 20 17 2  o 27.902  1.5645 7.7205  0.8625  6.6832  1.1205  9.2293  1.3513  25.661  2.1832 30.143  2.2416 -4.482180      3.129076  
1 1 1 20 17 3  o 35.818  1.9772 12.501  1.2010  14.430  2.5517  11.952  1.3612  37.282  3.4222 34.353  1.9813 2.929230       3.954311  
1 1 1 20 17 4  o 27.387  1.8496 8.1289  0.9204  6.7303  1.6063  8.8125  1.1230  25.343  3.1692 29.431  1.9078 -4.088543      3.699130  
1 1 1 20 17 5  o 33.950  1.5620 11.934  0.9209  11.972  1.8238  11.921  1.0670  33.685  2.7071 34.215  1.5592 -0.5300865     3.123981  
1 1 1 20 17 6  o 31.111  1.7111 10.214  0.9349  10.413  1.8203  10.143  1.0895  30.873  2.9481 31.348  1.7378 -0.4755135     3.422118  
1 1 1 20 18 0  f 9.3402  3.8979 0.7870  1.2477  -0.0595 1.6035  2.0857  1.9863  7.0882  4.6587 11.592  6.2508 -0.000000      0.000000  
1 1 1 20 18 1  o 41.659  1.2059 17.616  0.9598  17.869  1.1975  17.160  1.6049  42.138  1.4209 41.180  1.9487 0.9583054      2.411703  
1 1 1 20 18 2  o 29.585  1.4668 8.8453  0.8623  8.5765  1.1488  9.1922  1.3052  29.093  1.9744 30.078  2.1696 -0.9851494     2.933543  
1 1 1 20 18 3  o 25.254  2.5625 6.2103  1.1055  7.8796  2.3611  5.7417  1.2510  26.919  4.3856 23.588  2.6519 3.331310       5.125010  
1 1 1 20 18 4  o 32.454  1.4918 10.558  0.9072  11.731  1.6251  10.026  1.0934  33.574  2.4202 31.334  1.7448 2.239586       2.983594  
1 1 1 20 18 5  o 9.2077  2.9171 -0.2154 1.1210  0.2677  1.5775  -0.7083 1.5933  9.8225  4.2802 8.5929  3.9644 1.229558       5.834139  
1 1 1 20 19 0  o 69.838  1.4312 49.865  1.9333  51.787  2.4763  46.865  3.0939  71.686  1.7295 67.990  2.2809 -0.000000      0.000000  
1 1 1 20 19 1  o 39.903  1.4359 16.121  1.1169  16.567  1.8025  15.844  1.4230  40.274  2.2378 39.532  1.7998 0.7418480      2.871744  
1 1 1 20 19 2  o 25.615  1.6312 6.7819  0.8087  6.9640  1.0308  6.4905  1.3040  26.151  1.9709 25.080  2.5998 1.071062       3.262407  
1 1 1 20 19 3  o 19.370  3.1544 4.8269  1.0883  3.2092  2.2736  5.3077  1.2395  16.268  5.6740 22.471  2.7581 -6.203394      6.308804  
1 1 1 20 19 4  o 24.398  1.9788 6.4355  0.8859  6.0596  1.5732  6.6101  1.0721  23.552  3.3398 25.243  2.1235 -1.690779      3.957675  
1 1 1 20 19 5  f 9.8448  2.9147 0.6220  0.8252  0.9049  1.7785  0.5443  0.9316  11.049  4.6709 8.6402  3.4878 2.409258       5.829389  
1 1 1 20 20 0  o 8.0959  3.5881 0.1140  1.1298  -0.6668 1.3814  1.6913  1.9633  5.7231  3.9311 10.469  6.0038 -0.000000      0.000000  
1 1 1 20 20 1  o 34.772  1.4077 12.351  0.9519  12.513  1.5402  12.251  1.2108  34.861  2.2091 34.682  1.7455 0.1787186      2.815495  
1 1 1 20 20 2  o 23.368  1.8525 5.6630  0.8458  5.4431  1.0778  6.0152  1.3644  22.888  2.3546 23.848  2.8605 -0.9603367     3.704987  
1 1 1 20 20 3  o 17.240  3.0147 3.5812  0.9767  3.2780  1.8100  3.7057  1.1600  16.233  5.0463 18.246  3.2999 -2.013014      6.029469  
1 1 1 20 20 4  o 16.191  3.2057 3.3139  1.0845  2.9890  1.5684  3.6115  1.5012  15.317  4.6845 17.065  4.3774 -1.747972      6.411410  
1 1 1 20 21 0  o 9.1671  3.8758 0.9650  1.1278  0.5439  1.3347  2.0166  2.1092  7.3400  4.5819 10.994  6.2524 -0.000000      0.000000  
1 1 1 20 21 1  o 15.780  2.8011 2.5862  0.9221  4.6617  1.5085  1.3480  1.1652  20.215  3.8692 11.345  4.0513 8.869372       5.602103  
1 1 1 20 21 2  o 35.631  1.2101 13.140  0.8195  13.429  1.0194  12.612  1.3777  36.336  1.4027 34.927  1.9723 1.409027       2.420269  
1 1 1 20 21 3  o 11.722  3.3318 1.3532  1.0966  1.0347  2.2766  1.4494  1.2513  11.997  5.1835 11.448  4.1873 0.5487528      6.663514  
1 1 1 20 22 0  o 25.379  2.4015 6.7702  1.0548  6.4059  1.2385  7.7324  2.0128  24.533  2.5746 26.225  4.0546 -0.000000      0.000000  
1 1 1 20 22 1  o 19.250  2.6356 4.2456  0.9201  4.3885  1.6546  4.1817  1.1071  18.831  4.4570 19.670  2.8143 -0.8387527     5.271161  
1 1 1 20 22 2  o 12.141  2.7167 1.5109  0.7262  0.9663  0.8888  2.6043  1.2594  9.6943  3.5308 14.589  4.1299 -4.894231      5.433496  
1 1 1 21 1  0  o 191.838 5.2012 371.436 19.923  371.436 19.923  371.436 19.923  191.838 5.2012 191.838 5.2012 -0.000000      0.000000  
1 1 1 21 1  1  o 26.817  1.7319 7.2050  0.9280  6.7632  1.2899  7.6788  1.3359  25.965  2.4840 27.669  2.4141 -1.704384      3.463808  
1 1 1 21 1  2  o 43.227  1.8075 18.763  1.2495  18.779  1.3972  18.698  2.7915  43.310  1.6131 43.143  3.2352 0.1674995      3.615049  
1 1 1 21 1  3  o 82.663  1.1991 68.362  1.9642  67.699  2.6011  69.242  2.9963  82.208  1.5820 83.117  1.8025 -0.9095764     2.398274  
1 1 1 21 1  4  o 118.712 2.0282 142.504 4.2371  143.449 4.9436  139.890 8.2249  119.607 2.0666 117.817 3.4905 1.789627       4.056449  
1 1 1 21 1  5  o 11.098  2.8094 0.6739  0.9096  -0.6703 1.2841  2.0274  1.2885  8.1656  3.6902 14.031  4.2372 -5.864952      5.618833  
1 1 1 21 1  6  o 28.749  1.7559 8.3997  1.0024  7.2128  1.4091  9.6161  1.4264  26.661  2.6425 30.836  2.3129 -4.175459      3.511761  
1 1 1 21 1  7  o 17.202  3.3429 3.3843  1.1783  3.7945  1.4509  2.5896  2.0195  18.681  3.9994 15.723  5.3576 2.957972       6.685750  
1 1 1 21 1  8  o 36.467  1.7134 13.785  1.2443  14.723  1.8668  13.036  1.6692  37.537  2.4866 35.397  2.3579 2.139385       3.426790  
1 1 1 21 2  0  o 70.157  2.2467 49.436  3.1453  49.436  3.1453  49.436  3.1453  70.157  2.2467 70.157  2.2467 -0.000000      0.000000  
1 1 1 21 2  1  o 68.025  1.1478 46.436  1.5582  43.517  2.2254  49.242  2.1823  65.920  1.6880 70.130  1.5559 -4.209572      2.295669  
1 1 1 21 2  2  o 121.125 2.7929 146.894 6.7111  122.587 9.1549  175.131 9.8669  110.310 4.1496 131.940 3.7392 -21.62978      5.585742  
1 1 1 21 2  3  o 63.426  1.0915 40.169  1.3791  38.921  1.8571  41.703  2.0591  62.336  1.4896 64.517  1.5958 -2.181419      2.183029  
1 1 1 21 2  4  o 40.959  1.9854 17.861  1.2828  18.557  1.4434  15.242  2.7989  43.039  1.6768 38.879  3.5995 4.160488       3.970872  
1 1 1 21 2  5  o 75.191  1.1425 56.333  1.7104  52.985  2.2909  60.551  2.5712  72.688  1.5758 77.694  1.6547 -5.005676      2.284967  
1 1 1 21 2  6  o 37.013  1.4294 13.818  1.0580  13.749  1.5040  13.886  1.4887  36.919  2.0369 37.107  2.0059 -0.1879883     2.858823  
1 1 1 21 2  7  o 13.409  3.6688 1.3043  1.2603  1.0461  1.4627  2.0486  2.4835  11.597  4.4616 15.221  5.8254 -3.624543      7.337683  
1 1 1 21 2  8  o 40.244  1.4439 16.260  1.1251  18.411  1.8832  15.065  1.4031  42.143  2.2343 38.345  1.8295 3.797646       2.887762  
1 1 1 21 3  0  o 74.195  1.6530 55.053  2.4325  53.282  3.2431  57.331  3.6781  72.847  2.2306 75.543  2.4400 -0.000000      0.000000  
1 1 1 21 3  1  o 65.854  1.0717 43.414  1.4115  43.613  2.0043  43.217  1.9881  66.004  1.5184 65.704  1.5130 0.3000259      2.143462  
1 1 1 21 3  2  o 86.363  1.5223 74.793  2.6187  83.732  3.7465  66.252  3.6619  91.421  2.0490 81.305  2.2519 10.11590       3.044614  
1 1 1 21 3  3  o 49.993  1.2172 25.217  1.1754  25.714  1.4891  24.396  1.9145  50.666  1.4695 49.320  1.9409 1.346188       2.434406  
1 1 1 21 3  4  o 56.646  1.6250 34.003  1.6294  36.448  1.9431  28.211  2.9906  60.320  1.6107 52.973  2.8228 7.347168       3.250009  
1 1 1 21 3  5  o 40.306  1.3576 16.323  1.0932  16.066  1.5759  16.561  1.5177  39.996  1.9701 40.616  1.8684 -0.6200294     2.715133  
1 1 1 21 3  6  o 16.831  2.9110 3.0079  0.9769  3.7010  1.4467  2.4271  1.3243  18.587  4.0061 15.074  4.2247 3.513590       5.822067  
1 1 1 21 3  7  o 14.007  3.6695 1.8530  1.3664  2.3508  1.6486  0.7608  2.4419  14.841  4.8406 13.174  5.5164 1.666302       7.339046  
1 1 1 21 3  8  o 27.395  2.4043 8.1932  1.3004  9.6514  1.8479  6.7628  1.8302  30.020  3.0779 24.770  3.6945 5.250025       4.808606  
1 1 1 21 4  0  o 37.172  2.0216 14.487  1.4388  16.679  1.9272  11.727  2.1625  40.604  2.3905 33.739  3.2608 -0.000000      0.000000  
1 1 1 21 4  1  o 39.288  1.7246 16.273  1.2548  17.961  1.5594  13.173  2.1132  42.349  1.8412 36.226  2.9166 6.122452       3.449174  
1 1 1 21 4  2  o 88.139  1.4593 74.787  2.3841  70.149  2.8365  85.947  4.4001  83.697  1.6945 92.582  2.3763 -8.884865      2.918639  
1 1 1 21 4  3  o 82.572  1.2374 68.398  2.0273  68.778  2.7063  67.913  3.0602  82.846  1.6333 82.298  1.8592 0.5476379      2.474763  
1 1 1 21 4  4  o 146.449 1.9006 216.228 5.5163  220.175 7.3616  211.174 8.3305  148.035 2.4865 144.863 2.8753 3.171982       3.801287  
1 1 1 21 4  5  o 75.682  1.1649 57.189  1.7577  54.331  2.3732  60.661  2.6159  73.602  1.6122 77.762  1.6820 -4.159660      2.329876  
1 1 1 21 4  6  o 43.140  1.4468 18.866  1.2385  17.932  1.8437  19.633  1.6719  42.135  2.1878 44.144  1.8936 -2.008595      2.893510  
1 1 1 21 4  7  o 16.998  3.8351 3.1646  1.4237  2.9994  1.7653  3.4721  2.4079  16.399  4.9608 17.597  5.8501 -1.197716      7.670287  
1 1 1 21 4  8  o 8.6443  2.8441 -1.1041 1.2077  -1.4827 1.6918  -0.7106 1.7245  8.2005  3.8743 9.0881  4.1648 -0.8876114     5.688250  
1 1 1 21 5  0  o 139.287 2.6487 194.382 7.3496  204.072 10.853  186.175 9.9884  142.476 3.8148 136.098 3.6755 -0.000000      0.000000  
1 1 1 21 5  1  o 103.457 1.8178 110.472 3.4690  116.027 4.2251  98.979  6.0770  107.626 1.9629 99.287  3.0603 8.338959       3.635699  
1 1 1 21 5  2  o 72.364  1.1746 52.463  1.6914  52.571  2.2814  52.332  2.5204  72.453  1.5744 72.275  1.7436 0.1774750      2.349239  
1 1 1 21 5  3  o 74.297  1.1973 55.196  1.7720  54.041  2.3903  56.606  2.6402  73.442  1.6273 75.152  1.7566 -1.710526      2.394514  
1 1 1 21 5  4  o 75.148  1.2318 56.736  1.8405  57.593  2.4827  55.689  2.7423  75.793  1.6379 74.504  1.8403 1.288818       2.463618  
1 1 1 21 5  5  o 84.451  1.2319 71.561  2.0795  74.941  2.9669  68.298  2.9155  86.415  1.7167 82.488  1.7673 3.927689       2.463767  
1 1 1 21 5  6  o 41.458  1.6037 17.919  1.2740  15.195  2.0264  19.700  1.6382  38.695  2.6184 44.221  1.8523 -5.526386      3.207317  
1 1 1 21 5  7  o 12.650  3.5299 1.1677  1.3795  2.0176  1.6604  -0.7267 2.4787  13.943  4.8502 11.356  5.1299 2.586847       7.059730  
1 1 1 21 5  8  o 11.236  3.2635 0.9211  1.1807  0.5869  1.6492  1.2726  1.6913  10.605  4.4912 11.867  4.7362 -1.261444      6.527073  
1 1 1 21 6  0  o 224.512 3.9814 505.941 17.794  541.076 26.507  477.122 24.007  231.547 5.7317 217.478 5.5274 -0.000000      0.000000  
1 1 1 21 6  1  o 134.698 2.4235 181.967 6.5288  181.967 6.5288  ?       ?       134.698 2.4235 ?       ?      ?              ?         
1 1 1 21 6  2  o 42.902  1.2739 18.443  1.0908  16.858  1.5222  20.115  1.5638  41.006  1.8561 44.799  1.7454 -3.793125      2.547826  
1 1 1 21 6  3  o 54.249  1.8563 30.721  1.8647  32.987  2.2950  26.320  3.1988  57.359  2.0006 51.139  3.1276 6.219803       3.712701  
1 1 1 21 6  4  o 78.930  1.1786 61.967  1.7875  64.427  3.0007  60.614  2.2255  80.099  1.8731 77.760  1.4310 2.338921       2.357159  
1 1 1 21 6  5  o 54.381  1.2725 29.732  1.3772  29.487  2.0472  29.935  1.8613  54.163  1.8898 54.599  1.7045 -0.4354820     2.544978  
1 1 1 21 6  6  o 45.444  1.3826 20.880  1.2511  20.437  1.8464  21.256  1.7013  44.976  2.0527 45.913  1.8527 -0.9365120     2.765136  
1 1 1 21 6  7  o 30.329  2.5878 9.8833  1.4198  10.091  1.6973  9.3997  2.5911  31.253  2.7154 29.404  4.4061 1.848639       5.175580  
1 1 1 21 6  8  o 15.459  3.4629 3.0097  1.2135  2.5927  1.8293  3.3375  1.6217  14.514  5.0868 16.404  4.7001 -1.889842      6.925816  
1 1 1 21 7  0  o 7.3758  3.4635 -0.6485 1.3960  -3.3200 2.5027  0.5582  1.6819  6.4063  4.5997 8.3453  5.1794 -0.000000      0.000000  
1 1 1 21 7  1  o 56.651  1.3941 31.454  1.5475  28.824  1.9675  35.720  2.5060  53.626  1.8345 59.676  2.0997 -6.049820      2.788189  
1 1 1 21 7  2  o 100.112 1.3667 100.586 2.7306  101.688 3.7518  99.345  3.9816  100.705 1.8628 99.518  2.0005 1.187271       2.733448  
1 1 1 21 7  3  o 36.168  1.9194 13.358  1.3658  15.125  1.8624  11.300  2.0091  38.819  2.3988 33.518  2.9971 5.300888       3.838827  
1 1 1 21 7  4  o 72.662  1.1022 52.761  1.5513  53.711  2.5420  52.198  1.9583  73.156  1.7374 72.169  1.3567 0.9873810      2.204349  
1 1 1 21 7  5  o 9.7655  3.0930 -0.6482 1.2136  -0.6110 1.9721  -0.6708 1.5397  10.487  4.6615 9.0440  4.0665 1.442848       6.185960  
1 1 1 21 7  6  o 9.6950  3.0370 -0.4015 1.1559  -0.1295 1.7632  -0.6064 1.5307  10.381  4.5245 9.0086  4.0523 1.372870       6.073924  
1 1 1 21 7  7  o 13.429  3.7752 1.4816  1.4730  1.5632  1.8201  1.3267  2.5076  13.083  4.9929 13.775  5.6638 -0.6920633     7.550379  
1 1 1 21 7  8  o 9.8486  2.9888 0.3634  1.0855  -0.4904 1.7413  0.9062  1.3884  9.2089  4.2054 10.488  4.2480 -1.279554      5.977565  
1 1 1 21 8  0  o 212.555 4.0544 458.803 17.193  451.098 24.704  466.042 23.944  210.743 5.8712 214.366 5.5932 -0.000000      0.000000  
1 1 1 21 8  1  o 98.328  1.5497 94.800  2.6539  92.564  3.0565  101.648 5.3499  96.115  1.5900 100.541 2.6606 -4.426407      3.099460  
1 1 1 21 8  2  o 137.709 2.3221 192.776 5.7357  195.073 6.7778  186.981 10.765  139.392 2.4312 136.027 3.9571 3.364990       4.644250  
1 1 1 21 8  3  o 87.511  1.3316 76.886  2.3158  77.433  3.1106  76.205  3.4685  87.877  1.7699 87.146  1.9901 0.7307205      2.663237  
1 1 1 21 8  4  o 47.835  1.2710 22.612  1.1619  24.144  1.9861  21.816  1.4326  49.024  2.0257 46.646  1.5356 2.378223       2.541921  
1 1 1 21 8  5  o 69.230  1.2452 48.131  1.7159  49.323  2.5678  47.169  2.3065  69.983  1.8346 68.476  1.6842 1.507057       2.490399  
1 1 1 21 8  6  o 30.777  2.0293 9.6378  1.2377  10.326  1.9069  9.1365  1.6269  31.679  3.0097 29.874  2.7229 1.804630       4.058598  
1 1 1 21 8  7  o 15.417  3.6472 2.8243  1.4123  3.6760  1.7218  1.0730  2.4689  17.692  4.7607 13.142  5.5268 4.550020       7.294479  
1 1 1 21 8  8  o 11.221  3.2237 0.9958  1.1972  -0.1081 1.7822  1.9034  1.6161  9.6956  4.3663 12.747  4.7439 -3.051526      6.447469  
1 1 1 21 9  0  o 93.294  1.8564 87.418  3.4472  87.985  5.0843  86.936  4.6898  93.557  2.7223 93.030  2.5247 -0.000000      0.000000  
1 1 1 21 9  1  f 114.510 1.8136 130.898 3.5527  130.145 4.0731  133.292 7.2638  113.957 1.7871 115.063 3.1565 -1.105736      3.627251  
1 1 1 21 9  2  o 138.425 2.3318 191.929 5.8409  190.503 6.9078  195.505 10.940  137.737 2.5076 139.114 3.9319 -1.376907      4.663503  
1 1 1 21 9  3  o 23.306  2.4698 5.5003  1.1498  5.8787  1.6676  5.1573  1.5876  24.072  3.4637 22.541  3.5216 1.530842       4.939566  
1 1 1 21 9  4  o 21.189  2.7837 4.1099  1.1069  7.1157  1.9510  2.6829  1.3442  26.457  3.6870 15.920  4.1716 10.53704       5.567479  
1 1 1 21 9  5  o 20.938  2.5604 4.1538  0.9979  5.9573  1.8056  3.3606  1.1974  24.055  3.7529 17.821  3.4839 6.234352       5.120754  
1 1 1 21 9  6  o 27.424  2.0985 7.5240  1.1352  9.1865  1.7898  6.4053  1.4682  29.883  2.9947 24.965  2.9406 4.917709       4.197030  
1 1 1 21 9  7  o 30.400  2.4609 9.5657  1.4271  8.5855  1.7391  11.587  2.4973  28.390  3.0629 32.409  3.8528 -4.018837      4.921896  
1 1 1 21 9  8  o 28.372  2.9316 9.8964  1.4740  10.741  1.8286  8.3294  2.4905  31.376  2.9140 25.369  5.0879 6.007368       5.863300  
1 1 1 21 10 0  o 56.046  2.0139 31.299  2.2241  28.732  2.9128  34.888  3.4441  53.327  2.7465 58.765  2.9461 -0.000000      0.000000  
1 1 1 21 10 1  o 67.465  1.4735 45.047  1.7376  44.427  2.0094  46.886  3.4597  66.603  1.5085 68.328  2.5317 -1.724297      2.947039  
1 1 1 21 10 2  o 40.903  1.2855 16.643  0.9997  16.335  1.2298  17.243  1.7165  40.370  1.5231 41.436  2.0713 -1.066147      2.571019  
1 1 1 21 10 3  o 84.739  1.6518 72.965  2.6232  74.355  3.2110  70.176  4.5487  86.059  1.8656 83.418  2.7264 2.640617       3.303577  
1 1 1 21 10 4  o 27.767  1.8382 7.8111  1.0165  7.6751  1.5006  7.9265  1.3819  27.528  2.7257 28.007  2.4671 -0.4793949     3.676403  
1 1 1 21 10 5  o 27.850  3.1686 8.3263  1.5146  8.0240  2.8785  8.4420  1.7811  26.965  5.5277 28.735  3.0992 -1.770231      6.337260  
