59
1-    S0
  Ru        0.000000    0.000000   -1.379501
  N         1.043835    1.044128   -2.855490
  C         2.264547    0.541126   -3.176465
  C         0.606795    2.149652   -3.479124
  C         3.062227    1.159790   -4.133934
  C         2.661284   -0.669677   -2.441216
  C         1.356410    2.807492   -4.437730
  H        -0.368617    2.510301   -3.190831
  C         2.606808    2.303187   -4.770511
  H         4.032242    0.755792   -4.378757
  N         1.762040   -1.117062   -1.526242
  C         3.863400   -1.338577   -2.647500
  H         0.960026    3.696488   -4.906763
  H         3.220646    2.792318   -5.513672
  C         2.048700   -2.216359   -0.811186
  H         4.568915   -0.977389   -3.379202
  C         4.150138   -2.475857   -1.909859
  H         1.304589   -2.532678   -0.096310
  C         3.226567   -2.922982   -0.973973
  H         5.080591   -3.003793   -2.064618
  H         3.406999   -3.804120   -0.375452
  N        -1.043835   -1.044128   -2.855490
  C        -0.606795   -2.149652   -3.479124
  C        -2.264547   -0.541126   -3.176465
  C        -1.356410   -2.807492   -4.437730
  H         0.368617   -2.510301   -3.190831
  C        -3.062227   -1.159790   -4.133934
  C        -2.661284    0.669677   -2.441216
  H        -0.960026   -3.696488   -4.906763
  C        -2.606808   -2.303187   -4.770511
  H        -4.032242   -0.755792   -4.378757
  C        -3.863400    1.338577   -2.647500
  N        -1.762040    1.117062   -1.526242
  H        -3.220646   -2.792318   -5.513672
  C        -4.150138    2.475857   -1.909859
  H        -4.568915    0.977389   -3.379202
  C        -2.048700    2.216359   -0.811186
  H        -5.080591    3.003793   -2.064618
  C        -3.226567    2.922982   -0.973973
  H        -1.304589    2.532678   -0.096310
  H        -3.406999    3.804120   -0.375452
  N        -0.812602   -1.037636    0.240330
  C        -1.648869   -2.088658    0.190070
  C        -0.461006   -0.579991    1.464931
  H        -1.923911   -2.445961   -0.790768
  C        -2.124873   -2.675257    1.344474
  C         0.461006    0.579991    1.464931
  N        -0.877224   -1.091108    2.613666
  C        -1.706557   -2.134025    2.553921
  H        -2.796424   -3.519639    1.302387
  N         0.877224    1.091108    2.613666
  N         0.812602    1.037636    0.240330
  H        -2.042742   -2.544662    3.497111
  C         1.706557    2.134025    2.553921
  C         1.648869    2.088658    0.190070
  H         2.042742    2.544662    3.497111
  C         2.124873    2.675257    1.344474
  H         1.923911    2.445961   -0.790768
  H         2.796424    3.519639    1.302387
59
1-   S1
  Ru        0.000000    0.000000   -1.431528
  N         1.043668    1.010944   -2.922458
  C         2.299080    0.551545   -3.165243
  C         0.579148    2.078340   -3.588211
  C         3.118197    1.192423   -4.084600
  C         2.695819   -0.635508   -2.398038
  C         1.353653    2.756919   -4.510151
  H        -0.427923    2.390944   -3.359546
  C         2.643459    2.306926   -4.758121
  H         4.116228    0.829456   -4.270653
  N         1.774090   -1.092507   -1.511087
  C         3.920743   -1.274712   -2.537180
  H         0.946372    3.619561   -5.015626
  H         3.275564    2.816893   -5.470543
  C         2.049330   -2.164631   -0.753945
  H         4.647938   -0.909494   -3.244575
  C         4.200770   -2.386882   -1.759365
  H         1.281849   -2.479348   -0.064485
  C         3.251967   -2.840456   -0.853586
  H         5.150168   -2.892608   -1.861403
  H         3.431236   -3.703363   -0.230011
  N        -1.043668   -1.010944   -2.922458
  C        -0.579148   -2.078340   -3.588211
  C        -2.299080   -0.551545   -3.165243
  C        -1.353653   -2.756919   -4.510151
  H         0.427923   -2.390944   -3.359546
  C        -3.118197   -1.192423   -4.084600
  C        -2.695819    0.635508   -2.398038
  H        -0.946372   -3.619561   -5.015626
  C        -2.643459   -2.306926   -4.758121
  H        -4.116228   -0.829456   -4.270653
  C        -3.920743    1.274712   -2.537180
  N        -1.774090    1.092507   -1.511087
  H        -3.275564   -2.816893   -5.470543
  C        -4.200770    2.386882   -1.759365
  H        -4.647938    0.909494   -3.244575
  C        -2.049330    2.164631   -0.753945
  H        -5.150168    2.892608   -1.861403
  C        -3.251967    2.840456   -0.853586
  H        -1.281849    2.479348   -0.064485
  H        -3.431236    3.703363   -0.230011
  N        -0.854172   -1.021766    0.164364
  C        -1.750029   -2.012801    0.110552
  C        -0.459009   -0.542405    1.407316
  H        -2.044789   -2.349965   -0.873780
  C        -2.259880   -2.584954    1.255213
  C         0.459009    0.542405    1.407316
  N        -0.932573   -1.071702    2.563707
  C        -1.797676   -2.061011    2.478595
  H        -2.974215   -3.392744    1.209793
  N         0.932573    1.071702    2.563707
  N         0.854172    1.021766    0.164364
  H        -2.157976   -2.471219    3.416368
  C         1.797676    2.061011    2.478595
  C         1.750029    2.012801    0.110552
  H         2.157976    2.471219    3.416368
  C         2.259880    2.584954    1.255213
  H         2.044789    2.349965   -0.873780
  H         2.974215    3.392744    1.209793
59
1-   T1
  Ru        0.000000    0.000000   -1.402905
  N         1.037552    1.013472   -2.907202
  C         2.282317    0.541035   -3.172612
  C         0.568305    2.076524   -3.575498
  C         3.085598    1.161520   -4.120536
  C         2.687093   -0.640449   -2.398694
  C         1.325994    2.734744   -4.526682
  H        -0.