1 1 1 21 10 6  o 16.867  3.5110 3.2286  1.2612  2.9399  1.9486  3.4367  1.6545  16.260  5.2609 17.473  4.6509 -1.213268      7.022017  
1 1 1 21 10 7  o 10.758  3.3471 0.2162  1.3490  0.5340  1.6314  -0.4709 2.3987  10.560  4.4692 10.955  4.9837 -0.3954792     6.694146  
1 1 1 21 11 0  o 9.7216  4.2653 -0.3514 1.5326  -1.5458 1.8186  2.5765  2.8473  6.0887  4.2580 13.354  7.3919 -0.000000      0.000000  
1 1 1 21 11 1  o 44.383  1.3021 20.017  1.1200  20.851  1.4352  18.716  1.7912  45.603  1.5736 43.163  2.0749 2.440067       2.604125  
1 1 1 21 11 2  o 43.513  1.2301 19.065  1.0586  19.440  1.4045  18.571  1.6109  44.023  1.5952 43.003  1.8730 1.020473       2.460206  
1 1 1 21 11 3  o 54.987  1.4470 30.624  1.4834  31.060  1.8047  29.717  2.6044  55.645  1.6216 54.329  2.3969 1.316395       2.893922  
1 1 1 21 11 4  o 39.676  1.3936 15.772  1.0681  16.251  1.7662  15.495  1.3412  40.108  2.2018 39.243  1.7088 0.8643188      2.787107  
1 1 1 21 11 5  o 35.127  1.7210 12.505  1.0357  12.699  2.1059  12.443  1.1896  35.139  2.9965 35.116  1.6938 0.2371597E-01  3.442044  
1 1 1 21 11 6  o 9.9412  3.1034 -0.2373 1.2150  -0.6644 1.7915  0.1265  1.6534  9.6048  4.3487 10.278  4.4288 -0.6726990     6.206864  
1 1 1 21 11 7  o 25.673  2.3533 7.1314  1.2009  6.5246  1.5944  7.9270  1.8258  24.470  3.2579 26.876  3.3967 -2.405869      4.706504  
1 1 1 21 12 0  o 13.124  7.1928 2.5388  2.6649  2.5388  2.6649  2.5388  2.6649  13.124  7.1928 13.124  7.1928 -0.000000      0.000000  
1 1 1 21 12 1  o 59.350  1.1216 35.231  1.2764  34.989  1.5905  35.668  2.1394  59.089  1.3458 59.610  1.7945 -0.5215149     2.243108  
1 1 1 21 12 2  o 40.498  1.2787 16.162  1.0114  15.164  1.2814  17.812  1.6473  38.882  1.6478 42.113  1.9558 -3.231503      2.557389  
1 1 1 21 12 3  o 12.355  3.5067 0.8956  1.2928  1.4577  1.5016  -0.7143 2.5415  12.783  4.5958 11.927  5.2979 0.8560591      7.013476  
1 1 1 21 12 4  o 45.557  1.3232 20.989  1.1333  20.672  1.9651  21.146  1.3872  45.241  2.1719 45.874  1.5119 -0.6330528     2.646312  
1 1 1 21 12 5  o 22.665  2.5511 5.5687  0.9903  5.0987  1.8632  5.7537  1.1691  21.567  4.4699 23.763  2.4600 -2.195946      5.102135  
1 1 1 21 12 6  o 23.174  2.6393 6.1067  1.1386  4.7575  1.7479  7.1012  1.5007  20.339  4.4204 26.009  2.8850 -5.669962      5.278552  
1 1 1 21 12 7  o 8.7964  2.8459 -0.5128 1.1269  -0.7786 1.5956  -0.2484 1.5917  8.4890  3.9358 9.1038  4.1117 -0.6148024     5.691808  
1 1 1 21 13 0  o 50.575  2.6461 25.887  2.6611  25.887  2.6611  25.887  2.6611  50.575  2.6461 50.575  2.6461 -0.000000      0.000000  
1 1 1 21 13 1  o 36.340  1.4625 13.460  1.0434  14.481  1.3839  12.115  1.5882  37.980  1.8219 34.701  2.2883 3.278831       2.925022  
1 1 1 21 13 2  o 8.5495  2.7190 -0.6344 0.9743  -0.4153 1.2836  -0.9322 1.4965  8.5153  3.7759 8.5837  3.9133 -0.6835079E-01 5.437922  
1 1 1 21 13 3  f 23.575  3.2738 5.9949  1.4085  6.1427  1.7062  5.6787  2.4960  24.473  3.4858 22.678  5.5425 1.795563       6.547507  
1 1 1 21 13 4  o 21.916  2.5809 5.1416  0.9850  4.8955  1.8348  5.2412  1.1675  21.157  4.4739 22.675  2.5744 -1.518204      5.161708  
1 1 1 21 13 5  o 12.636  3.1829 1.5121  0.9842  1.8495  1.6452  1.3241  1.2283  13.563  4.8171 11.709  4.1618 1.854410       6.365870  
1 1 1 21 13 6  o 11.715  3.1651 1.1749  0.9469  1.8367  1.7942  0.9194  1.1149  13.225  4.9832 10.206  3.9038 3.019527       6.330260  
1 1 1 21 13 7  o 18.218  3.0803 4.1018  1.1064  4.2058  1.6270  4.0124  1.5091  18.344  4.4694 18.093  4.2399 0.2508869      6.160598  
1 1 1 21 14 0  o 47.401  1.8559 22.810  1.7472  23.625  2.4701  21.995  2.4717  48.269  2.5741 46.533  2.6743 -0.000000      0.000000  
1 1 1 21 14 1  o 59.665  1.0991 35.598  1.2837  34.991  1.6473  36.537  2.0483  59.046  1.3949 60.284  1.6989 -1.238007      2.198159  
1 1 1 21 14 2  f 26.277  1.8552 7.0559  0.9473  7.2337  1.2137  6.7788  1.5152  26.751  2.2686 25.803  2.9361 0.9480267      3.710444  
1 1 1 21 14 3  o 33.782  1.6469 11.403  1.0674  12.081  1.8047  11.039  1.3237  34.490  2.6163 33.074  2.0011 1.416176       3.293896  
1 1 1 21 14 4  o 11.855  3.2379 1.0429  1.0958  1.4104  1.5809  0.7030  1.5203  12.644  4.6947 11.066  4.4604 1.577392       6.475713  
1 1 1 21 14 5  o 11.966  3.2189 1.2127  0.9275  1.3711  1.9979  1.1691  1.0472  13.016  5.1625 10.915  3.8464 2.101184       6.437837  
1 1 1 21 14 6  o 8.2733  2.7376 -0.8571 0.9527  -0.4788 1.9348  -0.9781 1.0946  9.8412  4.4766 6.7054  3.1524 3.135775       5.475189  
1 1 1 21 15 0  o 8.3813  3.9148 -0.2396 1.6462  -0.9641 2.5487  0.2790  2.1562  8.0726  5.4804 8.6901  5.5919 -0.000000      0.000000  
1 1 1 21 15 1  o 30.449  1.6192 9.2877  0.9794  8.6769  1.2972  10.097  1.4937  29.307  2.2132 31.592  2.3640 -2.285484      3.238306  
1 1 1 21 15 2  o 9.4820  2.7820 0.2864  0.8653  0.4756  1.1365  0.0253  1.3348  9.5962  3.8612 9.3678  4.0063 0.2283745      5.564070  
1 1 1 21 15 3  o 24.339  2.1228 6.4490  0.9566  4.9837  1.5763  7.3031  1.2035  21.871  3.6037 26.807  2.2448 -4.936556      4.245678  
1 1 1 21 15 4  o 10.230  3.0685 0.2288  1.0936  0.5506  1.5748  -0.0709 1.5199  10.817  4.4731 9.6433  4.2018 1.173498       6.137047  
1 1 1 21 15 5  o 21.232  2.6370 4.6034  0.9220  5.8114  1.9785  4.2682  1.0421  22.260  4.6005 20.205  2.5789 2.055330       5.274022  
1 1 1 21 15 6  o 10.599  2.9546 0.7877  0.8669  1.8777  1.5867  0.3238  1.0350  12.722  4.7073 8.4761  3.5722 4.246355       5.909271  
1 1 1 21 16 0  o 10.684  4.4931 1.3431  1.6146  2.0525  2.5744  0.8831  2.0730  11.960  6.8692 9.4079  5.7935 -0.000000      0.000000  
1 1 1 21 16 1  o 32.451  1.4444 10.573  0.9270  10.166  1.2131  11.145  1.4370  31.727  1.9118 33.175  2.1657 -1.447536      2.888814  
1 1 1 21 16 2  o 25.023  1.8084 6.5444  0.8510  6.8825  1.0561  5.9182  1.4371  26.063  2.0260 23.983  2.9962 2.079792       3.616875  
1 1 1 21 16 3  o 20.490  2.3801 4.3531  0.9441  5.3595  1.4320  3.5792  1.2557  22.751  3.1472 18.230  3.5715 4.521500       4.760291  
1 1 1 21 16 4  o 9.6591  2.7870 0.3530  0.8020  1.0950  1.4437  0.0217  0.9646  11.447  4.4267 7.8713  3.3872 3.575604       5.573937  
1 1 1 21 16 5  o 21.911  2.2955 5.3459  0.8599  5.0055  1.6181  5.4799  1.0150  20.847  4.0245 22.975  2.2091 -2.127590      4.590955  
1 1 1 21 16 6  o 32.553  1.7814 10.920  1.0342  12.260  2.0134  10.440  1.2054  33.410  3.0131 31.696  1.9014 1.714224       3.562895  
1 1 1 21 17 0  o 59.557  1.4207 36.187  1.6317  37.368  2.0793  34.294  2.6328  60.918  1.7096 58.195  2.2695 -0.000000      0.000000  
1 1 1 21 17 1  o 21.190  2.3010 4.7315  0.9316  4.8819  1.2142  4.5163  1.4526  21.833  2.7806 20.546  3.6669 1.287069       4.601953  
1 1 1 21 17 2  o 34.892  1.3379 12.541  0.9084  13.378  1.1818  11.332  1.4203  36.400  1.6233 33.385  2.1271 3.014774       2.675789  
1 1 1 21 17 3  o 36.626  1.7823 14.509  1.1499  12.251  2.1255  15.443  1.3672  34.234  3.1043 39.017  1.7520 -4.782883      3.564631  
1 1 1 21 17 4  o 35.338  1.3594 13.400  0.8862  11.139  1.5095  14.589  1.0947  32.760  2.3038 37.915  1.4436 -5.154472      2.718722  
1 1 1 21 17 5  o 21.416  2.8575 5.4550  1.1776  4.8681  1.7848  5.9074  1.5671  19.808  4.5912 23.024  3.4032 -3.216120      5.714974  
1 1 1 21 18 0  o 18.500  3.4681 3.9263  1.1700  2.1948  1.4719  6.8981  1.9283  11.909  5.5703 25.091  4.1330 -0.000000      0.000000  
1 1 1 21 18 1  o 20.378  2.4493 4.6488  0.9317  5.7935  1.2534  3.2353  1.3928  23.710  2.6432 17.045  4.1243 6.665018       4.898615  
1 1 1 21 18 2  o 25.939  1.6292 6.7991  0.8362  6.2275  1.0904  7.6153  1.3030  24.662  2.2107 27.217  2.3937 -2.555231      3.258403  
1 1 1 21 18 3  f 22.753  2.6897 5.8990  1.0622  5.3987  1.9519  6.1095  1.2660  21.353  4.6976 24.152  2.6210 -2.798658      5.379334  
1 1 1 21 18 4  o 13.966  2.8848 2.2273  0.8243  2.5560  1.4107  2.0569  1.0157  14.581  4.4395 13.352  3.6851 1.228968       5.769698  
1 1 1 21 19 0  o 9.6558  3.9299 1.3852  1.1561  1.3985  1.4195  1.3590  1.9924  9.4702  5.2285 9.8414  5.8685 -0.000000      0.000000  
1 1 1 21 19 1  o 38.545  1.2155 15.340  0.9170  16.350  1.2055  13.952  1.4126  40.155  1.5011 36.935  1.9123 3.219639       2.431062  
1 1 1 21 19 2  o 34.968  1.2510 12.596  0.8638  13.229  1.1531  11.788  1.3041  36.045  1.5995 33.891  1.9240 2.154198       2.502004  
1 1 1 21 19 3  o 17.310  3.0879 3.4865  1.0008  3.8041  1.8532  3.3557  1.1892  17.433  5.0340 17.188  3.5775 0.2446270      6.175729  
1 1 1 21 19 4  o 16.767  2.6440 3.7303  0.8551  2.0509  1.5386  4.4810  1.0286  13.030  4.6553 20.504  2.5084 -7.473666      5.288037  
1 1 1 21 20 0  o 11.539  4.1357 2.1710  1.1364  2.0925  1.3839  2.3336  1.9913  11.403  5.3955 11.675  6.2693 -0.000000      0.000000  
1 1 1 21 20 1  o 15.273  2.5023 2.6086  0.7460  2.3158  0.9894  2.9941  1.1355  14.298  3.4864 16.248  3.5904 -1.949286      5.004557  
1 1 1 21 20 2  o 24.478  1.7337 6.4272  0.8038  6.7404  1.0061  5.8743  1.3365  25.534  1.9701 23.421  2.8532 2.113455       3.467302  
1 1 1 21 20 3  o 11.867  3.2654 1.5147  1.0620  0.7471  2.2033  1.7469  1.2121  11.535  5.0422 12.199  4.1506 -0.6636410     6.530758  
1 1 1 21 21 0  o 7.5537  3.3995 0.4922  1.1137  0.9243  1.3584  -0.3936 1.9450  8.0479  4.8245 7.0595  4.7907 -0.000000      0.000000  
1 1 1 21 21 1  o 8.5051  2.6656 -0.0336 0.8926  -1.1941 1.6825  0.4210  1.0531  8.2847  3.8987 8.7256  3.6361 -0.4408884     5.331105  
1 1 1 21 21 2  o 10.142  2.7663 0.9592  0.7765  0.8070  0.9843  1.2099  1.2634  9.4232  3.6529 10.861  4.1553 -1.437347      5.532645  
1 1 1 22 1  0  f 10.388  6.4207 0.9196  2.5646  0.9196  2.5646  0.9196  2.5646  10.388  6.4207 10.388  6.4207 -0.000000      0.000000  
1 1 1 22 1  1  o 68.479  1.1782 46.884  1.6118  45.200  2.2147  48.780  2.3502  67.176  1.6484 69.783  1.6839 -2.606720      2.356460  
1 1 1 22 1  2  o 12.380  3.0169 1.4291  0.9082  1.7041  1.1499  0.9729  1.4807  12.986  4.0192 11.773  4.5004 1.212264       6.033813  
1 1 1 22 1  3  o 61.823  1.4431 40.477  1.6136  44.025  1.9598  33.010  2.8432  66.305  1.4779 57.342  2.4791 8.963512       2.886235  
1 1 1 22 1  4  o 39.583  2.1857 15.664  1.2780  15.575  1.3957  16.131  3.1792  39.389  1.7717 39.778  3.9962 -0.3883476     4.371314  
1 1 1 22 1  5  o 26.396  1.7636 7.0395  0.9304  6.9972  1.2903  7.0853  1.3428  26.318  2.4514 26.474  2.5360 -0.1558723     3.527167  
1 1 1 22 1  6  f 35.200  1.3333 12.482  0.9342  12.824  1.3983  12.207  1.2556  35.620  1.9628 34.780  1.8051 0.8397522      2.666653  
1 1 1 22 1  7  o 16.152  3.2907 2.8654  1.0940  2.5381  1.3800  3.4191  1.7946  15.058  4.3427 17.246  4.9453 -2.188413      6.581403  
1 1 1 22 1  8  o 19.393  2.8537 4.2332  1.0880  6.0282  1.7060  3.0026  1.4126  23.108  3.6913 15.679  4.3530 7.429013       5.707408  
1 1 1 22 2  0  o 111.214 3.2830 124.380 7.2883  124.380 7.2883  124.380 7.2883  111.214 3.2830 111.214 3.2830 -0.000000      0.000000  
1 1 1 22 2  1  o 35.939  1.5882 13.251  1.1055  11.622  1.7346  14.366  1.4347  34.019  2.5494 37.858  1.8948 -3.839546      3.176445  
1 1 1 22 2  2  o 31.813  1.9587 9.8732  1.1077  9.5283  1.2871  10.858  2.1750  30.815  2.0884 32.811  3.3143 -1.995882      3.917448  
1 1 1 22 2  3  o 116.750 1.5514 137.435 3.5851  142.178 4.7881  131.384 5.4085  119.084 2.0104 114.417 2.3635 4.666504       3.102883  
1 1 1 22 2  4  o 41.072  1.9631 18.748  1.3235  20.385  1.5327  13.953  2.6239  45.071  1.7004 37.074  3.5388 7.996471       3.926103  
1 1 1 22 2  5  o 16.885  2.9016 3.0490  0.9714  3.1604  1.3936  2.9436  1.3549  17.185  4.1050 16.585  4.1020 0.5995045      5.803268  
1 1 1 22 2  6  o 10.579  2.8566 0.7894  0.8645  1.2925  1.2218  0.2850  1.2235  11.729  4.1526 9.4297  3.9237 2.299382       5.713136  
1 1 1 22 2  7  o 31.700  2.3128 10.619  1.2953  10.690  1.5192  10.429  2.4791  32.269  2.3540 31.131  3.9818 1.138401       4.625599  
1 1 1 22 2  8  o 11.851  3.3331 1.3728  1.1908  1.0887  1.7180  1.6356  1.6521  11.392  4.6866 12.310  4.7406 -0.9183617     6.666178  
1 1 1 22 3  0  o 48.988  1.8404 24.177  1.7605  24.648  2.7731  23.859  2.2785  49.343  2.8295 48.633  2.3543 -0.000000      0.000000  
1 1 1 22 3  1  o 84.859  1.5164 72.309  2.4569  72.448  3.0521  72.053  4.1410  85.017  1.7950 84.700  2.4445 0.3166046      3.032736  
1 1 1 22 3  2  o 118.168 1.7990 138.949 3.9685  136.561 4.7958  144.136 7.0680  116.673 2.0552 119.663 2.9533 -2.989868      3.598032  
1 1 1 22 3  3  o 15.321  2.4687 2.1716  1.0664  5.0984  1.3984  -1.8956 1.6484  22.507  3.1065 8.1359  3.8375 14.37068       4.937310  
1 1 1 22 3  4  o 7.9914  2.6739 -1.8930 1.1189  -2.2835 1.4834  -1.3777 1.7042  7.1601  3.4551 8.8226  4.0817 -1.662441      5.347736  
1 1 1 22 3  5  o 33.144  1.6073 10.967  1.0079  16.578  1.5334  6.6983  1.3374  40.576  1.8896 25.713  2.6006 14.86250       3.214592  
1 1 1 22 3  6  o 22.701  2.1131 5.2665  0.9565  5.7387  1.4193  4.8736  1.2947  23.625  3.0039 21.777  2.9727 1.847330       4.226120  
1 1 1 22 3  7  o 16.622  3.7190 3.2977  1.4418  4.0581  1.7977  1.9265  2.4141  18.744  4.7797 14.501  5.6989 4.242783       7.437910  
1 1 1 22 3  8  o 7.9715  2.6874 -1.6228 1.2037  -2.2769 1.7764  -1.0675 1.6368  7.6489  3.7092 8.2942  3.8898 -0.6453309     5.374821  
1 1 1 22 4  0  o 43.594  2.0174 19.264  1.7392  19.836  2.5667  18.779  2.3649  44.179  2.9311 43.010  2.7729 -0.000000      0.000000  
1 1 1 22 4  1  f 101.224 1.7359 102.427 3.3613  101.188 4.1710  104.723 5.6773  100.423 2.0767 102.025 2.7823 -1.602219      3.471852  
1 1 1 22 4  2  o 67.047  1.3953 42.466  1.7501  38.240  2.0870  52.479  3.2127  61.776  1.6891 72.317  2.2212 -10.54079      2.790545  
1 1 1 22 4  3  o 42.201  1.3992 17.688  1.1567  17.038  1.4805  18.708  1.8534  41.226  1.7956 43.177  2.1463 -1.951073      2.798365  
1 1 1 22 4  4  f 30.715  1.9871 9.5203  1.2157  8.4199  1.6960  10.683  1.7434  28.876  2.9367 32.553  2.6778 -3.676676      3.974285  
1 1 1 22 4  5  o 57.745  1.1531 33.410  1.3294  31.191  1.8199  35.950  1.9465  55.696  1.6338 59.795  1.6276 -4.099548      2.306159  
1 1 1 22 4  6  o 21.727  2.6099 5.1587  1.0718  3.6629  1.5510  6.5261  1.4829  18.258  4.3113 25.197  2.9427 -6.938540      5.219835  
1 1 1 22 4  7  o 21.842  3.3203 5.4907  1.3300  5.5829  1.5938  5.2792  2.4136  22.872  3.4843 20.811  5.6531 2.060970       6.640560  
1 1 1 22 4  8  o 8.1813  2.7104 -0.9860 1.1122  -0.9878 1.6081  -0.9843 1.5400  8.2759  3.8766 8.0867  3.7890 0.1892281      5.420753  
1 1 1 22 5  0  f 74.603  1.6619 55.595  2.4501  58.347  3.7735  53.589  3.2216  76.172  2.4827 73.035  2.2100 -0.000000      0.000000  
1 1 1 22 5  1  f 50.862  1.5038 25.719  1.4581  25.182  1.7982  26.750  2.4914  50.119  1.7940 51.605  2.4139 -1.485458      3.007511  
1 1 1 22 5  2  o 86.443  1.6538 78.055  2.5049  81.719  2.9480  68.539  4.7506  90.320  1.6320 82.566  2.8769 7.754349       3.307515  
1 1 1 22 5  3  o 74.297  1.2521 55.540  1.8360  56.475  2.4196  54.271  2.8188  75.056  1.6119 73.538  1.9165 1.517334       2.504249  
1 1 1 22 5  4  o 59.516  1.2180 35.606  1.4455  36.532  1.9847  34.561  2.1095  60.351  1.6443 58.682  1.7974 1.668282       2.436078  
1 1 1 22 5  5  o 58.238  1.2729 33.849  1.4548  35.663  2.3166  32.668  1.8693  59.481  1.9473 56.994  1.6399 2.486549       2.545865  
1 1 1 22 5  6  f 28.183  2.2652 8.5324  1.2134  6.8519  1.9197  9.6503  1.5658  25.615  3.7473 30.752  2.5459 -5.137348      4.530337  
1 1 1 22 5  7  o 10.645  3.3173 0.0889  1.3129  0.3448  1.5825  -0.4762 2.3516  10.267  4.3756 11.023  4.9871 -0.7563601     6.634519  
1 1 1 22 5  8  o 9.2805  2.8985 -0.3024 1.1034  1.0286  1.6221  -1.4486 1.5052  11.043  4.5504 7.5181  3.5916 3.524844       5.796998  
1 1 1 22 6  0  x ?       ?      ?       ?       ?       ?       ?       ?       ?       ?      ?       ?      ?              ?         
1 1 1 22 6  1  o 119.029 2.0778 144.570 4.4767  147.465 5.3327  137.659 8.2384  121.232 2.1994 116.825 3.5259 4.406570       4.155650  
1 1 1 22 6  2  o 87.420  1.3835 76.299  2.3975  74.357  3.1678  78.902  3.6681  86.136  1.8388 88.704  2.0676 -2.567955      2.767007  
1 1 1 22 6  3  o 42.010  1.5018 17.837  1.2533  18.746  1.7050  16.768  1.8486  43.196  1.9736 40.824  2.2642 2.372360       3.003568  
1 1 1 22 6  4  o 79.883  1.3189 64.078  2.1070  63.279  2.9781  64.879  2.9813  79.382  1.8758 80.383  1.8545 -1.000984      2.637741  
1 1 1 22 6  5  o 59.500  1.2247 35.509  1.4495  36.702  2.1813  34.566  1.9396  60.376  1.8065 58.625  1.6543 1.751011       2.449477  
1 1 1 22 6  6  o 12.679  3.3078 1.3708  1.1457  0.6015  1.6734  2.0494  1.5718  11.267  4.6287 14.090  4.7265 -2.823395      6.615523  
1 1 1 22 6  7  o 10.155  3.2516 -0.6089 1.3237  -1.1334 1.6119  0.4775  2.3199  8.3638  3.9077 11.947  5.1982 -3.582899      6.503194  
1 1 1 22 6  8  o 9.8972  3.2141 -0.4373 1.4560  0.2939  1.8007  -1.8179 2.4743  10.223  4.5103 9.5717  4.5803 0.6511326      6.428219  
1 1 1 22 7  0  o 110.320 2.3478 120.692 5.1312  104.845 6.8122  141.475 7.8010  102.044 3.3457 118.597 3.2945 -0.000000      0.000000  
1 1 1 22 7  1  o 95.950  1.7678 93.564  3.1220  95.405  3.7633  89.503  5.5910  97.559  1.9287 94.341  2.9632 3.217865       3.535602  
1 1 1 22 7  2  o 85.228  1.7181 73.181  2.6228  73.427  3.0893  72.545  4.9638  85.576  1.8050 84.879  2.9240 0.6973267      3.436249  
1 1 1 22 7  3  o 20.299  3.0924 4.3695  1.2190  4.4385  1.7559  4.3053  1.6936  20.448  4.4188 20.149  4.3273 0.2986565      6.184780  
1 1 1 22 7  4  o 13.673  3.4323 1.6657  1.1947  1.1644  1.6892  2.1675  1.6901  12.573  4.8064 14.772  4.9011 -2.199880      6.864597  
1 1 1 22 7  5  o 60.492  1.2873 36.427  1.5344  39.270  2.4206  34.516  1.9839  62.414  1.9392 58.570  1.6936 3.843952       2.574629  
1 1 1 22 7  6  f 15.922  3.3305 2.8042  1.1798  1.8427  1.7243  3.6507  1.6179  13.728  4.9258 18.116  4.4838 -4.387705      6.660948  
1 1 1 22 7  7  o 11.336  3.2654 0.9320  1.1539  1.1952  1.7723  0.7384  1.5202  11.979  4.8210 10.693  4.4055 1.285609       6.530713  
1 1 1 22 8  0  o 112.174 2.3447 126.286 5.2422  120.583 7.1764  132.811 7.6761  109.465 3.2845 114.882 3.3471 -0.000000      0.000000  
1 1 1 22 8  1  o 29.416  2.0840 7.5396  1.1359  5.6916  1.3357  12.369  2.1592  23.787  2.8076 35.045  3.0806 -11.25793      4.168098  
1 1 1 22 8  2  o 100.097 1.7672 101.494 3.2543  102.407 3.9110  99.440  5.8671  100.977 1.9366 99.217  2.9567 1.759460       3.534455  
1 1 1 22 8  3  o 72.780  1.4851 51.801  2.0970  59.003  3.4977  47.760  2.6202  76.590  2.2834 68.970  1.8995 7.620583       2.970196  
1 1 1 22 8  4  o 84.223  1.2595 71.371  2.1215  71.454  3.0035  71.288  2.9970  84.272  1.7820 84.174  1.7802 0.9740448E-01  2.518910  
1 1 1 22 8  5  o 17.132  3.1272 3.2112  1.0412  3.0391  1.8065  3.2969  1.2741  16.739  5.0093 17.525  3.7448 -0.7851124     6.254317  
1 1 1 22 8  6  o 40.094  1.6345 16.382  1.3078  17.404  1.9288  15.512  1.7793  41.236  2.3387 38.952  2.2839 2.284374       3.268936  
1 1 1 22 8  7  o 27.293  2.0809 8.0985  1.0979  7.2130  1.7269  8.6992  1.4224  25.762  3.3515 28.824  2.4673 -3.062054      4.161783  
1 1 1 22 9  0  o 190.401 3.4183 369.333 12.843  353.832 19.493  381.224 17.072  186.629 5.2315 194.173 4.4011 -0.000000      0.000000  
1 1 1 22 9  1  o 99.361  1.6128 96.710  2.7274  94.449  3.1069  104.306 5.6946  97.044  1.6008 101.678 2.8003 -4.634422      3.225576  
1 1 1 22 9  2  o 46.598  1.5942 22.349  1.3733  23.245  1.6710  20.483  2.4105  48.128  1.7360 45.068  2.6743 3.059372       3.188362  
1 1 1 22 9  3  o 55.421  1.2391 30.806  1.3729  29.799  1.9110  31.880  1.9737  54.486  1.7537 56.357  1.7511 -1.870663      2.478246  
1 1 1 22 9  4  o 58.406  1.3350 34.369  1.5591  33.504  2.1978  35.245  2.2121  57.662  1.9058 59.150  1.8699 -1.488037      2.669913  
1 1 1 22 9  5  o 9.7720  3.0161 -0.2292 0.9884  0.5334  1.9225  -0.5031 1.1523  11.758  4.9071 7.7860  3.5084 3.971992       6.032279  
1 1 1 22 9  6  o 19.399  2.9954 4.1838  1.1198  4.4198  1.7212  4.0106  1.4745  19.783  4.4570 19.015  4.0031 0.7688065      5.990786  
1 1 1 22 9  7  o 24.965  2.3573 6.8554  1.1713  6.4153  1.6981  7.2547  1.6177  24.067  3.5279 25.863  3.1274 -1.796539      4.714513  
1 1 1 22 10 0  o 52.289  1.9874 27.560  1.9856  27.178  2.4803  28.241  3.3133  51.877  2.4017 52.702  3.1672 -0.000000      0.000000  
1 1 1 22 10 1  f 56.243  1.5009 30.202  1.3798  29.104  1.5417  34.625  3.0931  53.883  1.4306 58.603  2.6390 -4.720623      3.001812  
1 1 1 22 10 2  o 86.721  1.2952 75.584  2.2434  77.984  3.1258  73.034  3.2218  88.153  1.7729 85.289  1.8887 2.864075       2.590468  
1 1 1 22 10 3  o 60.546  1.1895 36.841  1.4402  36.624  2.0486  37.054  2.0252  60.367  1.6968 60.726  1.6675 -0.3591919     2.379016  
1 1 1 22 10 4  o 61.177  1.0917 37.917  1.3163  35.654  2.0069  39.626  1.7437  59.532  1.6855 62.821  1.3878 -3.289173      2.183363  
1 1 1 22 10 5  o 49.085  1.2365 23.840  1.1403  25.733  2.0233  22.958  1.3804  50.411  2.0068 47.759  1.4452 2.652061       2.473019  
1 1 1 22 10 6  o 18.549  3.3575 3.9595  1.2750  5.3275  1.8980  2.8344  1.7212  21.488  4.5551 15.610  4.9339 5.877369       6.715082  
1 1 1 22 10 7  o 26.955  2.2892 8.2862  1.1622  6.9455  1.8820  9.1126  1.4776  24.633  3.8201 29.277  2.5235 -4.644360      4.578341  
1 1 1 22 11 0  o 52.102  1.7933 27.437  1.8499  27.451  2.4958  27.419  2.7558  52.145  2.4041 52.058  2.6616 -0.000000      0.000000  
1 1 1 22 11 1  o 93.887  1.5763 85.023  2.4520  82.335  2.7567  95.204  5.3655  90.620  1.5210 97.154  2.7614 -6.534187      3.152557  
1 1 1 22 11 2  o 17.044  2.9606 2.9925  0.9718  2.7130  1.2096  3.5013  1.6320  15.990  3.8276 18.099  4.5178 -2.108564      5.921206  
1 1 1 22 11 3  o 22.390  3.4361 5.6800  1.4268  6.2622  1.7259  4.4231  2.5357  24.709  3.4925 20.071  5.9186 4.637568       6.872169  
1 1 1 22 11 4  o 48.884  1.1180 24.315  1.0695  22.704  1.6647  25.447  1.3955  47.453  1.7540 50.315  1.3868 -2.861835      2.236016  
1 1 1 22 11 5  o 21.212  2.4883 4.5849  0.9468  5.3000  1.7581  4.2928  1.1236  22.001  4.1472 20.422  2.7509 1.579487       4.976675  
1 1 1 22 11 6  o 13.255  3.4502 1.8213  1.2360  2.5317  1.7459  1.1077  1.7499  14.701  4.9815 11.810  4.7750 2.890578       6.900390  
1 1 1 22 11 7  o 17.536  3.3225 3.9174  1.1870  4.1038  1.7421  3.7558  1.6216  17.867  4.7802 17.205  4.6159 0.6615543      6.645010  
1 1 1 22 12 0  o 45.716  2.0791 21.725  1.7583  22.606  2.1615  20.000  3.0230  47.294  2.2967 44.139  3.4664 -0.000000      0.000000  
1 1 1 22 12 1  o 81.631  1.1085 66.051  1.7611  63.409  2.2256  70.474  2.8801  79.508  1.3996 83.754  1.7194 -4.246544      2.217031  
1 1 1 22 12 2  o 23.670  2.4400 6.2980  1.0111  7.2720  1.2581  4.5218  1.6989  26.815  2.3459 20.526  4.2791 6.289719       4.879909  
1 1 1 22 12 3  o 34.470  2.2687 12.086  1.4594  11.986  1.7686  12.300  2.5837  34.380  2.5721 34.561  3.7378 -0.1811523     4.537311  
1 1 1 22 12 4  o 28.626  1.7413 8.2977  0.9751  8.6194  1.5621  8.0923  1.2481  29.025  2.6909 28.228  2.2107 0.7975674      3.482576  
1 1 1 22 12 5  o 30.198  1.7629 8.8380  0.9813  10.805  1.8474  8.0650  1.1581  32.270  2.8623 28.127  2.0588 4.142813       3.525835  
1 1 1 22 12 6  o 11.159  2.9040 1.2588  0.8891  0.2370  1.5752  1.7366  1.0771  9.9353  4.3026 12.383  3.9015 -2.447931      5.808080  
1 1 1 22 13 0  o 38.879  3.4117 15.639  2.6140  15.639  2.6140  15.639  2.6140  38.879  3.4117 38.879  3.4117 -0.000000      0.000000  
1 1 1 22 13 1  o 71.825  1.1169 51.642  1.5653  50.887  1.9980  52.841  2.5185  71.188  1.4033 72.462  1.7378 -1.273834      2.233702  
1 1 1 22 13 2  o 35.310  1.4482 12.692  0.9954  13.113  1.2817  12.052  1.5801  36.093  1.7756 34.527  2.2882 1.565899       2.896340  
1 1 1 22 13 3  o 31.613  1.7050 10.188  1.0752  9.4883  1.5348  10.862  1.5067  30.522  2.5143 32.704  2.3036 -2.181980      3.410044  
1 1 1 22 13 4  o 55.998  1.1481 31.722  1.2469  31.342  2.0205  31.955  1.5847  55.662  1.8150 56.333  1.4065 -0.6705513     2.296206  
1 1 1 22 13 5  o 9.4536  2.8130 0.2916  0.9281  -1.2965 1.7686  0.8951  1.0903  8.7242  4.0828 10.183  3.8706 -1.458804      5.625915  
1 1 1 22 13 6  o 16.824  3.0152 3.2665  0.9472  3.8269  1.7619  3.0387  1.1233  17.394  4.8723 16.254  3.5534 1.139837       6.030391  
1 1 1 22 14 0  o 14.075  6.8810 3.0635  2.2702  3.0635  2.2702  3.0635  2.2702  14.075  6.8810 14.075  6.8810 -0.000000      0.000000  
1 1 1 22 14 1  o 30.508  1.8207 9.6071  1.0585  10.037  1.3285  8.8597  1.7514  31.531  2.1068 29.486  2.9700 2.044994       3.641343  
1 1 1 22 14 2  o 42.617  1.2431 18.383  1.0295  18.601  1.3141  18.036  1.6568  42.990  1.5284 42.245  1.9609 0.7451401      2.486163  
1 1 1 22 14 3  o 52.237  1.2258 27.572  1.2791  26.769  1.8369  28.327  1.7822  51.484  1.7839 52.990  1.6817 -1.506279      2.451602  
1 1 1 22 14 4  o 44.690  1.3876 20.243  1.2336  19.616  1.6509  21.035  1.8562  43.941  1.8786 45.438  2.0426 -1.496941      2.775127  
1 1 1 22 14 5  o 22.374  2.5891 6.2465  0.9348  4.1520  1.7631  7.0656  1.1026  18.584  4.7302 26.163  2.1071 -7.578779      5.178257  
1 1 1 22 14 6  o 28.853  1.7671 9.0116  0.9653  8.3606  1.6113  9.3760  1.2056  27.714  2.9070 29.993  2.0099 -2.278034      3.534214  
1 1 1 22 15 0  o 68.278  1.7369 46.935  2.3437  49.244  3.5982  45.233  3.0889  69.686  2.5895 66.871  2.3157 -0.000000      0.000000  
1 1 1 22 15 1  o 38.032  1.3246 14.729  0.9547  14.959  1.1809  14.295  1.6222  38.533  1.5324 37.531  2.1611 1.001926       2.649232  
1 1 1 22 15 2  o 16.736  2.7950 3.2991  0.9401  4.0660  1.1566  1.8060  1.6138  19.904  2.9055 13.568  4.7757 6.335448       5.590049  
1 1 1 22 15 3  o 12.943  3.2865 1.4866  1.0802  2.3795  1.7249  0.9106  1.3855  14.841  4.9513 11.044  4.3229 3.797152       6.572940  
1 1 1 22 15 4  o 20.638  2.7454 4.6195  1.0993  3.4584  1.4575  6.1509  1.6740  17.354  4.2316 23.922  3.4989 -6.567244      5.490809  
1 1 1 22 15 5  o 12.413  3.1782 1.3389  0.9855  2.8399  1.7586  0.6516  1.1899  15.160  4.9994 9.6654  3.9256 5.494733       6.356473  
1 1 1 22 16 0  o 23.132  3.7616 6.3730  1.5078  4.6676  2.1176  8.1268  2.1475  18.609  6.3528 27.655  4.0300 -0.000000      0.000000  
1 1 1 22 16 1  o 30.903  1.5134 9.7273  0.9177  9.8673  1.1932  9.5245  1.4358  31.223  1.9107 30.583  2.3474 0.6404896      3.026726  
1 1 1 22 16 2  o 50.916  1.1593 26.020  1.1517  25.350  1.4666  27.097  1.8602  50.126  1.4630 51.706  1.7988 -1.580730      2.318580  
1 1 1 22 16 3  o 20.997  2.4178 4.4051  0.9625  5.5654  1.7192  3.8753  1.1616  22.760  3.7768 19.234  3.0197 3.525843       4.835570  
1 1 1 22 16 4  o 43.273  1.2179 19.025  0.9783  19.436  1.7508  18.838  1.1797  43.440  2.0152 43.106  1.3684 0.3337212      2.435871  
1 1 1 22 16 5  o 39.300  1.5140 16.124  1.0211  16.255  2.0561  16.081  1.1765  38.945  2.6398 39.654  1.4834 -0.7092514     3.028025  
1 1 1 22 17 0  f 17.964  4.2098 4.4479  1.4611  6.1405  2.0938  2.8413  2.0399  22.636  5.3291 13.292  6.5186 -0.000000      0.000000  
1 1 1 22 17 1  o 24.930  1.8128 6.3084  0.8971  5.4555  1.1923  7.4211  1.3620  23.009  2.5911 26.852  2.5360 -3.843409      3.625623  
1 1 1 22 17 2  o 29.360  1.6790 8.9569  0.9467  9.1691  1.1933  8.5963  1.5553  29.962  1.9913 28.759  2.7040 1.203688       3.358083  
1 1 1 22 17 3  o 17.329  2.9188 3.4441  0.9903  3.7727  1.5210  3.2023  1.3048  17.968  4.2864 16.689  3.9630 1.279139       5.837680  
1 1 1 22 17 4  o 27.869  1.6934 7.9867  0.8725  8.6703  1.5907  7.6926  1.0434  28.453  2.7953 27.286  1.9120 1.166725       3.386717  
1 1 1 22 18 0  o 13.807  3.9949 2.2413  1.5067  -0.5266 2.0425  5.5454  2.2316  7.2846  4.9309 20.330  6.2867 -0.000000      0.000000  
1 1 1 22 18 1  o 53.320  1.0285 29.009  1.0814  30.031  1.4308  27.646  1.6516  54.491  1.3129 52.148  1.5835 2.342644       2.056992  
1 1 1 22 18 2  o 31.216  1.3233 9.9345  0.8201  9.5407  1.0871  10.455  1.2494  30.540  1.7797 31.893  1.9587 -1.353624      2.646529  
1 1 1 22 18 3  o 9.1687  2.7912 0.0953  0.9695  -0.8540 1.4946  0.7850  1.2740  8.2068  3.8066 10.131  4.0832 -1.923803      5.582325  
1 1 1 22 18 4  o 11.096  2.9333 1.0553  0.8212  2.1753  1.5284  0.6007  0.9737  13.299  4.6507 8.8933  3.5758 4.405245       5.866501  
1 1 1 22 19 0  o 6.2619  2.9971 -0.4010 1.0627  0.0912  1.3001  -1.3919 1.8449  6.4799  4.2328 6.0438  4.2444 -0.000000      0.000000  
1 1 1 22 19 1  o 9.3869  2.7353 0.5201  0.8169  0.5420  1.0476  0.4862  1.3049  9.1054  3.6891 9.6685  4.0395 -0.5631390     5.470548  
1 1 1 22 19 2  o 29.451  1.4524 9.0159  0.8453  9.0955  1.1167  8.9091  1.2935  29.690  1.8805 29.211  2.2141 0.4789677      2.904899  
1 1 1 22 19 3  o 31.675  2.0722 10.113  1.1264  12.659  2.3741  9.3736  1.2796  33.441  3.5497 29.908  2.1391 3.532984       4.144465  
1 1 1 22 20 0  o 32.288  2.1408 11.952  1.1718  13.062  1.4010  9.3674  2.1376  35.638  1.9784 28.938  3.7971 -0.000000      0.000000  
1 1 1 22 20 1  o 16.237  2.4400 3.0365  0.7680  2.8294  1.0745  3.2529  1.0980  15.610  3.5249 16.864  3.3748 -1.253901      4.880001  
1 1 1 22 20 2  o 12.472  2.8574 1.8809  0.8272  2.1663  1.0616  1.4398  1.3197  13.480  3.7839 11.464  4.2828 2.016350       5.714859  
1 1 1 23 1  0  o 92.146  2.8283 85.375  5.2015  85.375  5.2015  85.375  5.2015  92.146  2.8283 92.146  2.8283 -0.000000      0.000000  
1 1 1 23 1  1  o 71.201  1.2252 50.800  1.7437  48.543  2.4557  53.095  2.4762  69.603  1.7641 72.799  1.7007 -3.195526      2.450420  
1 1 1 23 1  2  o 19.259  2.4727 3.5291  0.9120  1.4787  1.1570  6.8937  1.4820  12.342  4.0551 26.177  2.8309 -13.83469      4.945497  
1 1 1 23 1  3  o 91.191  1.6030 83.573  2.6200  83.444  3.0836  83.906  4.9679  91.190  1.6908 91.191  2.7239 -0.1365662E-02 3.205995  
1 1 1 23 1  4  o 50.034  1.2180 24.856  1.2062  23.311  1.5773  27.032  1.8720  48.192  1.6365 51.876  1.8043 -3.683891      2.435929  
1 1 1 23 1  5  o 17.370  3.5188 2.9435  1.1150  2.6865  1.2583  3.8836  2.4063  15.822  3.9775 18.918  5.8059 -3.095863      7.037688  
1 1 1 23 1  6  o 29.227  1.5856 8.7156  0.9237  8.3225  1.3429  9.0687  1.2726  28.575  2.3498 29.879  2.1296 -1.303997      3.171236  
1 1 1 23 1  7  o 8.8579  2.8511 -0.5315 1.0875  -0.3916 1.3781  -0.7624 1.7707  8.5106  3.8357 9.2052  4.2192 -0.6946602     5.702101  
1 1 1 23 2  0  o 77.469  1.9339 59.474  2.9415  46.459  3.9253  76.145  4.4425  67.883  2.9027 87.056  2.5564 -0.000000      0.000000  
1 1 1 23 2  1  o 87.595  1.3504 76.840  2.3630  82.276  3.3929  71.720  3.2928  90.605  1.8724 84.585  1.9465 6.019531       2.700830  
1 1 1 23 2  2  o 40.610  1.3547 16.704  1.0555  17.143  1.3275  15.949  1.7403  41.361  1.6048 39.859  2.1830 1.502327       2.709416  
1 1 1 23 2  3  o 30.111  2.2094 8.2770  1.1847  7.3447  1.3600  11.211  2.4124  26.999  2.5186 33.222  3.6307 -6.223015      4.418717  
1 1 1 23 2  4  o 11.078  3.1872 0.4999  1.1329  1.1170  1.3992  -0.6749 1.9305  11.825  4.4115 10.330  4.6014 1.494568       6.374485  
1 1 1 23 2  5  o 82.413  1.1811 68.274  1.9351  67.840  2.5950  68.817  2.9043  82.145  1.5796 82.682  1.7563 -0.5369492     2.362112  
1 1 1 23 2  6  o 9.6097  2.8164 0.2459  0.9122  -0.3386 1.2908  0.8290  1.2892  8.5290  3.7837 10.690  4.1729 -2.161255      5.632881  
1 1 1 23 2  7  f 18.337  2.4455 3.6842  0.8729  4.6199  1.2853  2.8833  1.1891  20.786  3.0917 15.889  3.7898 4.897392       4.890942  
1 1 1 23 3  0  o 78.243  2.2243 52.412  3.1680  32.815  3.7674  99.722  5.8536  56.893  3.3348 99.593  2.9444 -0.000000      0.000000  
1 1 1 23 3  1  o 53.712  1.5852 28.337  1.6152  27.114  1.9716  30.834  2.8166  52.011  1.8953 55.412  2.5415 -3.401062      3.170431  
1 1 1 23 3  2  o 33.128  1.9401 10.492  1.1664  9.7902  1.3648  12.392  2.2466  31.220  2.1857 35.036  3.2061 -3.815720      3.880220  
1 1 1 23 3  3  o 18.953  3.0945 3.8519  1.1368  4.0704  1.4774  3.5346  1.7800  19.677  3.8927 18.228  4.8115 1.448149       6.188991  
1 1 1 23 3  4  o 31.705  1.9543 10.078  1.2246  9.5676  1.5969  10.806  1.9081  30.763  2.5955 32.646  2.9224 -1.882853      3.908611  
1 1 1 23 3  5  o 56.263  1.1441 31.877  1.2859  32.983  1.7985  30.719  1.8393  57.272  1.5701 55.253  1.6644 2.018837       2.288125  
1 1 1 23 3  6  o 8.4330  2.6090 -0.3438 0.8688  0.4008  1.2272  -1.0919 1.2301  9.6003  3.9572 7.2656  3.4011 2.334677       5.217949  
1 1 1 23 3  7  o 30.776  1.7560 9.5790  1.0624  12.338  1.6775  7.7316  1.3728  34.378  2.4398 27.173  2.5260 7.204611       3.511910  
1 1 1 23 4  0  o 56.948  1.7683 32.391  1.9966  29.196  2.6810  36.370  2.9916  53.805  2.5030 60.092  2.4986 -0.000000      0.000000  
1 1 1 23 4  1  o 25.429  2.5865 6.2779  1.2759  5.5778  1.5880  7.5528  2.1430  23.523  3.3754 27.334  3.9199 -3.811455      5.172927  
1 1 1 23 4  2  o 13.215  3.5198 1.3083  1.1310  1.2656  1.2979  1.4431  2.3057  11.997  4.2767 14.434  5.5916 -2.437556      7.039639  
1 1 1 23 4  3  o 56.221  1.2592 32.029  1.3923  33.649  1.8379  29.848  2.1327  57.926  1.5865 54.516  1.9560 3.410133       2.518491  
1 1 1 23 4  4  o 81.065  1.2557 66.329  2.0255  68.807  2.7616  63.444  2.9798  82.736  1.6689 79.393  1.8766 3.343544       2.511347  
1 1 1 23 4  5  o 52.511  1.1712 27.797  1.2260  28.240  1.6752  27.287  1.7989  52.977  1.5811 52.045  1.7282 0.9325142      2.342327  
1 1 1 23 4  6  o 38.346  1.4267 14.950  1.0893  15.014  1.6190  14.898  1.4725  38.391  2.1086 38.302  1.9223 0.8924103E-01  2.853305  
1 1 1 23 4  7  o 13.172  3.1671 1.9773  1.0140  1.5018  1.5231  2.3559  1.3589  12.168  4.5896 14.176  4.3656 -2.007264      6.334262  
1 1 1 23 5  0  o 60.618  1.5631 36.792  1.8851  39.561  2.7833  34.445  2.5623  62.722  2.2249 58.514  2.1962 -0.000000      0.000000  
1 1 1 23 5  1  o 70.922  1.5534 49.776  1.9596  48.927  2.2868  52.122  3.8017  69.866  1.6365 71.978  2.6409 -2.111374      3.106860  
1 1 1 23 5  2  o 34.788  2.4839 13.526  1.4183  14.719  1.6437  10.049  2.8057  38.258  2.1482 31.318  4.4794 6.940071       4.967841  
1 1 1 23 5  3  o 70.039  1.5919 49.727  2.1628  47.667  3.4759  51.028  2.7627  68.795  2.5263 71.284  1.9378 -2.488586      3.183884  
1 1 1 23 5  4  o 53.773  1.2313 29.108  1.3234  28.574  1.8920  29.620  1.8519  53.283  1.7754 54.263  1.7064 -0.9799538     2.462509  
1 1 1 23 5  5  o 56.429  1.2975 31.691  1.4357  34.426  2.3045  29.956  1.8353  58.348  1.9748 54.510  1.6835 3.837692       2.594971  
1 1 1 23 5  6  o 25.449  2.2708 7.0537  1.0967  5.6005  1.7288  8.0325  1.4188  22.954  3.7659 27.945  2.5386 -4.991093      4.541583  
1 1 1 23 5  7  o 21.761  2.5777 5.3136  1.0849  4.5108  1.5301  6.1252  1.5385  19.748  4.0136 23.774  3.2356 -4.025862      5.155352  
1 1 1 23 6  0  o 25.883  2.9427 6.8849  1.3976  8.7809  2.2213  5.6425  1.7981  29.308  3.7820 22.458  4.5094 -0.000000      0.000000  
1 1 1 23 6  1  f 39.410  1.5487 15.612  1.2202  15.461  1.7002  15.772  1.7524  39.216  2.1677 39.604  2.2124 -0.3886414     3.097354  
1 1 1 23 6  2  o 42.533  1.6157 17.875  1.3216  17.067  1.6393  19.375  2.2335  41.216  1.9887 43.849  2.5468 -2.633278      3.231326  
1 1 1 23 6  3  o 44.691  1.5828 20.354  1.3748  21.304  1.7723  18.920  2.1783  46.052  1.9243 43.330  2.5136 2.721947       3.165568  
1 1 1 23 6  4  o 8.0566  2.6697 -1.5004 1.0891  -1.3025 1.5129  -1.7132 1.5690  8.1710  3.8053 7.9421  3.7455 0.2289572      5.339375  
1 1 1 23 6  5  o 42.786  1.4393 18.629  1.2119  18.090  1.8744  19.016  1.5886  42.199  2.2209 43.374  1.8313 -1.175251      2.878518  
1 1 1 23 6  6  o 74.349  1.1856 55.989  1.7625  57.809  2.5163  54.236  2.4695  75.541  1.6655 73.156  1.6878 2.384796       2.371240  
1 1 1 23 6  7  o 13.560  3.2564 2.1796  1.0610  1.8743  1.5831  2.4285  1.4297  12.906  4.7110 14.214  4.4970 -1.308802      6.512815  
1 1 1 23 7  0  o 43.825  2.1804 19.862  1.8476  21.033  2.4183  18.219  2.8636  45.530  2.6749 42.120  3.4441 -0.000000      0.000000  
1 1 1 23 7  1  o 25.307  2.5954 6.8347  1.2302  8.1487  1.6534  5.2052  1.8412  28.400  2.9108 22.213  4.2978 6.186993       5.190754  
1 1 1 23 7  2  o 81.210  1.7207 66.169  2.7947  66.169  2.7947  ?       ?       81.210  1.7207 ?       ?      ?              ?         
1 1 1 23 7  3  o 19.289  3.0852 4.0411  1.1698  4.8653  1.6057  3.1087  1.7079  21.497  3.8762 17.081  4.8009 4.416544       6.170416  
1 1 1 23 7  4  o 65.631  1.2463 43.368  1.6351  42.905  2.3433  43.808  2.2827  65.282  1.7948 65.981  1.7298 -0.6995239     2.492685  
1 1 1 23 7  5  o 38.051  1.5864 15.160  1.0738  13.684  1.9995  15.759  1.2729  36.565  2.7341 39.537  1.6098 -2.971432      3.172794  
1 1 1 23 7  6  o 32.163  1.7976 10.605  1.1494  11.656  1.7463  9.8004  1.5268  33.530  2.6040 30.796  2.4788 2.733797       3.595234  
1 1 1 23 7  7  o 26.104  2.2225 7.3994  1.1465  7.8401  1.7804  7.0872  1.4987  26.614  3.3448 25.595  2.9277 1.019461       4.445082  
1 1 1 23 8  0  o 17.204  4.9870 4.2472  1.6873  4.4195  2.1843  3.9922  2.6568  18.080  6.5843 16.327  7.4920 -0.000000      0.000000  
1 1 1 23 8  1  o 96.453  1.6659 90.750  2.6672  88.572  3.0059  98.811  5.7830  93.978  1.5993 98.928  2.9228 -4.950829      3.331765  
1 1 1 23 8  2  o 26.044  2.9081 3.8706  1.3906  0.4162  1.5595  17.279  3.0724  10.859  4.4659 41.230  3.7260 -30.37075      5.816115  
1 1 1 23 8  3  o 88.701  1.3937 79.335  2.4678  80.149  3.3968  78.426  3.5913  89.206  1.9039 88.196  2.0360 1.009605       2.787489  
1 1 1 23 8  4  o 48.403  1.2986 23.551  1.2504  23.090  1.6763  24.128  1.8774  47.888  1.7502 48.918  1.9189 -1.030434      2.597219  
1 1 1 23 8  5  o 29.533  1.7997 8.9880  0.9490  8.7286  1.7905  9.0893  1.1191  29.091  3.0775 29.976  1.8666 -0.8848705     3.599349  
1 1 1 23 8  6  o 15.344  3.2584 2.7379  1.0529  2.7404  1.7780  2.7365  1.3067  15.274  5.0269 15.414  4.1470 -0.1400337     6.516748  
1 1 1 23 8  7  o 13.915  3.3375 2.4149  1.1068  2.4283  1.6270  2.4033  1.5100  13.932  4.8056 13.899  4.6327 0.3366470E-01  6.674960  
1 1 1 23 9  0  o 77.600  1.7962 60.743  2.7692  54.042  3.8945  67.594  3.9382  73.222  2.6671 81.977  2.4066 -0.000000      0.000000  
1 1 1 23 9  1  o 32.544  2.2894 10.322  1.2546  9.9970  1.4205  11.474  2.6757  31.524  2.2530 33.563  3.9861 -2.038218      4.578750  
1 1 1 23 9  2  o 14.865  3.8811 1.8977  1.4579  1.9811  1.7589  1.7145  2.6061  14.416  4.9941 15.315  5.9422 -0.8984137     7.762187  
1 1 1 23 9  3  o 72.650  1.2949 53.223  1.8747  54.040  2.5570  52.273  2.7568  73.277  1.7447 72.023  1.9138 1.254616       2.589732  
1 1 1 23 9  4  f 19.089  3.8754 3.7507  1.3060  4.4967  3.0575  3.5842  1.4444  20.016  6.5921 18.163  4.0767 1.852276       7.750796  
1 1 1 23 9  5  o 25.494  2.2042 6.7944  0.9995  6.6719  1.8969  6.8415  1.1760  25.104  3.7781 25.883  2.2717 -0.7790852     4.408495  
1 1 1 23 9  6  o 28.261  1.9676 8.5981  1.0694  7.7100  1.7094  9.1692  1.3707  26.805  3.1886 29.718  2.3062 -2.913206      3.935167  
1 1 1 23 9  7  o 12.345  3.3300 1.6600  1.1760  2.3725  1.6648  0.9504  1.6613  13.740  4.8491 10.950  4.5653 2.790212       6.659989  
1 1 1 23 10 0  f 62.864  1.7315 39.846  2.1651  39.592  2.9620  40.139  3.1727  62.664  2.3708 63.063  2.5242 -0.000000      0.000000  
1 1 1 23 10 1  f 76.297  1.4484 57.075  1.8806  55.745  2.1423  61.544  3.9266  74.539  1.4370 78.054  2.5153 -3.515358      2.896852  
1 1 1 23 10 2  o 26.138  2.2096 6.9560  1.1538  6.5639  1.5941  7.3876  1.6723  25.362  3.1426 26.913  3.1069 -1.550417      4.419134  
1 1 1 23 10 3  o 27.141  2.1249 7.5484  1.1457  8.4326  1.6078  6.6360  1.6332  28.800  2.7912 25.482  3.2046 3.317888       4.249709  
1 1 1 23 10 4  o 13.603  3.6479 1.6170  1.3137  1.0477  2.4182  1.8553  1.5648  13.591  5.5707 13.615  4.7111 -0.2318859E-01 7.295702  
1 1 1 23 10 5  o 18.996  2.6450 3.5040  0.8633  5.0067  1.7656  3.0318  0.9896  21.172  4.3193 16.821  3.0544 4.350769       5.290098  
1 1 1 23 10 6  o 31.255  1.9624 10.281  1.2074  10.774  1.8975  9.9458  1.5651  31.738  2.9893 30.771  2.5431 0.9666252      3.924709  
1 1 1 23 11 0  o 8.7809  3.9941 0.2945  1.5376  0.4455  1.9695  0.0590  2.4605  8.6033  5.4500 8.9586  5.8402 -0.000000      0.000000  
1 1 1 23 11 1  o 35.980  1.9496 12.521  1.1949  11.984  1.3566  14.382  2.5237  34.478  1.9673 37.481  3.3666 -3.003117      3.899297  
1 1 1 23 11 2  o 36.104  1.4940 12.812  1.0549  11.629  1.3347  14.781  1.7219  33.964  1.9649 38.244  2.2512 -4.280537      2.988076  
1 1 1 23 11 3  o 57.450  1.6010 33.578  1.6699  33.723  1.9862  33.230  3.0845  57.834  1.7172 57.066  2.7026 0.7673302      3.201985  
1 1 1 23 11 4  o 23.865  2.7147 5.6605  1.2454  7.1803  2.1533  4.8966  1.5267  26.052  4.1326 21.677  3.5215 4.375280       5.429493  
1 1 1 23 11 5  o 20.455  2.8468 5.3824  0.9611  3.2629  1.9276  6.0837  1.1088  16.609  5.2167 24.301  2.2813 -7.692394      5.693686  
1 1 1 23 11 6  o 10.498  2.9757 0.8770  0.9200  1.1896  1.5241  0.6977  1.1540  11.355  4.5073 9.6422  3.8862 1.712494       5.951349  
1 1 1 23 12 0  o 31.004  2.8194 9.5891  1.6207  8.7400  1.9466  11.507  2.9259  28.784  3.4650 33.225  4.4486 -0.000000      0.000000  
1 1 1 23 12 1  o 27.899  2.7869 7.9104  1.5550  7.9104  1.5550  ?       ?       27.899  2.7869 ?       ?      ?              ?         
1 1 1 23 12 2  o 18.773  2.7895 3.8533  0.9680  4.0926  1.1768  3.3524  1.7025  20.019  2.9392 17.527  4.7419 2.491901       5.578928  
1 1 1 23 12 3  o 28.833  2.2111 8.5502  1.2295  8.4918  1.5457  8.6508  2.0288  28.814  2.6822 28.853  3.5158 -0.3857422E-01 4.422114  
1 1 1 23 12 4  f 37.074  2.0621 13.889  1.3485  15.055  2.6593  13.485  1.5646  37.792  3.5183 36.357  2.1517 1.435486       4.124152  
1 1 1 23 12 5  o 9.7461  2.9167 0.3815  0.9568  0.4291  1.5632  0.3530  1.2099  10.272  4.3623 9.2207  3.8730 1.050878       5.833499  
1 1 1 23 12 6  o 8.8914  2.8243 -0.1598 0.9747  0.2272  1.7198  -0.3429 1.1831  10.007  4.4124 7.7759  3.5266 2.231047       5.648571  
1 1 1 23 13 0  o 57.646  1.5673 33.545  1.8002  32.445  2.4985  34.733  2.5960  56.661  2.2121 58.631  2.2208 -0.000000      0.000000  
1 1 1 23 13 1  o 28.385  1.8235 8.2065  1.0255  8.2211  1.3619  8.1873  1.5585  28.449  2.3935 28.320  2.7516 0.1292515      3.646972  
1 1 1 23 13 2  o 19.137  2.5480 3.9184  0.9091  4.0107  1.1317  3.7505  1.5263  19.768  2.8625 18.507  4.2162 1.260731       5.096097  
1 1 1 23 13 3  o 21.960  2.6326 5.2333  1.1013  4.5550  1.6766  5.7482  1.4606  20.351  4.2568 23.568  3.0987 -3.217113      5.265251  
1 1 1 23 13 4  o 17.079  3.4434 3.2492  1.1479  3.7052  2.1639  3.0706  1.3541  17.663  5.5231 16.494  4.1139 1.168467       6.886832  
1 1 1 23 13 5  o 8.8801  2.8643 -0.5434 0.9717  0.2329  1.9205  -0.8105 1.1265  10.710  4.6943 7.0501  3.2834 3.659840       5.728672  
1 1 1 23 14 0  o 17.894  6.8626 4.5721  2.3100  4.5721  2.3100  4.5721  2.3100  17.894  6.8626 17.894  6.8626 -0.000000      0.000000  
1 1 1 23 14 1  o 31.821  1.6358 10.015  1.0109  9.1999  1.2647  11.456  1.6822  30.124  2.0991 33.518  2.5094 -3.394188      3.271595  
1 1 1 23 14 2  o 26.780  1.9136 7.1581  1.0031  6.4665  1.2710  8.3001  1.6333  25.153  2.5266 28.407  2.8748 -3.253601      3.827282  
1 1 1 23 14 3  o 36.655  1.5958 13.964  1.1487  12.212  1.7232  15.366  1.5411  34.457  2.5005 38.852  1.9833 -4.394642      3.191524  
1 1 1 23 14 4  o 13.073  3.6718 1.4930  1.4895  0.4054  2.2335  2.3643  1.9990  11.678  5.0908 14.468  5.2926 -2.790448      7.343540  
1 1 1 23 14 5  o 9.9718  2.9154 0.6949  0.9371  -0.1342 1.7311  1.0387  1.1146  9.6229  4.3198 10.321  3.9163 -0.6977921     5.830800  
1 1 1 23 15 0  o 24.052  3.7982 7.0769  1.5620  8.9346  2.1653  5.0617  2.2553  28.769  3.8728 19.335  6.5350 -0.000000      0.000000  
1 1 1 23 15 1  o 29.761  1.7335 8.8506  0.9899  8.3310  1.2218  9.8432  1.6887  28.604  2.1358 30.917  2.7309 -2.312941      3.466900  
1 1 1 23 15 2  o 37.538  1.3878 14.415  1.0151  14.701  1.3047  13.976  1.6156  38.089  1.7127 36.987  2.1841 1.102581       2.775516  
1 1 1 23 15 3  o 14.850  3.0540 2.5129  0.9758  1.9521  1.3539  3.1192  1.4077  13.253  4.3867 16.447  4.2502 -3.193742      6.107962  
1 1 1 23 15 4  o 13.982  3.8482 2.1330  1.5729  1.1746  2.6409  2.6599  1.9581  13.105  5.6210 14.859  5.2574 -1.753649      7.696473  
1 1 1 23 15 5  o 21.362  2.2635 4.9275  0.9153  5.4852  1.5987  4.6556  1.1164  21.927  3.6456 20.798  2.6839 1.129721       4.526968  
1 1 1 23 16 0  o 56.669  1.7051 32.924  1.9123  29.843  2.7688  35.733  2.6442  54.032  2.5747 59.306  2.2362 -0.000000      0.000000  
1 1 1 23 16 1  o 61.515  1.0688 38.409  1.2980  39.184  1.7146  37.368  1.9868  62.304  1.3760 60.726  1.6358 1.577755       2.137588  
1 1 1 23 16 2  o 47.848  1.1717 23.559  1.0940  24.665  1.4215  21.951  1.7135  49.341  1.4405 46.355  1.8483 2.986462       2.343301  
1 1 1 23 16 3  o 42.841  1.2865 18.822  1.1013  18.029  1.5647  19.600  1.5504  41.920  1.8663 43.763  1.7713 -1.843056      2.573042  
1 1 1 23 16 4  o 9.9204  3.1325 0.0857  1.2303  -2.1984 2.6014  0.7437  1.3963  9.6512  4.6371 10.190  4.2127 -0.5383835     6.264965  
1 1 1 23 17 0  o 15.538  4.5694 3.7598  1.4445  4.3744  2.0303  3.1299  2.0556  17.368  6.3566 13.708  6.5659 -0.000000      0.000000  
1 1 1 23 17 1  o 38.746  1.2389 15.419  0.9418  15.797  1.2283  14.880  1.4673  39.410  1.5583 38.081  1.9265 1.328644       2.477874  
1 1 1 23 17 2  o 21.435  2.1270 4.7049  0.8927  3.8372  1.1352  6.1114  1.4453  18.959  2.9938 23.912  3.0221 -4.953217      4.253910  
1 1 1 23 17 3  o 13.149  3.2520 2.0209  1.0618  2.3850  1.5143  1.6688  1.4893  14.001  4.6392 12.297  4.5584 1.704441       6.503973  
1 1 1 23 17 4  o 14.038  3.6153 1.6157  1.0877  4.7922  2.5514  0.9101  1.2024  18.001  6.0219 10.075  4.0022 7.925598       7.230501  
1 1 1 23 18 0  o 11.740  4.2927 2.2479  1.3966  1.1248  1.9956  3.3262  1.9553  9.2372  5.6864 14.243  6.4323 -0.000000      0.000000  
1 1 1 23 18 1  o 11.795  2.9032 1.4920  0.8321  1.2762  1.0864  1.7983  1.2943  11.004  3.9137 12.585  4.2891 -1.580741      5.806328  
1 1 1 23 18 2  o 10.971  2.9101 1.2167  0.8655  0.9928  1.1775  1.4799  1.2766  10.314  3.9959 11.629  4.2318 -1.314873      5.820214  
1 1 1 23 18 3  o 26.943  2.2514 7.9794  1.1181  8.1832  2.0071  7.8877  1.3464  26.671  3.7626 27.215  2.4736 -0.5433617     4.502887  
1 1 1 23 19 0  f 9.9896  4.1164 1.6430  1.3709  1.0338  2.0066  2.1763  1.8775  8.9307  5.5917 11.048  6.0425 -0.000000      0.000000  
1 1 1 23 19 1  o 8.3131  2.5737 0.0447  0.8214  0.3164  1.0937  -0.3068 1.2440  8.6084  3.6521 8.0178  3.6273 0.5905800      5.147344  
1 1 1 23 19 2  o 28.231  1.4784 8.4217  0.8143  8.7465  1.0564  7.9465  1.2780  29.063  1.8175 27.399  2.3323 1.663330       2.956832  
1 1 1 24 1  0  o 63.208  2.8656 40.396  3.6066  40.396  3.6066  40.396  3.6066  63.208  2.8656 63.208  2.8656 -0.000000      0.000000  
1 1 1 24 1  1  o 42.090  1.6978 17.846  1.3933  17.815  2.2329  17.865  1.7830  42.027  2.6565 42.152  2.1150 -0.1248131     3.395574  
1 1 1 24 1  2  o 68.624  1.8559 46.930  2.3128  46.215  2.7367  48.719  4.3259  67.827  2.0175 69.422  3.1156 -1.595352      3.711786  
1 1 1 24 1  3  o 54.694  1.5717 29.294  1.5047  28.435  1.7355  31.895  3.0192  53.218  1.6306 56.171  2.6875 -2.953663      3.143489  
1 1 1 24 1  4  o 10.179  2.9592 0.1679  0.9729  -0.4026 1.2434  1.0683  1.5621  8.3520  3.7083 12.005  4.6126 -3.653335      5.918447  
1 1 1 24 1  5  o 31.287  2.1447 9.6489  1.1287  9.3037  1.2771  10.880  2.4119  30.291  2.1081 32.283  3.7355 -1.992661      4.289320  
1 1 1 24 1  6  o 11.013  2.8956 1.0314  0.8734  0.5117  1.2049  1.6069  1.2679  9.6479  3.9395 12.378  4.2448 -2.730347      5.791224  
1 1 1 24 1  7  o 39.238  1.1596 15.786  0.9098  15.290  1.2775  16.296  1.2959  38.604  1.6546 39.872  1.6251 -1.267422      2.319202  
1 1 1 24 2  0  o 35.229  2.7037 13.474  1.7360  10.685  2.8301  15.157  2.1982  31.942  4.5730 38.515  2.8859 -0.000000      0.000000  
1 1 1 24 2  1  o 29.400  2.0004 8.7276  1.1748  9.3140  1.6744  8.1591  1.6486  30.380  2.7558 28.420  2.9004 1.959707       4.000856  
1 1 1 24 2  2  o 79.200  1.2144 62.772  1.9182  60.913  2.6021  64.986  2.8389  77.925  1.6696 80.474  1.7639 -2.548668      2.428778  
1 1 1 24 2  3  o 28.500  2.3739 8.0437  1.1753  7.8213  1.3517  8.7331  2.3798  27.835  2.4280 29.165  4.0799 -1.329885      4.747717  
1 1 1 24 2  4  o 71.490  1.2213 51.753  1.7350  56.392  2.4016  46.689  2.5091  74.893  1.6034 68.087  1.8426 6.805351       2.442516  
1 1 1 24 2  5  o 35.111  2.0422 13.015  1.2226  13.385  1.4144  11.920  2.4318  36.371  1.9444 33.850  3.5920 2.520710       4.084469  
1 1 1 24 2  6  o 35.256  1.4155 12.643  0.9954  11.541  1.3559  13.931  1.4659  33.592  2.0182 36.920  1.9852 -3.328285      2.830956  
1 1 1 24 2  7  o 37.680  1.3786 15.160  1.0050  17.641  1.3462  12.035  1.5107  41.475  1.6228 33.886  2.2291 7.589828       2.757298  
1 1 1 24 3  0  o 70.748  1.8253 50.279  2.5511  51.698  3.9061  49.224  3.3689  71.583  2.7371 69.913  2.4157 -0.000000      0.000000  
1 1 1 24 3  1  o 11.220  3.4023 0.1324  1.2861  0.7403  1.4658  -1.9001 2.6804  11.210  4.4296 11.229  5.1654 -0.1922512E-01 6.804607  
1 1 1 24 3  2  o 68.050  1.7980 47.345  2.1908  48.261  2.5912  45.051  4.1025  69.334  1.8687 66.766  3.0723 2.568047       3.595945  
1 1 1 24 3  3  o 32.078  2.3360 9.6282  1.1738  9.1469  1.2904  11.937  2.8264  30.122  2.1419 34.035  4.1522 -3.912937      4.672078  
1 1 1 24 3  4  o 31.638  1.7737 10.421  1.0852  13.059  1.5078  7.5869  1.5631  35.969  2.0960 27.308  2.8621 8.661451       3.547499  
1 1 1 24 3  5  o 18.134  3.5081 3.3770  1.1993  3.0007  1.4023  4.4018  2.3142  16.554  4.2216 19.714  5.6039 -3.159985      7.016139  
1 1 1 24 3  6  o 8.8850  2.6709 0.0270  0.8695  0.7377  1.1987  -0.7620 1.2630  10.070  3.9972 7.7006  3.5437 2.368928       5.341876  
1 1 1 24 3  7  o 13.758  3.2915 2.2779  1.0891  2.9232  1.6018  1.7231  1.4853  15.191  4.7521 12.325  4.5557 2.865801       6.583068  
1 1 1 24 4  0  o 8.8213  4.0961 -0.2152 1.7464  0.3305  2.5932  -0.6681 2.3624  9.5822  6.1544 8.0604  5.4071 -0.000000      0.000000  
1 1 1 24 4  1  o 100.899 1.8409 102.916 3.4665  103.516 4.2128  101.657 6.1006  101.496 2.0753 100.302 3.0411 1.194420       3.681761  
1 1 1 24 4  2  o 73.957  1.6422 53.731  2.0984  52.486  2.4075  57.667  4.2802  72.329  1.6643 75.584  2.8314 -3.254372      3.284306  
1 1 1 24 4  3  o 43.194  1.3730 18.671  1.1724  18.018  1.5333  19.590  1.8190  42.311  1.8119 44.077  2.0635 -1.765919      2.746096  
1 1 1 24 4  4  o 11.632  3.2047 0.9050  1.0804  0.5859  1.4944  1.2544  1.5638  10.869  4.4052 12.394  4.6557 -1.524550      6.409493  
1 1 1 24 4  5  o 15.588  3.5228 2.7160  1.2807  3.3722  1.5523  1.3176  2.2662  17.479  4.4323 13.698  5.4769 3.780727       7.045655  
1 1 1 24 4  6  o 12.294  3.0107 1.4894  1.0181  0.0023  1.5764  2.5534  1.3335  9.7079  4.2541 14.879  4.2616 -5.171262      6.021489  
1 1 1 24 4  7  o 7.9285  2.6094 -0.8040 1.0031  -0.9052 1.4618  -0.7139 1.3790  7.9416  3.7147 7.9154  3.6657 0.2622843E-01  5.218818  
1 1 1 24 5  0  o 33.923  2.6147 10.947  1.5842  18.388  2.6752  6.9281  1.9660  42.407  3.1900 25.438  4.1437 -0.000000      0.000000  
1 1 1 24 5  1  o 114.959 1.9341 130.324 4.1754  125.038 5.0485  141.768 7.4282  111.501 2.2639 118.416 3.1365 -6.915054      3.868166  
1 1 1 24 5  2  o 75.131  1.5076 56.444  2.0599  55.966  2.4438  57.617  3.8284  74.678  1.6363 75.585  2.5325 -0.9073944     3.015144  
1 1 1 24 5  3  o 55.572  1.2479 31.059  1.3830  30.764  1.8812  31.406  2.0401  55.298  1.7010 55.847  1.8265 -0.5482407     2.495890  
1 1 1 24 5  4  o 71.875  1.2550 51.859  1.7901  50.453  2.3742  53.712  2.7251  70.781  1.6772 72.969  1.8673 -2.188698      2.509939  
1 1 1 24 5  5  o 25.912  2.0114 6.8549  0.9257  7.0426  1.7846  6.7859  1.0827  25.982  3.4343 25.843  2.0949 0.1394501      4.022845  
1 1 1 24 5  6  o 10.592  3.0742 0.7222  1.0426  0.5004  1.5664  0.8987  1.3970  10.414  4.3920 10.771  4.3027 -0.3569736     6.148395  
1 1 1 24 5  7  o 7.9369  2.6212 -0.9095 1.0360  -1.0828 1.4926  -0.7484 1.4392  7.8314  3.6815 8.0425  3.7323 -0.2111216     5.242469  
1 1 1 24 6  0  o 67.317  1.9595 44.232  2.5826  54.743  4.1433  37.553  3.3028  73.662  2.8214 60.972  2.7201 -0.000000      0.000000  
1 1 1 24 6  1  o 38.605  1.7075 14.966  1.3154  15.600  1.9396  14.426  1.7899  39.354  2.4643 37.856  2.3642 1.498726       3.414940  
1 1 1 24 6  2  o 49.991  1.6606 25.070  1.4838  24.890  1.7414  25.550  2.8352  49.764  1.7496 50.218  2.8229 -0.4537354     3.321126  
1 1 1 24 6  3  o 54.309  1.3517 29.681  1.4671  28.673  2.0278  30.788  2.1252  53.345  1.9007 55.273  1.9225 -1.928059      2.703401  
1 1 1 24 6  4  o 26.721  2.0671 7.4862  1.0508  7.9182  1.3227  6.7470  1.7302  27.904  2.3701 25.538  3.3875 2.366476       4.134257  
1 1 1 24 6  5  o 29.428  1.8045 8.2301  0.9870  10.758  1.8485  7.2220  1.1672  32.250  2.8660 26.607  2.1935 5.642765       3.609064  
1 1 1 24 6  6  o 8.0334  2.6393 -1.3240 1.0773  -2.8878 1.6136  -0.0664 1.4471  6.8807  3.3860 9.1861  4.0494 -2.305398      5.278526  
1 1 1 24 6  7  o 8.2686  2.7077 -0.7234 1.0692  -1.1168 1.6547  -0.4414 1.4010  8.2449  3.8760 8.2923  3.7820 -0.4731941E-01 5.415444  
1 1 1 24 7  0  o 63.280  1.8909 40.483  2.3675  40.783  3.1752  40.107  3.5527  63.584  2.5053 62.975  2.8330 -0.000000      0.000000  
1 1 1 24 7  1  o 9.7819  3.0616 -0.9474 1.2627  0.4457  1.7313  -2.5304 1.8456  11.363  4.6939 8.2011  3.9320 3.161474       6.123185  
1 1 1 24 7  2  o 24.289  3.4066 6.0375  1.6549  6.0375  1.6549  ?       ?       24.289  3.4066 ?       ?      ?              ?         
1 1 1 24 7  3  o 44.258  1.4052 19.744  1.2434  20.542  1.7756  18.976  1.7417  45.139  1.9668 43.377  2.0076 1.761799       2.810427  
1 1 1 24 7  4  o 40.348  2.2774 16.795  1.5150  16.862  3.2320  16.777  1.7152  40.026  4.0373 40.670  2.1087 -0.6431618     4.554780  
1 1 1 24 7  5  o 16.291  3.1225 3.0560  0.9453  2.5432  2.0217  3.1995  1.0694  15.340  5.3505 17.242  3.2208 -1.901649      6.245080  
1 1 1 24 7  6  o 12.829  3.1676 1.7066  1.1036  0.3491  1.6438  2.8208  1.4892  10.280  4.4227 15.379  4.5359 -5.099448      6.335146  
1 1 1 24 8  0  o 42.116  2.2010 17.962  1.8135  16.830  2.3662  19.573  2.8235  40.555  2.9484 43.678  3.2686 -0.000000      0.000000  
1 1 1 24 8  1  o 30.366  3.3369 9.6279  1.9367  7.2221  2.6015  12.619  2.9006  25.789  5.2262 34.942  4.1505 -9.153667      6.673802  
1 1 1 24 8  2  o 62.451  1.6840 39.235  2.1033  39.235  2.1033  ?       ?       62.451  1.6840 ?       ?      ?              ?         
1 1 1 24 8  3  o 52.465  1.4764 26.785  1.5186  22.682  1.9294  33.464  2.4616  47.394  2.0355 57.537  2.1392 -10.14307      2.952871  
1 1 1 24 8  4  o 13.259  3.7313 0.7864  1.4520  2.4902  2.4921  -0.0893 1.7866  16.026  5.9048 10.492  4.5633 5.534139       7.462638  
1 1 1 24 8  5  o 8.6124  2.7422 -0.3898 0.9436  -0.6978 1.6620  -0.2434 1.1463  9.1454  4.1572 8.0793  3.5772 1.066158       5.484412  
1 1 1 24 8  6  o 8.7919  2.8206 -0.7035 1.1027  0.3290  1.5996  -1.6385 1.5223  10.075  4.3490 7.5091  3.5931 2.565630       5.641290  
1 1 1 24 9  0  o 6.9668  3.3881 -1.2400 1.4796  -0.6188 2.0972  -1.8557 2.0878  7.5232  5.0613 6.4104  4.5057 -0.000000      0.000000  
1 1 1 24 9  1  o 44.447  1.7011 19.941  1.2764  19.894  1.4566  20.097  2.6491  44.477  1.6375 44.416  2.9821 0.6182098E-01  3.402132  
1 1 1 24 9  2  o 76.255  1.5875 57.729  2.1781  56.427  2.5575  61.167  4.1556  74.887  1.7076 77.623  2.6768 -2.735909      3.175060  
1 1 1 24 9  3  o 11.379  3.0456 0.6024  1.0791  2.0811  1.5144  -0.9228 1.5381  14.124  4.6395 8.6336  3.9468 5.489874       6.091133  
1 1 1 24 9  4  o 38.915  2.2876 15.815  1.4946  15.562  3.0898  15.892  1.7077  38.307  4.0329 39.523  2.1604 -1.215969      4.575128  
1 1 1 24 9  5  o 17.761  2.9469 3.7557  0.9739  3.0135  1.8448  4.0425  1.1467  15.942  5.1150 19.581  2.9282 -3.638730      5.893846  
1 1 1 24 9  6  o 30.786  1.8909 10.105  1.1631  10.531  1.6919  9.7241  1.6015  31.384  2.6956 30.189  2.6525 1.195271       3.781812  
1 1 1 24 10 0  o 62.338  1.6250 39.108  2.0128  40.648  2.9964  37.841  2.7172  63.438  2.3688 61.237  2.2250 -0.000000      0.000000  
1 1 1 24 10 1  f 82.565  1.5244 67.951  2.1249  67.190  2.4193  70.520  4.4441  81.780  1.4792 83.351  2.6659 -1.570717      3.048771  
1 1 1 24 10 2  o 70.444  1.3586 49.512  1.9023  55.782  2.8902  44.719  2.5269  74.326  1.9443 66.563  1.8981 7.762672       2.717199  
1 1 1 24 10 3  o 42.789  1.7677 19.880  1.3914  22.636  1.7438  15.050  2.3084  47.326  1.8424 38.252  3.0174 9.074112       3.535386  
1 1 1 24 10 4  o 13.125  3.5415 1.5226  1.3204  0.6260  2.1372  2.0762  1.6792  12.189  5.1348 14.061  4.8788 -1.872149      7.082998  
1 1 1 24 10 5  o 17.195  2.9267 3.2827  0.9356  3.8615  1.6984  3.0305  1.1211  17.958  4.6813 16.431  3.5139 1.527603       5.853426  
1 1 1 24 10 6  o 34.473  1.6202 12.338  1.0146  13.005  1.8919  12.069  1.2021  34.750  2.7222 34.196  1.7577 0.5539474      3.240312  
1 1 1 24 11 0  o 15.545  4.3427 3.4552  1.4061  4.6728  1.9857  2.2309  1.9912  19.063  5.9561 12.026  6.3214 -0.000000      0.000000  
1 1 1 24 11 1  o 37.605  1.8462 13.982  1.2429  13.482  1.4511  15.358  2.4081  36.524  1.9866 38.686  3.1123 -2.162300      3.692317  
1 1 1 24 11 2  o 56.879  1.1548 32.521  1.2742  32.185  1.6124  33.080  2.0792  56.546  1.4258 57.211  1.8171 -0.6650276     2.309695  
1 1 1 24 11 3  o 24.235  2.6991 6.2932  1.2221  6.3992  1.5391  6.1125  2.0106  24.874  3.0938 23.596  4.4237 1.278284       5.398221  
1 1 1 24 11 4  o 10.099  3.1777 -0.6503 1.2806  0.6827  2.0735  -1.4723 1.6283  12.017  5.0599 8.1806  3.8455 3.836318       6.355318  
1 1 1 24 11 5  o 20.949  2.5927 4.3412  0.9926  6.5850  1.8862  3.4818  1.1673  24.268  3.8862 17.631  3.4329 6.636536       5.185356  
1 1 1 24 11 6  f 27.729  1.8484 8.0107  0.9548  8.9637  1.7256  7.5902  1.1463  28.561  3.0209 26.897  2.1309 1.664520       3.696842  
1 1 1 24 12 0  o 7.0882  3.4348 -1.0281 1.4900  -0.3466 1.9095  -2.0890 2.3825  7.3740  4.9238 6.8024  4.7904 -0.000000      0.000000  
1 1 1 24 12 1  o 27.643  2.6026 7.7616  1.2033  7.5899  1.3636  8.3656  2.5576  27.279  2.4994 28.007  4.5660 -0.7278748     5.205263  
1 1 1 24 12 2  o 8.3569  2.6347 -0.7672 0.9729  0.3433  1.2299  -2.6237 1.5903  9.5406  3.9497 7.1732  3.4882 2.367365       5.269492  
1 1 1 24 12 3  o 22.192  2.9724 5.4515  1.2703  5.7828  1.6787  5.0077  1.9430  23.385  3.5892 20.998  4.7389 2.387014       5.944710  
1 1 1 24 12 4  o 26.261  3.0116 8.0360  1.3428  7.2755  2.5257  8.3356  1.5854  24.400  5.3230 28.121  2.8189 -3.721252      6.023298  
1 1 1 24 12 5  o 14.862  3.1590 2.6183  0.9675  2.9464  1.7134  2.4646  1.1723  15.296  4.9316 14.428  3.9491 0.8680353      6.317902  
1 1 1 24 13 0  o 79.937  1.7164 64.832  2.7318  62.018  3.9459  67.423  3.7859  78.222  2.5280 81.653  2.3224 -0.000000      0.000000  
1 1 1 24 13 1  o 43.323  1.7654 18.881  1.2327  18.674  1.3797  19.700  2.7447  43.018  1.6036 43.628  3.1455 -0.6104965     3.530716  
1 1 1 24 13 2  o 52.778  1.1354 28.079  1.1686  27.774  1.4918  28.562  1.8799  52.472  1.4216 53.084  1.7707 -0.6121674     2.270746  
1 1 1 24 13 3  o 9.7263  2.9122 0.2611  0.9763  0.5853  1.4603  -0.0009 1.3130  10.445  4.3127 9.0073  3.9148 1.438144       5.824492  
1 1 1 24 13 4  o 11.125  3.2048 0.8806  1.1572  -0.3191 1.9913  1.4922  1.4219  10.220  4.6082 12.030  4.4552 -1.810564      6.409694  
1 1 1 24 13 5  o 11.475  3.1143 1.3267  0.9509  1.6924  1.6841  1.1555  1.1521  12.348  4.7798 10.602  3.9935 1.745952       6.228528  
1 1 1 24 14 0  o 13.455  4.6975 2.9109  1.5249  3.3991  2.1528  2.4193  2.1602  14.676  6.7436 12.234  6.5414 -0.000000      0.000000  
1 1 1 24 14 1  o 20.593  3.2452 5.4870  1.1062  6.0212  1.2309  3.2455  2.5213  24.186  2.5447 17.000  5.9707 7.186459       6.490384  
1 1 1 24 14 2  o 10.224  2.8312 0.2211  0.8840  -0.6742 1.1009  1.8466  1.4834  7.2418  3.3224 13.207  4.5853 -5.964723      5.662427  
1 1 1 24 14 3  o 10.786  3.0629 0.8717  1.0089  1.0956  1.4652  0.6698  1.3912  11.281  4.4377 10.291  4.2228 0.9897385      6.125788  
1 1 1 24 14 4  o 26.328  2.9727 7.9847  1.5125  9.7912  2.2654  6.5317  2.0317  29.385  3.8547 23.272  4.5266 6.112936       5.945461  
1 1 1 24 15 0  o 17.382  4.0299 3.9945  1.1906  3.8432  1.4529  4.3037  2.0773  17.555  4.7944 17.208  6.4787 -0.000000      0.000000  
1 1 1 24 15 1  o 44.883  1.2848 20.775  1.1183  21.545  1.4340  19.579  1.7867  46.076  1.5562 43.690  2.0447 2.385326       2.569505  
1 1 1 24 15 2  o 11.809  3.0944 1.3915  0.9567  1.3767  1.2217  1.4151  1.5385  11.551  4.1461 12.067  4.5947 -0.5165434     6.188762  
1 1 1 24 15 3  o 31.279  1.6193 10.153  1.0093  10.750  1.5071  9.6674  1.3591  32.076  2.3493 30.483  2.2292 1.592783       3.238605  
1 1 1 24 15 4  o 14.811  3.9658 2.6541  1.5641  4.0725  2.6283  1.8763  1.9462  16.725  6.0735 12.896  5.1014 3.829472       7.931689  
1 1 1 24 16 0  o 9.1119  4.0096 0.9879  1.4323  1.0261  2.0637  0.9524  1.9893  9.2146  5.7282 9.0092  5.6122 -0.000000      0.000000  
1 1 1 24 16 1  o 16.424  2.8144 3.1043  0.8925  3.0848  1.1222  3.1377  1.4722  16.570  3.4952 16.277  4.4121 0.2937145      5.628757  
1 1 1 24 16 2  o 15.545  2.8531 2.8497  0.8851  2.9502  1.1377  2.6956  1.4089  16.070  3.6259 15.019  4.4062 1.050411       5.706268  
1 1 1 24 16 3  o 10.759  3.0065 1.0714  0.9629  0.8655  1.3622  1.2771  1.3613  10.332  4.1989 11.186  4.3041 -0.8543119     6.012974  
1 1 1 24 17 0  o 6.5335  3.1965 -1.2340 1.3871  -2.8179 2.0521  0.0984  1.8821  5.5056  3.9853 7.5615  4.9987 -0.000000      0.000000  
1 1 1 24 17 1  o 28.077  1.6503 8.4591  0.8941  9.1683  1.1579  7.4116  1.4072  29.771  1.9446 26.383  2.6668 3.387711       3.300555  
1 1 1 24 17 2  o 36.249  1.3194 13.706  0.9472  14.561  1.2815  12.676  1.4062  37.608  1.7037 34.890  2.0152 2.717739       2.638898  
1 1 1 24 18 0  o 7.4800  3.5418 -0.0643 1.4186  -0.0149 2.0412  -0.1104 1.9730  7.5876  5.0725 7.3724  4.9443 -0.000000      0.000000  
1 1 1 24 18 1  o 36.339  1.2801 13.758  0.9115  14.189  1.1890  13.143  1.4197  37.168  1.5994 35.509  1.9990 1.659016       2.560117  
1 1 1 25 1  0  o 7.3972  5.1003 -1.3829 2.3664  -1.3829 2.3664  -1.3829 2.3664  7.3972  5.1003 7.3972  5.1003 -0.000000      0.000000  
1 1 1 25 1  1  o 11.160  3.2479 -0.4610 1.2213  1.7968  2.0452  -1.7122 1.5225  14.507  5.3487 7.8125  3.6859 6.694027       6.495748  
1 1 1 25 1  2  o 26.371  1.8343 7.0050  0.9579  6.7483  1.2593  7.3574  1.4758  25.822  2.4384 26.920  2.7411 -1.097778      3.668695  
1 1 1 25 1  3  o 38.519  1.7983 14.590  1.1156  14.291  1.2449  15.813  2.5141  37.695  1.6513 39.343  3.1951 -1.648663      3.596618  
1 1 1 25 1  4  o 56.713  1.1721 32.661  1.3053  33.661  1.7071  31.254  2.0252  57.816  1.4763 55.610  1.8209 2.206360       2.344198  
1 1 1 25 1  5  o 38.791  1.8111 15.101  1.1706  14.787  1.3240  16.226  2.5055  38.195  1.7333 39.387  3.1806 -1.192734      3.622261  
1 1 1 25 1  6  o 8.4539  2.5740 0.0060  0.8136  0.5409  1.1401  -0.5489 1.1613  9.3674  3.8298 7.5404  3.4402 1.826954       5.148088  
1 1 1 25 2  0  o 14.358  4.7173 3.0076  1.5475  4.0379  2.2754  2.1209  2.1110  16.780  6.8931 11.936  6.4417 -0.000000      0.000000  
1 1 1 25 2  1  o 60.615  1.5310 37.236  1.7590  37.716  2.1741  36.326  2.9929  61.259  1.7745 59.972  2.4953 1.287216       3.061903  
1 1 1 25 2  2  o 74.371  1.1731 55.552  1.7429  51.891  2.4214  59.488  2.5107  71.825  1.6856 76.917  1.6321 -5.092224      2.346280  
1 1 1 25 2  3  o 29.995  2.5277 8.4545  1.1533  8.0598  1.2585  10.524  2.8815  28.240  2.2282 31.750  4.5378 -3.509295      5.055398  
1 1 1 25 2  4  o 38.833  1.4064 15.244  1.0843  15.057  1.4447  15.484  1.6407  38.589  1.8719 39.076  2.0994 -0.4870567     2.812747  
1 1 1 25 2  5  o 13.965  3.4392 2.1064  1.1607  2.4912  1.3482  1.0040  2.2818  14.939  4.2871 12.990  5.3789 1.948629       6.878318  
1 1 1 25 2  6  o 14.758  2.7942 2.5508  0.8877  1.5333  1.2771  3.5022  1.2349  11.940  4.2437 17.575  3.6362 -5.635590      5.588439  
1 1 1 25 3  0  o 10.987  4.4782 1.2211  1.6533  -0.0879 2.2309  2.8161  2.4625  8.4095  5.5141 13.564  7.0578 -0.000000      0.000000  
1 1 1 25 3  1  o 23.756  2.8163 5.6323  1.2228  5.1855  1.4686  6.6424  2.2080  22.561  3.2547 24.951  4.5971 -2.389917      5.632587  
1 1 1 25 3  2  o 43.516  1.3507 19.305  1.1342  19.989  1.4418  18.194  1.8370  44.587  1.6169 42.446  2.1640 2.141350       2.701311  
1 1 1 25 3  3  o 22.795  3.2824 4.3334  1.1265  3.7017  1.2206  7.9615  2.9252  18.733  3.3818 26.857  5.6267 -8.123695      6.564798  
1 1 1 25 3  4  o 46.887  1.3124 22.214  1.2292  20.770  1.7203  23.722  1.7571  45.319  1.8980 48.456  1.8131 -3.137424      2.624818  
1 1 1 25 3  5  o 10.386  3.1444 0.3592  1.0721  0.7139  1.2197  -0.8461 2.2485  10.167  4.0332 10.606  4.8251 -0.4399509     6.288716  
1 1 1 25 3  6  o 8.6466  2.6449 0.1027  0.8422  -0.0835 1.2195  0.2724  1.1645  8.4220  3.7143 8.8711  3.7663 -0.4490795     5.289705  
1 1 1 25 4  0  o 12.803  4.4195 2.4899  1.4083  1.5608  2.1305  3.2110  1.8769  10.740  6.2168 14.866  6.2833 -0.000000      0.000000  
1 1 1 25 4  1  f 9.0976  2.9806 -1.3538 1.2685  -0.8144 1.5767  -2.3440 2.1361  8.9772  4.0713 9.2180  4.3543 -0.2407694     5.961146  
1 1 1 25 4  2  o 50.641  1.3507 25.699  1.3532  24.913  1.7752  26.790  2.0907  49.746  1.7843 51.536  2.0284 -1.790325      2.701443  
1 1 1 25 4  3  o 21.936  3.0327 4.8993  1.1198  4.7035  1.2762  5.5541  2.3339  21.461  2.9735 22.411  5.2864 -0.9509296     6.065307  
1 1 1 25 4  4  o 40.345  1.4181 16.510  1.1272  16.645  1.4763  16.322  1.7456  40.588  1.8186 40.103  2.1765 0.4851646      2.836257  
1 1 1 25 4  5  f 24.951  2.2184 6.4836  1.0956  6.9305  1.6948  6.1628  1.4360  25.616  3.3082 24.286  2.9564 1.329710       4.436739  
1 1 1 25 4  6  o 11.346  3.0369 1.1244  0.9815  2.0181  1.4573  0.3825  1.3277  13.200  4.5484 9.4925  4.0254 3.707098       6.073886  
1 1 1 25 5  0  o 51.069  1.8947 26.524  1.9204  24.982  2.7329  28.027  2.6991  49.561  2.7754 52.578  2.5800 -0.000000      0.000000  
1 1 1 25 5  1  o 59.788  1.5694 36.266  1.8122  36.713  2.2917  35.518  2.9603  60.365  1.8982 59.211  2.4998 1.153252       3.138837  
1 1 1 25 5  2  o 39.671  1.6863 15.328  1.2626  14.225  1.5252  17.727  2.2503  37.555  2.0307 41.787  2.6927 -4.232063      3.372549  
1 1 1 25 5  3  o 13.951  3.2151 1.8971  1.1139  3.0209  1.5438  0.6771  1.6086  16.627  4.5233 11.276  4.5703 5.350516       6.430244  
1 1 1 25 5  4  o 42.130  1.9168 18.073  1.4666  18.477  2.7259  17.908  1.7399  42.246  3.2262 42.014  2.0707 0.2324753      3.833560  
1 1 1 25 5  5  o 22.315  2.6290 5.6141  1.0900  4.7511  1.7408  6.1707  1.3979  20.367  4.3986 24.264  2.8807 -3.897461      5.257936  
1 1 1 25 5  6  o 9.5595  2.8800 0.3039  1.0061  -0.7982 1.6641  0.9388  1.2631  8.7237  4.0350 10.395  4.1106 -1.671489      5.760030  
1 1 1 25 6  0  o 7.5670  3.6948 -1.3647 1.7081  -1.1919 2.7389  -1.4746 2.1850  8.2246  5.6183 6.9095  4.8001 -0.000000      0.000000  
1 1 1 25 6  1  o 44.853  1.4089 20.599  1.2416  22.538  1.6614  18.148  1.8685  47.321  1.7555 42.384  2.2042 4.936642       2.817864  
1 1 1 25 6  2  o 11.309  4.5392 0.7122  1.5651  0.7122  1.5651  ?       ?       11.309  4.5392 ?       ?      ?              ?         
1 1 1 25 6  3  o 44.420  1.4498 19.955  1.2790  19.653  1.7056  20.343  1.9334  44.069  1.9352 44.771  2.1592 -0.7015991     2.899519  
1 1 1 25 6  4  o 21.434  3.6734 5.7750  1.4249  3.6206  3.0929  6.3554  1.6054  18.164  6.5892 24.703  3.2493 -6.539494      7.346800  
1 1 1 25 6  5  o 9.4357  2.9445 -0.1266 1.0969  -1.3963 1.9244  0.4845  1.3351  9.0226  4.2290 9.8488  4.0984 -0.8262186     5.889090  
1 1 1 25 6  6  o 19.934  2.6769 4.6231  1.0233  4.3544  1.5913  4.8125  1.3362  18.950  4.2970 20.919  3.1937 -1.969675      5.353861  
1 1 1 25 7  0  o 29.891  3.6803 10.062  1.9368  8.0148  2.7568  12.058  2.7218  26.084  6.0851 33.699  4.1414 -0.000000      0.000000  
1 1 1 25 7  1  o 43.120  1.4500 18.898  1.2409  20.488  1.7039  17.103  1.8106  45.094  1.8893 41.146  2.2002 3.948311       2.900068  
1 1 1 25 7  2  o 50.045  1.7297 25.232  1.7313  25.232  1.7313  ?       ?       50.045  1.7297 ?       ?      ?              ?         
1 1 1 25 7  3  o 36.171  1.6564 13.249  1.1954  14.274  1.7651  12.381  1.6248  37.454  2.3564 34.889  2.3285 2.565525       3.312761  
1 1 1 25 7  4  o 12.421  3.5810 0.9172  1.2654  1.4344  2.4661  0.7324  1.4743  13.970  5.6602 10.872  4.3881 3.098661       7.161922  
1 1 1 25 7  5  o 25.974  2.1693 7.1818  1.1199  7.3418  1.6858  7.0553  1.4982  26.147  3.2238 25.800  2.9035 0.3471107      4.338555  
1 1 1 25 7  6  o 20.797  2.8353 5.6547  1.0910  3.2629  1.7603  7.1464  1.3901  15.811  4.9887 25.783  2.6959 -9.971446      5.670523  
1 1 1 25 8  0  o 40.655  2.2608 16.806  1.7890  18.194  2.8235  15.875  2.3124  41.986  3.4060 39.323  2.9740 -0.000000      0.000000  
1 1 1 25 8  1  o 50.401  1.4047 25.666  1.4112  25.971  1.9253  25.311  2.0746  50.745  1.8971 50.056  2.0723 0.6894951      2.809476  
1 1 1 25 8  2  o 34.216  2.5854 11.953  1.7693  11.953  1.7693  ?       ?       34.216  2.5854 ?       ?      ?              ?         
1 1 1 25 8  3  o 14.532  3.3350 2.1968  1.1289  1.6077  1.5826  2.8072  1.6108  13.063  4.7159 16.001  4.7169 -2.937968      6.669994  
1 1 1 25 8  4  f 13.246  3.5307 1.5742  1.4098  -2.1322 2.9738  2.6488  1.6012  11.152  5.2323 15.340  4.7419 -4.187780      7.061347  
1 1 1 25 8  5  o 11.786  3.0629 0.8364  1.0783  2.8063  1.6347  -0.6810 1.4347  15.280  4.8049 8.2931  3.7997 6.986535       6.125795  
1 1 1 25 8  6  o 20.187  2.7327 4.7819  1.0574  5.1143  1.5999  4.5241  1.4090  20.706  4.0063 19.667  3.7176 1.039484       5.465498  
1 1 1 25 9  0  f 9.3367  4.1839 0.5013  1.6012  1.2131  2.5568  0.0420  2.0538  10.525  6.4577 8.1480  5.3215 -0.000000      0.000000  
1 1 1 25 9  1  f 27.176  2.0651 7.3853  1.1047  6.5292  1.4168  8.7127  1.7642  25.246  2.8059 29.106  3.0307 -3.859980      4.130151  
1 1 1 25 9  2  o 72.304  1.6336 52.717  2.3623  52.717  2.3623  ?       ?       72.304  1.6336 ?       ?      ?              ?         
1 1 1 25 9  3  o 38.173  1.4618 15.011  1.0999  13.349  1.6403  16.369  1.4826  36.163  2.2680 40.183  1.8449 -4.020756      2.923577  
1 1 1 25 9  4  o 23.600  3.0621 6.3008  1.2246  6.1713  2.4110  6.3459  1.4216  22.605  5.3993 24.595  2.8901 -1.989872      6.124116  
1 1 1 25 9  5  o 8.9603  2.8177 -0.2148 0.8392  0.7155  1.8044  -0.4715 0.9479  11.106  4.7003 6.8146  3.1088 4.291551       5.635376  
1 1 1 25 10 0  o 7.1797  3.5141 -1.4547 1.5609  -2.1531 2.0176  -0.4135 2.4632  6.0040  4.2699 8.3555  5.5824 -0.000000      0.000000  
1 1 1 25 10 1  o 40.853  1.5603 16.878  1.1706  16.776  1.4003  17.114  2.1332  40.771  1.7173 40.935  2.6055 -0.1642761     3.120583  
1 1 1 25 10 2  o 27.667  1.9802 7.8605  1.0955  7.9480  1.5678  7.7770  1.5315  27.813  2.8184 27.521  2.7823 0.2915821      3.960426  
1 1 1 25 10 3  o 38.034  1.8812 15.210  1.3891  16.342  1.8073  13.575  2.1715  39.962  2.2613 36.107  3.0071 3.854565       3.762414  
1 1 1 25 10 4  o 24.073  3.2969 7.4053  1.3223  5.4193  2.6000  8.0982  1.5358  20.422  5.9839 27.723  2.7699 -7.301394      6.593870  
1 1 1 25 10 5  o 36.950  1.4655 14.016  1.0367  14.907  1.7590  13.543  1.2832  37.638  2.3367 36.261  1.7695 1.377510       2.931041  
1 1 1 25 11 0  o 8.9027  3.9664 0.4809  1.5168  1.2828  1.9504  -0.7462 2.4128  9.8730  5.8429 7.9323  5.3656 -0.000000      0.000000  
1 1 1 25 11 1  o 22.239  2.6628 5.4611  1.0507  5.7798  1.2740  4.7833  1.8577  23.737  2.6835 20.740  4.6000 2.996531       5.325538  
1 1 1 25 11 2  o 12.385  2.9431 1.5934  0.8585  1.6524  1.1399  1.5160  1.3049  12.480  4.0224 12.290  4.2974 0.1895819      5.886254  
1 1 1 25 11 3  o 16.801  3.2183 3.4625  1.1284  4.0753  1.3789  2.2200  1.9635  19.185  3.7267 14.417  5.2481 4.767941       6.436668  
1 1 1 25 11 4  o 12.603  3.4095 1.6214  1.1841  1.1526  2.0526  1.8552  1.4497  12.306  5.0988 12.901  4.5277 -0.5949526     6.818999  
1 1 1 25 11 5  f 12.449  3.1264 1.8297  0.9717  1.6609  1.5616  1.9363  1.2413  12.185  4.6321 12.713  4.2002 -0.5283699     6.252853  
1 1 1 25 12 0  o 44.793  1.9043 20.472  1.6773  19.765  2.2096  21.434  2.5765  43.943  2.5317 45.643  2.8452 -0.000000      0.000000  
1 1 1 25 12 1  o 8.0352  2.7178 -1.3338 1.0142  -1.0507 1.1442  -2.3713 2.1903  6.9533  3.2594 9.1170  4.3499 -2.163750      5.435581  
1 1 1 25 12 2  o 11.542  3.0112 1.1043  0.9566  0.3690  1.3111  1.9411  1.3988  9.6874  4.0483 13.397  4.4588 -3.709527      6.022438  
1 1 1 25 12 3  o 23.294  3.2410 7.1701  1.3591  8.6709  1.6600  4.1184  2.3671  28.612  2.9009 17.976  5.7966 10.63627       6.481981  
1 1 1 25 12 4  o 10.753  3.3511 0.0712  1.2010  1.4599  2.4638  -0.3616 1.3755  13.068  5.5097 8.4384  3.8160 4.630044       6.702147  
1 1 1 25 13 0  o 48.242  1.9467 23.939  1.8649  24.759  2.6618  23.149  2.6136  49.072  2.7299 47.412  2.7761 -0.000000      0.000000  
1 1 1 25 13 1  o 40.012  1.6413 16.045  1.1501  15.578  1.3286  17.439  2.2971  39.156  1.6965 40.869  2.8103 -1.712902      3.282677  
1 1 1 25 13 2  o 19.972  2.4796 4.2353  0.9534  3.7204  1.2093  5.0811  1.5500  18.331  3.4255 21.612  3.5859 -3.280560      4.959113  
1 1 1 25 13 3  o 28.601  2.0847 8.8552  1.1672  7.0074  1.6707  10.617  1.6314  25.424  3.2856 31.779  2.5668 -6.354595      4.169361  
1 1 1 25 13 4  o 20.157  3.7857 5.5160  1.5508  5.8403  2.0115  5.0408  2.4351  21.487  4.8026 18.827  5.8533 2.659176       7.571398  
1 1 1 25 14 0  o 7.2875  3.5220 -0.8672 1.5422  -1.8109 2.1792  0.0798  2.1829  6.4335  4.5439 8.1415  5.3826 -0.000000      0.000000  
1 1 1 25 14 1  o 9.5625  3.0379 -0.2073 1.0971  -0.2014 1.2876  -0.2228 2.0957  8.5060  3.7755 10.619  4.7603 -2.113034      6.075772  
1 1 1 25 14 2  o 30.414  1.6618 9.6251  0.9945  9.5535  1.2946  9.7281  1.5533  30.386  2.1303 30.442  2.5512 -0.5557442E-01 3.323697  
1 1 1 25 14 3  o 27.211  1.9355 7.9291  1.0527  7.5818  1.4816  8.2833  1.4960  26.576  2.7875 27.847  2.6861 -1.270443      3.871039  
1 1 1 25 15 0  o 54.191  1.4436 29.829  1.4988  29.468  1.8726  30.473  2.5003  53.883  1.7417 54.499  2.3027 -0.000000      0.000000  
1 1 1 25 15 1  o 29.741  2.0660 9.0704  1.1112  8.5668  1.3033  10.411  2.1263  28.673  2.2727 30.809  3.4508 -2.135813      4.131916  
1 1 1 25 15 2  o 37.780  1.3769 14.971  0.9973  15.525  1.2597  14.041  1.6325  38.929  1.6180 36.630  2.2284 2.298611       2.753819  
1 1 1 25 15 3  o 23.784  2.0788 6.1368  0.9853  5.4996  1.3414  6.8835  1.4522  22.415  2.9922 25.153  2.8867 -2.737560      4.157657  
1 1 1 25 16 0  f 7.0324  3.2158 -0.0212 1.1453  1.0245  1.3986  -2.1502 1.9957  8.3141  4.9352 5.7508  4.1241 -0.000000      0.000000  
1 1 1 25 16 1  o 27.178  1.5884 7.4723  0.8468  6.0035  1.0866  9.7448  1.3515  23.887  2.2744 30.470  2.2178 -6.583271      3.176729  
1 1 1 25 16 2  o 8.1207  2.5885 -0.3142 0.9074  0.2605  1.1336  -1.3390 1.5137  8.6032  3.6861 7.6382  3.6351 0.9649701      5.176978  
1 1 1 25 17 0  o 9.8027  4.0475 1.4411  1.3916  0.3058  2.0055  2.4955  1.9327  7.8897  5.1947 11.716  6.2084 -0.000000      0.000000  
1 1 1 26 1  0  o 10.546  6.2742 1.3843  2.2687  1.3843  2.2687  1.3843  2.2687  10.546  6.2742 10.546  6.2742 -0.000000      0.000000  
1 1 1 26 1  1  o 48.291  1.5437 23.849  1.4185  22.569  2.3733  24.561  1.7694  47.191  2.5145 49.390  1.7913 -2.199398      3.087303  
1 1 1 26 1  2  o 43.411  1.2713 18.720  1.0644  17.971  1.3271  20.069  1.7823  42.256  1.5703 44.565  1.9996 -2.309135      2.542518  
1 1 1 26 1  3  o 21.778  2.9589 4.7400  1.0676  4.4504  1.2063  5.7866  2.2930  20.824  2.8964 22.731  5.1606 -1.906639      5.917844  
1 1 1 26 1  4  o 19.087  3.3362 4.0124  1.1182  3.9915  1.2613  4.0893  2.4173  19.530  3.2291 18.644  5.8389 0.8857212      6.672363  
1 1 1 26 1  5  o 12.842  3.4596 1.4058  1.0443  1.1121  1.1743  2.5168  2.2837  10.801  4.0391 14.883  5.6180 -4.081469      6.919236  
1 1 1 26 1  6  o 14.257  3.3434 2.4949  1.0063  2.5080  1.1284  2.4439  2.2240  14.495  3.8332 14.019  5.4792 0.4760628      6.686882  
1 1 1 26 2  0  o 24.387  4.4628 7.1702  1.8798  8.3920  2.7720  6.1299  2.5578  26.891  5.8943 21.882  6.7026 -0.000000      0.000000  
1 1 1 26 2  1  o 16.732  3.5748 2.6130  1.3080  1.5320  1.6338  4.5421  2.1826  13.138  4.7869 20.326  5.3107 -7.188283      7.149630  
1 1 1 26 2  2  o 22.759  2.0637 5.2611  0.9333  4.9647  1.2385  5.6506  1.4197  22.042  2.8095 23.476  3.0237 -1.433794      4.127447  
1 1 1 26 2  3  o 51.075  1.7863 25.178  1.4243  24.364  1.5698  28.969  3.3868  49.165  1.5965 52.985  3.1959 -3.820763      3.572510  
1 1 1 26 2  4  o 36.874  1.5189 13.743  1.0972  13.227  1.4047  14.551  1.7572  36.061  1.9477 37.687  2.3313 -1.625515      3.037833  
1 1 1 26 2  5  o 35.887  1.9100 13.081  1.1790  12.629  1.3496  14.536  2.4225  35.069  1.9242 36.704  3.3001 -1.634430      3.820075  
1 1 1 26 2  6  o 11.218  2.8533 1.3076  0.8584  2.0377  1.2173  0.5853  1.2108  12.998  4.1533 9.4369  3.9135 3.561472       5.706656  
1 1 1 26 3  0  o 31.043  3.1494 10.238  1.8707  11.427  2.7937  9.2710  2.5188  32.626  4.4065 29.461  4.5008 -0.000000      0.000000  
1 1 1 26 3  1  o 41.550  1.7532 17.478  1.3957  17.414  1.7396  17.593  2.3381  41.525  2.0947 41.575  2.8119 -0.4938126E-01 3.506366  
1 1 1 26 3  2  o 25.998  2.0498 6.7007  1.0473  5.6930  1.3390  8.2880  1.6806  23.577  2.8397 28.419  2.9568 -4.842270      4.099600  
1 1 1 26 3  3  o 56.298  1.7210 31.146  1.6134  30.259  1.8201  34.399  3.4861  54.770  1.6616 57.826  3.0143 -3.056324      3.441935  
1 1 1 26 3  4  o 18.416  3.7420 3.9240  1.3749  3.8436  2.5719  3.9562  1.6268  18.105  6.0460 18.728  4.4110 -0.6228790     7.484097  
1 1 1 26 3  5  o 37.799  1.4439 14.834  1.0543  15.169  1.3389  14.288  1.7102  38.520  1.7379 37.078  2.3062 1.441628       2.887742  
1 1 1 26 3  6  o 9.6102  2.8280 0.5959  0.9106  -0.0289 1.5066  0.9555  1.1431  9.1330  4.0666 10.087  3.9311 -0.9543352     5.656010  
1 1 1 26 4  0  o 7.2865  3.4865 -0.6958 1.4242  -0.7746 2.2012  -0.6391 1.8679  7.5660  5.1205 7.0070  4.7332 -0.000000      0.000000  
1 1 1 26 4  1  o 30.741  2.2095 9.5541  1.3074  9.2303  1.6285  10.141  2.1930  30.109  2.7043 31.373  3.4950 -1.263758      4.419068  
1 1 1 26 4  2  o 17.014  3.0527 3.1605  1.0313  3.0490  1.3528  3.3152  1.5934  16.702  4.0793 17.325  4.5427 -0.6226788     6.105453  
1 1 1 26 4  3  o 65.181  1.6633 42.320  1.8410  41.484  2.0982  45.116  3.8373  64.120  1.6362 66.241  2.8965 -2.121010      3.326636  
1 1 1 26 4  4  o 11.001  3.3648 0.2130  1.3406  -1.3936 2.5152  0.8504  1.5843  10.709  4.9559 11.293  4.5527 -0.5840340     6.729643  
1 1 1 26 4  5  o 20.183  2.8048 4.6747  1.0901  4.7657  1.5113  4.5760  1.5739  20.476  3.8323 19.890  4.0966 0.5864220      5.609671  
1 1 1 26 4  6  o 12.095  2.8295 1.4960  0.9705  -0.3535 1.4508  2.9936  1.3055  8.5427  3.8834 15.647  4.1162 -7.104323      5.659009  
1 1 1 26 5  0  o 44.319  2.2791 20.443  1.9568  21.555  2.5711  18.912  3.0165  45.937  2.8205 42.701  3.5808 -0.000000      0.000000  
1 1 1 26 5  1  o 39.775  1.8228 16.303  1.3885  16.788  1.7459  15.470  2.2904  40.703  2.1447 38.847  2.9480 1.856491       3.645566  
1 1 1 26 5  2  o 43.530  1.4359 19.116  1.2444  18.381  1.6697  20.035  1.8664  42.613  1.9592 44.448  2.0996 -1.835030      2.871704  
1 1 1 26 5  3  f 23.228  3.0179 6.1688  1.2017  6.5613  1.4170  5.1637  2.2675  25.242  2.8069 21.214  5.3433 4.028061       6.035737  
1 1 1 26 5  4  o 30.697  2.8396 9.9104  1.4595  10.907  3.0883  9.6237  1.6562  30.983  4.9838 30.410  2.7231 0.5731201      5.679215  
1 1 1 26 5  5  o 20.185  2.8970 4.6944  1.1280  5.5074  1.6729  4.0166  1.5274  21.899  3.9654 18.471  4.2245 3.427399       5.794036  
1 1 1 26 6  0  o 82.400  1.8944 68.865  3.1146  69.599  4.4044  68.131  4.4049  82.847  2.6642 81.953  2.6939 -0.000000      0.000000  
1 1 1 26 6  1  o 55.073  1.3191 30.733  1.4462  31.392  1.9658  29.956  2.1352  55.750  1.7630 54.396  1.9626 1.354160       2.638217  
1 1 1 26 6  2  o 29.701  2.4762 8.9906  1.4709  8.9906  1.4709  ?       ?       29.701  2.4762 ?       ?      ?              ?         
1 1 1 26 6  3  o 10.212  3.1008 0.0679  1.1585  0.6167  1.5760  -0.5772 1.7088  10.923  4.4905 9.5010  4.2773 1.422357       6.201557  
1 1 1 26 6  4  o 15.757  3.7322 2.9486  1.3515  2.5171  2.4517  3.1369  1.6198  15.192  5.7956 16.323  4.7040 -1.130980      7.464316  
1 1 1 26 6  5  o 18.673  3.1119 4.2086  1.1463  4.6066  1.6068  3.7959  1.6360  19.737  4.1963 17.609  4.5965 2.127939       6.223897  
1 1 1 26 7  0  o 20.489  4.6517 5.4020  1.7036  4.1215  2.2254  7.2149  2.6479  16.775  6.8041 24.203  6.3450 -0.000000      0.000000  
1 1 1 26 7  1  o 45.012  1.5274 20.376  1.3687  22.584  2.0583  18.626  1.8326  47.172  2.1817 42.852  2.1383 4.320217       3.054818  
1 1 1 26 7  2  o 117.029 2.2267 139.306 5.2117  139.306 5.2117  ?       ?       117.029 2.2267 ?       ?      ?              ?         
1 1 1 26 7  3  o 38.026  1.6023 14.753  1.2126  14.359  1.6273  15.245  1.8184  37.493  2.1702 38.559  2.3580 -1.065826      3.204623  
1 1 1 26 7  4  o 38.397  2.0044 15.821  1.3727  14.956  2.5597  16.170  1.6263  37.162  3.4439 39.633  2.0517 -2.470375      4.008765  
1 1 1 26 7  5  o 20.528  2.9003 4.9947  1.1488  5.5408  1.6498  4.4806  1.6006  21.773  3.9327 19.283  4.2638 2.489094       5.800511  
1 1 1 26 8  0  f 28.502  3.1728 8.6534  1.6764  9.5807  2.6593  8.0418  2.1596  29.592  4.8172 27.412  4.1304 -0.000000      0.000000  
1 1 1 26 8  1  o 33.399  1.8904 11.391  1.2601  10.992  1.7165  11.857  1.8557  32.782  2.6180 34.015  2.7277 -1.233337      3.780796  
1 1 1 26 8  2  f 48.318  1.7027 23.629  1.6454  23.629  1.6454  ?       ?       48.318  1.7027 ?       ?      ?              ?         
1 1 1 26 8  3  o 47.966  1.4223 23.498  1.3624  23.599  1.8790  23.386  1.9782  48.103  1.9531 47.828  2.0681 0.2749672      2.844538  
1 1 1 26 8  4  o 19.210  3.2064 5.1047  1.3282  1.6896  2.3864  6.6374  1.5987  13.591  5.5461 24.830  3.2193 -11.23901      6.412715  
1 1 1 26 8  5  o 18.355  2.9373 4.3842  1.0774  2.7316  1.7622  5.3706  1.3615  14.589  5.0042 22.122  3.0773 -7.532578      5.874659  
1 1 1 26 9  0  o 37.816  2.5617 15.039  1.9045  14.999  2.7048  15.078  2.6821  37.753  3.6448 37.878  3.6007 -0.000000      0.000000  
1 1 1 26 9  1  o 36.198  1.5639 13.770  1.0501  14.558  1.2894  12.217  1.8099  37.930  1.6997 34.466  2.6256 3.464317       3.127719  
1 1 1 26 9  2  o 34.806  1.8979 12.541  1.3068  12.701  1.7332  12.331  1.9891  35.150  2.4655 34.462  2.8860 0.6884918      3.795730  
1 1 1 26 9  3  o 26.130  2.1648 7.2205  1.1285  6.9325  1.5323  7.5619  1.6683  25.596  2.9933 26.665  3.1282 -1.069145      4.329662  
1 1 1 26 9  4  o 12.095  3.3638 1.4090  1.1674  0.7186  2.1622  1.6930  1.3869  11.783  5.0709 12.407  4.4211 -0.6238565     6.727595  
1 1 1 26 9  5  o 9.3915  2.9496 -0.1140 1.1337  0.7367  1.6275  -0.9159 1.5801  10.538  4.4621 8.2452  3.8587 2.292608       5.899150  
1 1 1 26 10 0  o 8.9201  4.1093 0.0718  1.7464  1.0869  2.4808  -0.9255 2.4590  10.062  6.2677 7.7782  5.3161 -0.000000      0.000000  
1 1 1 26 10 1  o 34.360  1.5015 12.076  1.0150  12.190  1.3260  11.913  1.5774  34.623  1.9149 34.097  2.3132 0.5263710      3.002933  
1 1 1 26 10 2  o 11.080  3.3585 -0.0749 1.3127  -0.9728 1.6403  1.5243  2.1891  8.7187  4.0225 13.441  5.3793 -4.721837      6.716904  
1 1 1 26 10 3  o 28.020  2.6908 7.7046  1.4161  5.9144  1.6866  11.983  2.6071  23.241  3.6284 32.798  3.9745 -9.556717      5.381638  
1 1 1 26 10 4  o 11.291  3.4951 0.4288  1.3836  1.3285  2.5352  0.0470  1.6512  12.880  5.5152 9.7022  4.2949 3.177830       6.990282  
1 1 1 26 11 0  f 39.235  2.2117 16.437  1.6633  18.175  2.1977  14.106  2.5449  42.005  2.6374 36.466  3.5512 -0.000000      0.000000  
1 1 1 26 11 1  o 14.273  2.9453 2.2578  0.9084  1.6695  1.2377  2.9447  1.3374  12.467  4.1943 16.079  4.1360 -3.611623      5.890544  
1 1 1 26 11 2  o 16.808  3.0746 3.3037  1.0434  3.5872  1.4986  3.0369  1.4536  17.530  4.3008 16.085  4.3949 1.445263       6.149173  
1 1 1 26 11 3  o 11.252  3.3825 0.6373  1.3608  1.3590  1.6557  -0.8646 2.3886  12.009  4.7196 10.495  4.8466 1.513571       6.764933  
1 1 1 26 11 4  o 10.324  3.2036 0.3711  1.2449  0.2353  2.0436  0.4511  1.5697  10.646  4.7383 10.003  4.3130 0.6423006      6.407296  
1 1 1 26 12 0  o 81.957  1.7826 68.999  2.9076  65.342  4.1909  72.393  4.0374  79.762  2.6334 84.152  2.4032 -0.000000      0.000000  
1 1 1 26 12 1  o 48.113  1.5512 24.237  1.2632  24.523  1.4506  23.339  2.5696  49.143  1.4760 47.083  2.7288 2.059319       3.102358  
1 1 1 26 12 2  o 29.333  1.7156 8.8591  0.9800  8.4365  1.2395  9.5641  1.6008  28.538  2.1716 30.128  2.6566 -1.589445      3.431268  
1 1 1 26 12 3  o 12.907  3.5385 1.6409  1.1610  1.3539  1.3377  2.5170  2.3371  11.410  4.3019 14.404  5.6193 -2.993313      7.076904  
1 1 1 26 13 0  o 58.866  1.7139 35.565  2.0094  34.546  2.7882  36.667  2.8983  57.991  2.4130 59.740  2.4345 -0.000000      0.000000  
1 1 1 26 13 1  o 38.714  1.6305 14.682  1.0436  13.992  1.1706  17.355  2.3039  37.043  1.5801 40.385  2.8525 -3.341995      3.260919  
1 1 1 26 13 2  o 18.842  2.6284 4.0530  0.9461  4.0834  1.2093  4.0050  1.5191  19.377  3.1203 18.307  4.2306 1.069887       5.256828  
1 1 1 26 13 3  o 11.636  3.0985 1.4812  0.9824  1.3682  1.4638  1.5738  1.3251  11.468  4.4527 11.804  4.3100 -0.3358173     6.196961  
1 1 1 26 14 0  o 43.938  1.9969 20.254  1.7371  19.887  2.5119  20.592  2.4050  43.485  2.9148 44.391  2.7303 -0.000000      0.000000  
1 1 1 26 14 1  o 23.918  2.6930 6.5930  1.0526  6.6329  1.2118  6.4707  2.1245  25.061  2.4177 22.775  4.8129 2.285925       5.386038  
1 1 1 26 14 2  f 18.567  2.6524 3.8943  0.9640  2.8744  1.2667  5.2982  1.4861  15.399  4.0563 21.736  3.4187 -6.336619      5.304760  
1 1 1 26 15 0  o 4.6003  2.3822 -3.0349 1.1867  -2.1657 1.4462  -4.8264 2.0761  4.5444  3.2907 4.6562  3.4454 -0.000000      0.000000  
1 1 1 26 15 1  o 12.305  3.3229 1.5036  1.0132  1.2045  1.1673  2.4169  2.0399  10.729  4.0240 13.881  5.2891 -3.151869      6.645898  
1 1 1 27 1  0  o 13.438  4.7196 2.8547  1.5253  2.6520  2.2371  3.0308  2.0852  12.940  6.7287 13.937  6.6199 -0.000000      0.000000  
1 1 1 27 1  1  o 19.900  4.0664 4.5428  1.7977  6.0135  2.4307  2.7674  2.6708  23.103  5.3599 16.698  6.1167 6.404184       8.132777  
1 1 1 27 1  2  o 18.296  2.6095 3.7213  0.8828  4.0192  1.0866  3.1427  1.5143  19.774  2.7475 16.817  4.4373 2.956196       5.219081  
1 1 1 27 1  3  o 9.1234  2.8804 -0.5679 0.9808  -0.9941 1.1689  0.4459  1.8027  7.1107  3.3244 11.136  4.7048 -4.025413      5.760800  
1 1 1 27 1  4  o 22.404  3.0959 5.9439  1.0790  6.0632  1.2064  5.4668  2.4127  24.091  2.5038 20.717  5.6630 3.374208       6.191811  
1 1 1 27 1  5  o 21.662  2.1562 4.9589  0.9169  4.2844  1.1680  6.0423  1.4802  19.868  2.9394 23.455  3.1555 -3.586294      4.312417  
1 1 1 27 2  0  o 13.451  4.8978 2.8715  1.6595  2.8381  2.2160  2.9141  2.5040  13.382  6.7549 13.521  7.0939 -0.000000      0.000000  
1 1 1 27 2  1  o 21.355  3.4567 5.6293  1.3831  6.5147  1.6253  3.3049  2.6334  25.114  3.2359 17.596  6.1094 7.517107       6.913484  
1 1 1 27 2  2  o 10.382  3.0415 0.4193  0.9764  0.2485  1.1862  0.7783  1.7197  9.1703  3.8425 11.594  4.7158 -2.423657      6.083036  
1 1 1 27 2  3  o 21.319  3.4397 4.5880  1.0479  4.3771  1.1221  6.0260  2.9301  20.556  2.7295 22.083  6.3146 -1.527576      6.879312  
1 1 1 27 2  4  o 11.024  3.5746 -0.7959 1.8119  -2.3188 2.8790  0.2029  2.3315  10.458  4.9891 11.590  5.1206 -1.132353      7.149217  
1 1 1 27 2  5  o 12.740  3.0554 1.9275  0.9590  2.4318  1.2900  1.3044  1.4338  14.133  4.2337 11.346  4.4065 2.787184       6.110818  
1 1 1 27 3  0  o 25.249  3.3733 7.2194  1.4900  6.2087  2.2398  8.0217  1.9955  22.641  5.7282 27.857  3.5643 -0.000000      0.000000  
1 1 1 27 3  1  o 19.136  3.3227 3.8879  1.2021  3.5206  1.4598  4.6616  2.1189  17.937  4.1486 20.336  5.1913 -2.398272      6.645312  
1 1 1 27 3  2  o 26.081  2.1826 7.2992  1.0928  8.2225  1.4262  5.9862  1.7008  28.309  2.5189 23.854  3.5652 4.455809       4.365250  
1 1 1 27 3  3  o 11.136  3.3879 0.5658  1.0722  0.7329  1.1586  -0.4299 2.8286  10.026  3.9456 12.246  5.5085 -2.219552      6.775747  
1 1 1 27 3  4  o 12.824  3.7970 1.0935  1.4075  2.0093  2.9616  0.8263  1.5997  14.642  6.0993 11.005  4.5241 3.636850       7.594053  
1 1 1 27 3  5  o 9.9640  2.9651 0.5524  1.0387  1.1146  1.3041  -0.4231 1.7179  10.738  4.1959 9.1900  4.1905 1.547989       5.930113  
1 1 1 27 4  0  o 95.923  2.0448 93.672  3.8895  92.135  5.8132  94.918  5.2336  95.113  3.0629 96.733  2.7099 -0.000000      0.000000  
1 1 1 27 4  1  o 15.611  3.2413 2.8553  1.1861  3.8670  1.4408  0.7283  2.0891  18.834  3.9512 12.388  5.1392 6.446466       6.482521  
1 1 1 27 4  2  o 12.261  3.1891 1.4050  1.0302  1.5137  1.4319  1.2883  1.4832  12.475  4.4875 12.046  4.5324 0.4291153      6.378152  
1 1 1 27 4  3  o 11.707  3.5608 0.5185  1.2644  0.4636  1.4195  0.7291  2.7820  10.119  4.2194 13.295  5.7371 -3.176118      7.121664  
1 1 1 27 4  4  o 14.476  3.3643 2.5140  1.3539  -0.6080 2.4596  3.8710  1.6216  10.936  4.9958 18.016  4.5073 -7.080215      6.728536  
1 1 1 27 4  5  o 9.8011  3.0228 0.3161  1.1086  0.3576  1.4761  0.2625  1.6789  9.6460  4.1710 9.9562  4.3764 -0.3101454     6.045633  
1 1 1 27 5  0  o 80.999  2.0856 66.911  3.3687  66.784  4.7362  67.041  4.7924  80.929  2.9346 81.069  2.9644 -0.000000      0.000000  
1 1 1 27 5  1  o 46.387  1.7270 22.281  1.4911  22.753  1.8171  21.309  2.6089  47.354  1.9187 45.421  2.8720 1.933155       3.453920  
1 1 1 27 5  2  o 34.487  1.9056 12.234  1.2981  12.606  2.0108  11.969  1.6999  34.854  2.8845 34.120  2.4910 0.7345200      3.811277  
1 1 1 27 5  3  o 46.516  1.6407 22.399  1.3649  22.441  1.6084  22.289  2.5798  46.941  1.7132 46.090  2.7986 0.8510704      3.281366  
1 1 1 27 5  4  f 22.733  3.2931 5.7348  1.3704  7.7354  2.4604  4.8350  1.6500  25.117  5.0754 20.350  4.1975 4.767450       6.586261  
1 1 1 27 5  5  o 18.311  3.1259 4.1895  1.1331  4.4500  1.5490  3.8897  1.6619  19.154  4.1602 17.469  4.6665 1.684895       6.251727  
1 1 1 27 6  0  o 15.176  5.0536 3.6662  1.6956  3.7435  2.7123  3.6166  2.1724  15.070  7.4958 15.282  6.7800 -0.000000      0.000000  
1 1 1 27 6  1  o 17.139  3.2413 3.3510  1.1378  2.9214  1.7092  3.6930  1.5248  16.098  4.8837 18.179  4.2631 -2.080904      6.482667  
1 1 1 27 6  2  o 18.188  3.3582 3.8528  1.1746  4.0016  1.3993  3.4977  2.1612  19.061  3.8052 17.315  5.5344 1.746548       6.716321  
1 1 1 27 6  3  f 8.9338  2.9500 -1.1312 1.1823  -1.3822 1.4181  -0.5591 2.1410  7.4866  3.5418 10.381  4.7187 -2.894403      5.900054  
1 1 1 27 6  4  f 13.829  3.8016 2.1477  1.4374  1.3294  2.9403  2.4047  1.6477  13.507  5.8643 14.151  4.8393 -0.6431332     7.603196  
1 1 1 27 7  0  o 41.613  2.2600 17.754  1.8387  16.378  2.3961  19.726  2.8674  39.718  3.0520 43.508  3.3340 -0.000000      0.000000  
1 1 1 27 7  1  o 36.253  1.7076 13.502  1.2379  13.801  1.7511  13.204  1.7502  36.664  2.3880 35.842  2.4416 0.8220406      3.415294  
1 1 1 27 7  2  o 9.1301  4.0434 -0.2182 1.4657  -0.2182 1.4657  ?       ?       9.1301  4.0434 ?       ?      ?              ?         
1 1 1 27 7  3  f 16.210  3.2545 3.1185  1.1324  2.3037  1.5844  3.9694  1.6192  14.097  4.7454 18.324  4.4552 -4.227084      6.509001  
1 1 1 27 7  4  o 14.444  3.6208 2.6551  1.3328  1.7122  2.3765  3.0877  1.6098  13.198  5.4786 15.690  4.7355 -2.491858      7.241604  
1 1 1 27 8  0  o 23.312  3.7113 6.4779  1.5082  6.7297  2.1578  6.2373  2.1089  23.873  5.1563 22.751  5.3391 -0.000000      0.000000  
1 1 1 27 8  1  o 21.808  2.6135 5.2290  1.0992  5.7836  1.5064  4.5972  1.6077  23.390  3.2200 20.226  4.1173 3.164297       5.226932  
1 1 1 27 8  2  o 12.880  4.7400 1.7363  1.6055  1.7363  1.6055  ?       ?       12.880  4.7400 ?       ?      ?              ?         
1 1 1 27 8  3  o 17.393  3.0088 3.5659  1.0395  3.5383  1.4694  3.5936  1.4706  17.319  4.2650 17.467  4.2452 -0.1488342     6.017601  
1 1 1 27 8  4  o 11.570  3.5101 0.8837  1.4014  1.3215  2.3554  0.6438  1.7435  12.489  5.3309 10.652  4.5678 1.837302       7.020253  
1 1 1 27 9  0  o 42.666  2.1523 18.835  1.8014  17.809  2.3689  20.243  2.7741  41.368  2.8917 43.963  3.1885 -0.000000      0.000000  
1 1 1 27 9  1  o 26.960  2.1462 8.0092  1.0919  8.8771  1.3904  6.6124  1.7639  29.244  2.3772 24.677  3.5740 4.567463       4.292409  
1 1 1 27 9  2  o 11.320  3.0775 0.8212  1.1491  2.2281  1.4777  -1.3303 1.8275  13.881  4.5829 8.7604  4.1087 5.120158       6.155068  
1 1 1 27 9  3  o 11.568  3.4952 0.0112  1.3548  -1.0770 1.6109  2.6413  2.5044  8.2961  3.8850 14.841  5.8114 -6.544752      6.990420  
1 1 1 27 9  4  o 20.088  3.6464 5.0246  1.3296  6.1076  2.6684  4.6669  1.5336  20.429  6.0830 19.747  4.0226 0.6824722      7.292781  
1 1 1 27 10 0  f 56.017  1.9344 32.546  2.1452  31.066  3.1469  33.831  2.9321  54.707  2.8932 57.327  2.5685 -0.000000      0.000000  
1 1 1 27 10 1  o 17.646  3.0348 3.7377  1.0556  4.1217  1.3577  3.1505  1.6786  19.134  3.6789 16.157  4.8275 2.977112       6.069519  
1 1 1 27 10 2  o 36.054  1.9080 13.725  1.2171  13.696  1.4259  13.802  2.3364  36.455  1.9557 35.652  3.2767 0.8028259      3.815902  
1 1 1 27 10 3  o 32.458  1.9935 11.521  1.1823  11.795  1.4262  10.918  2.1139  33.600  2.1224 31.316  3.3751 2.283510       3.986986  
1 1 1 27 11 0  o 65.718  1.7504 44.276  2.2460  45.028  3.5646  43.781  2.8924  66.003  2.7102 65.433  2.2158 -0.000000      0.000000  
1 1 1 27 11 1  f 43.199  1.1697 19.496  0.9793  21.185  1.2750  17.067  1.5293  45.667  1.3960 40.732  1.8773 4.934425       2.339432  
1 1 1 27 11 2  f 15.610  3.4848 3.2113  1.2979  4.0046  1.6285  1.8299  2.1490  18.044  4.5184 13.177  5.3064 4.866676       6.969513  
1 1 1 27 11 3  o 13.145  3.4870 2.0804  1.2646  2.5094  1.6500  1.4695  1.9689  14.072  4.8407 12.219  5.0204 1.853401       6.974069  
1 1 1 27 12 0  o 39.180  1.9491 16.119  1.5105  15.698  2.1638  16.519  2.1096  38.624  2.8315 39.737  2.6792 -0.000000      0.000000  
1 1 1 27 12 1  o 50.379  1.1522 25.978  1.1427  25.732  1.4878  26.332  1.7844  50.197  1.4820 50.560  1.7646 -0.3627434     2.304356  
1 1 1 27 12 2  o 11.176  3.0811 1.2883  0.9447  1.5482  1.0606  0.2903  2.0781  11.587  3.8825 10.765  4.7852 0.8215761      6.162142  
1 1 1 27 13 0  o 46.036  1.8644 21.973  1.6943  20.582  2.2497  23.797  2.5754  44.416  2.5501 47.656  2.7206 -0.000000      0.000000  
1 1 1 27 13 1  o 23.196  2.9186 6.5917  1.1348  6.8366  1.3260  5.9216  2.1938  25.244  2.6263 21.148  5.2130 4.096256       5.837231  
1 1 1 28 1  0  o 13.332  4.4807 2.7977  1.4941  1.4969  2.1998  3.9117  2.0357  10.387  6.1786 16.277  6.4908 -0.000000      0.000000  
1 1 1 28 1  1  o 18.788  3.7518 3.9104  1.5823  6.4053  2.3800  1.9343  2.1182  23.410  5.2183 14.166  5.3920 9.243053       7.503657  
1 1 1 28 1  2  o 27.848  1.6657 8.0104  0.9167  7.9204  1.2052  8.1340  1.4122  27.733  2.1728 27.963  2.5252 -0.2298298     3.331375  
1 1 1 28 1  3  o 23.397  2.1699 5.7318  0.9657  5.4559  1.1839  6.2802  1.6690  22.792  2.5973 24.002  3.4769 -1.210112      4.339888  
1 1 1 28 1  4  o 14.302  3.8948 2.4722  1.6266  3.4081  2.2552  1.4572  2.3485  15.876  5.6397 12.728  5.3732 3.148942       7.789549  
1 1 1 28 2  0  o 10.567  4.2377 1.5453  1.4704  0.3532  2.1719  2.5541  1.9980  8.6070  5.5639 12.527  6.3935 -0.000000      0.000000  
1 1 1 28 2  1  o 13.241  3.6533 1.5401  1.4029  1.8034  1.8889  1.2161  2.0951  13.606  5.1157 12.875  5.2168 0.7318058      7.306548  
1 1 1 28 2  2  o 8.9151  2.8650 -0.7051 1.0907  -1.1806 1.3981  0.0341  1.7432  7.6457  3.5873 10.185  4.4681 -2.538908      5.730042  
1 1 1 28 2  3  o 39.997  1.4306 16.954  1.0884  18.260  1.3790  14.794  1.7725  42.310  1.6296 37.684  2.3518 4.625744       2.861210  
1 1 1 28 2  4  o 11.700  3.6082 0.7592  1.6007  1.1197  2.2353  0.3798  2.2931  12.112  5.1823 11.288  5.0219 0.8238363      7.216344  
1 1 1 28 3  0  o 19.058  4.3045 5.4135  1.5568  3.4517  2.6438  6.4549  1.9262  14.294  7.3413 23.821  4.4967 -0.000000      0.000000  
1 1 1 28 3  1  o 8.9242  2.9156 -0.8896 1.1708  -0.5324 1.4200  -1.6479 2.0690  8.5646  3.8750 9.2838  4.3574 -0.7192411     5.831173  
1 1 1 28 3  2  o 20.891  2.7736 4.8778  1.1108  4.4046  1.4795  5.4892  1.6818  19.742  3.8854 22.040  3.9592 -2.298307      5.547204  
1 1 1 28 3  3  o 25.704  3.0055 8.4610  1.2240  9.4056  1.4279  5.8436  2.3768  30.018  2.3785 21.390  5.5204 8.628277       6.011001  
1 1 1 28 3  4  o 14.162  3.9656 2.4054  1.6878  1.6450  2.3426  3.2261  2.4337  12.913  5.4048 15.411  5.8044 -2.497977      7.931140  
1 1 1 28 4  0  o 8.9203  4.1197 -0.0817 1.7142  -1.1415 2.2129  1.5085  2.7107  7.0643  4.8911 10.776  6.6306 -0.000000      0.000000  
1 1 1 28 4  1  o 10.530  3.2058 0.2643  1.2276  1.0173  1.4087  -2.1120 2.5024  11.123  4.3579 9.9375  4.7030 1.185526       6.411683  
1 1 1 28 4  2  o 14.351  3.1843 2.3476  1.0023  2.0862  1.2968  2.7356  1.5797  13.505  4.2840 15.197  4.7123 -1.692114      6.368540  
1 1 1 28 4  3  o 32.846  2.3090 9.9221  1.2451  8.7280  1.3774  15.256  2.9112  28.888  2.3841 36.804  3.9551 -7.915848      4.618074  
1 1 1 28 4  4  o 15.714  4.0491 2.8758  1.4587  5.0150  2.9956  2.2110  1.6701  18.003  6.4893 13.425  4.8447 4.578207       8.098287  
1 1 1 28 5  0  o 32.585  2.5307 11.405  1.6140  11.740  2.2969  11.079  2.2685  33.096  3.5417 32.073  3.6157 -0.000000      0.000000  
1 1 1 28 5  1  o 29.432  2.1938 9.2145  1.2792  9.2490  1.9446  9.1882  1.6984  29.357  3.3119 29.508  2.8780 -0.1506672     4.387675  
1 1 1 28 5  2  o 36.949  1.7961 13.898  1.2125  13.339  1.4356  15.290  2.2646  36.006  1.9936 37.891  2.9883 -1.884815      3.592299  
1 1 1 28 5  3  o 43.755  1.9031 18.985  1.4434  17.703  1.6477  23.214  2.9931  41.375  1.9912 46.136  3.2438 -4.761036      3.806184  
1 1 1 28 5  4  o 13.536  3.6028 2.2817  1.3755  1.0945  2.4063  2.8580  1.6764  12.197  5.3004 14.874  4.8813 -2.677160      7.205613  
1 1 1 28 6  0  o 6.0659  3.0617 -2.2844 1.5133  -2.8835 2.1623  -1.7092 2.1187  5.7408  4.1468 6.3909  4.5055 -0.000000      0.000000  
1 1 1 28 6  1  o 20.472  2.7280 4.7421  1.0758  4.6243  1.5308  4.8571  1.5121  20.171  3.9349 20.772  3.7796 -0.6006985     5.456040  
1 1 1 28 6  2  o 14.344  3.5719 2.3485  1.2269  2.2155  1.5065  2.6102  2.1142  13.811  4.6273 14.876  5.4427 -1.065035      7.143890  
1 1 1 28 6  3  o 15.568  3.5176 3.0012  1.1778  2.8826  1.4097  3.2752  2.1434  15.360  4.3762 15.776  5.5084 -0.4162693     7.035206  
1 1 1 28 7  0  o 18.396  5.1456 5.2976  1.8407  4.6961  2.6366  5.8695  2.5710  16.776  7.4693 20.017  7.0795 -0.000000      0.000000  
1 1 1 28 7  1  o 10.164  3.1032 0.2738  1.1533  0.4355  1.6338  0.1133  1.6281  10.413  4.4421 9.9156  4.3344 0.4969692      6.206341  
1 1 1 28 7  2  o 11.630  3.1829 1.1424  1.1857  2.1826  1.4405  -1.0434 2.0881  13.635  4.5247 9.6248  4.4778 4.010495       6.365829  
1 1 1 28 7  3  o 26.463  2.4097 7.8830  1.1929  8.0286  1.4677  7.5998  2.0476  27.356  2.6827 25.571  4.0037 1.784981       4.819423  
1 1 1 28 8  0  o 12.327  4.6563 2.6725  1.6166  1.8105  2.5874  3.2244  2.0705  10.846  6.5779 13.808  6.5923 -0.000000      0.000000  
1 1 1 28 8  1  o 57.459  1.2628 33.812  1.4491  36.411  2.0891  31.402  2.0119  59.611  1.7523 55.307  1.8188 4.303905       2.525563  
1 1 1 28 8  2  o 34.699  2.4138 12.686  1.6751  12.686  1.6751  ?       ?       34.699  2.4138 ?       ?      ?              ?         
1 1 1 28 8  3  o 29.867  2.3827 10.021  1.3281  10.119  1.6265  9.8252  2.3004  30.697  2.6493 29.038  3.9611 1.658325       4.765388  
1 1 1 28 9  0  o 24.904  3.8498 7.7304  1.6306  8.4466  2.1295  6.7152  2.5352  27.725  3.9621 22.084  6.6020 -0.000000      0.000000  
1 1 1 28 9  1  o 9.2792  2.8993 0.0612  1.0204  0.1840  1.2572  -0.1759 1.7465  8.9075  3.8505 9.6509  4.3355 -0.7434139     5.798529  
1 1 1 28 9  2  o 16.514  3.0824 3.8102  1.2298  5.0867  1.4697  0.8296  2.2459  21.300  3.4501 11.728  5.1090 9.571646       6.164834  
1 1 1 28 10 0  o 10.746  4.4664 1.9400  1.5679  1.5622  2.0368  2.4896  2.4563  9.8561  5.9081 11.635  6.7000 -0.000000      0.000000  
1 1 1 28 10 1  f 33.442  1.6030 11.612  1.0107  11.300  1.2328  12.252  1.7650  33.034  1.8659 33.849  2.6072 -0.8148041     3.206079  
1 1 1 28 10 2  o 8.0914  2.7132 -1.3865 1.1923  -0.7995 1.5940  -2.1321 1.7965  8.4145  3.9138 7.7684  3.7588 0.6460671      5.426411  
1 1 1 28 11 0  o 42.125  2.0884 18.843  1.6974  18.619  2.7022  18.989  2.1815  41.633  3.2853 42.616  2.5791 -0.000000      0.000000  
1 1 1 28 11 1  o 26.213  1.7821 7.3217  0.9301  7.1746  1.2525  7.5025  1.3886  25.992  2.4095 26.434  2.6265 -0.4425011     3.564288  
1 1 1 29 1  0  o 7.4627  3.6336 -0.8391 1.6021  -0.5026 2.6545  -1.0319 2.0093  8.2530  5.5992 6.6725  4.6327 -0.000000      0.000000  
1 1 1 29 1  1  o 14.820  3.9369 2.3964  1.5229  1.8635  1.8827  3.4050  2.5904  13.265  5.0734 16.376  6.0214 -3.111398      7.873795  
1 1 1 29 1  2  f 8.8540  2.7603 0.0202  0.9300  0.2267  1.1528  -0.3646 1.5738  8.7047  3.7230 9.0033  4.0762 -0.2985716     5.520503  
1 1 1 29 1  3  o 21.272  2.4594 5.3389  0.9138  5.6882  1.1060  4.5873  1.6224  23.173  2.3863 19.370  4.3011 3.803150       4.918736  
1 1 1 29 2  0  o 8.6875  3.9147 0.6733  1.4526  0.9161  2.1518  0.4699  1.9690  9.1287  5.7450 8.2462  5.3192 -0.000000      0.000000  
1 1 1 29 2  1  o 21.591  3.3343 5.5686  1.3988  4.8440  1.8920  6.4423  2.0775  19.943  4.7955 23.239  4.6341 -3.296263      6.668665  
1 1 1 29 2  2  o 14.753  3.0646 2.6610  1.0260  3.5715  1.3896  1.5698  1.5213  17.365  4.0682 12.140  4.5845 5.224853       6.129288  
1 1 1 29 2  3  f 9.9012  2.8602 0.7585  0.8991  1.0953  1.0851  0.0208  1.6057  10.353  3.8803 9.4497  4.2032 0.9029732      5.720500  
1 1 1 29 3  0  o 29.096  2.9373 9.2957  1.6517  9.6894  2.3173  8.8890  2.3550  30.086  3.8238 28.105  4.4598 -0.000000      0.000000  
1 1 1 29 3  1  o 29.696  2.1509 9.1206  1.2060  8.4253  1.4592  10.619  2.1422  28.271  2.5808 31.122  3.4415 -2.851297      4.301729  
1 1 1 29 3  2  o 19.241  2.7550 4.3155  1.0399  3.4668  1.4686  5.1688  1.4727  16.891  4.3279 21.592  3.4102 -4.701372      5.510044  
1 1 1 29 3  3  o 10.191  2.8840 0.7402  0.9826  1.6035  1.2501  -0.6555 1.5894  11.815  4.1986 8.5664  3.9550 3.248214       5.768061  
1 1 1 29 4  0  o 7.8319  3.7623 -0.4518 1.6873  0.0484  2.1816  -1.1965 2.6620  8.0181  5.3310 7.6457  5.3104 -0.000000      0.000000  
1 1 1 29 4  1  o 19.339  3.4510 4.4363  1.2608  4.0432  1.5163  5.3169  2.2693  18.477  4.1977 20.202  5.4788 -1.724659      6.902044  
1 1 1 29 4  2  o 24.297  2.1250 6.3898  1.0143  6.2323  1.3123  6.6234  1.5986  24.105  2.7221 24.489  3.2638 -0.3844547     4.249943  
1 1 1 29 4  3  o 30.661  2.2455 9.9285  1.2508  9.2695  1.4706  11.652  2.3784  29.480  2.4941 31.842  3.7347 -2.361645      4.490912  
1 1 1 29 5  0  o 9.5036  4.2539 0.8689  1.6512  1.9797  2.6396  0.1547  2.1165  11.005  6.6597 8.0026  5.2943 -0.000000      0.000000  
1 1 1 29 5  1  o 10.157  3.1064 0.3376  1.1675  0.7157  1.6678  -0.0257 1.6348  10.741  4.5310 9.5720  4.2507 1.169278       6.212787  
1 1 1 29 5  2  o 13.039  3.4774 1.2998  1.1366  0.4532  1.3119  3.8487  2.2763  9.4398  4.0021 16.639  5.6880 -7.198686      6.954842  
1 1 1 29 6  0  o 22.999  3.8252 6.6444  1.5261  7.3686  2.1899  5.9605  2.1280  24.721  4.9952 21.277  5.7946 -0.000000      0.000000  
1 1 1 29 6  1  o 12.419  3.3747 1.6246  1.1640  1.2397  1.5119  2.1848  1.8241  11.337  4.4927 13.500  5.0368 -2.162711      6.749365  
1 1 1 29 6  2  o 19.634  3.3480 4.6997  1.2377  4.2774  1.5048  5.5833  2.1765  18.820  4.1112 20.447  5.2852 -1.627260      6.695916  
1 1 1 29 7  0  o 62.936  1.9003 41.146  2.3661  40.213  3.1518  42.350  3.5815  62.252  2.5406 63.620  2.8268 -0.000000      0.000000  
1 1 1 29 7  1  o 27.349  2.2613 8.4767  1.1865  7.2556  1.8621  9.3113  1.5395  25.210  3.6933 29.489  2.6103 -4.279156      4.522644  
1 1 1 29 7  2  o 13.924  3.5157 2.4872  1.2380  2.7396  1.5425  2.0303  2.0753  14.655  4.6746 13.193  5.2525 1.461444       7.031383  
1 1 1 29 8  0  o 67.581  1.8979 47.651  2.5458  47.165  3.7615  48.062  3.4582  67.126  2.8124 68.035  2.5493 -0.000000      0.000000  
1 1 1 29 8  1  o 18.540  3.1233 4.2766  1.1431  4.5792  1.6192  3.9759  1.6139  19.311  4.3036 17.770  4.5274 1.541845       6.246512  
1 1 1 30 1  0  o 59.435  1.8678 36.773  2.2071  36.108  3.0237  37.532  3.2290  58.915  2.5767 59.954  2.7047 -0.000000      0.000000  
1 1 1 30 1  1  o 17.919  3.6978 4.3462  1.4109  4.5975  1.8796  4.0219  2.1353  18.793  4.9368 17.044  5.5065 1.748383       7.395513  
1 1 1 30 2  0  o 38.238  2.3406 15.834  1.7525  16.573  2.3926  14.978  2.5742  39.417  3.0717 37.059  3.5325 -0.000000      0.000000  
1 1 1 30 2  1  o 10.529  3.3914 -0.1679 1.4959  -0.5240 1.8474  0.5103  2.5492  9.3458  4.2945 11.712  5.2502 -2.365852      6.782841  
1 1 1 30 3  0  o 8.1119  3.9218 -0.4550 1.9042  -0.2482 2.7109  -0.6564 2.6752  8.3099  5.6454 7.9139  5.4454 -0.000000      0.000000  
1 1 1 30 3  1  o 10.757  3.4145 0.2454  1.4752  0.3263  1.8258  0.0933  2.5035  10.305  4.5447 11.209  5.0971 -0.9041433     6.828984  
1 1 1 30 4  0  o 10.380  4.2287 1.5789  1.5349  0.0435  2.1810  3.0856  2.1605  7.8431  5.2433 12.917  6.6359 -0.000000      0.000000  
# 
#END OF REFLECTIONS
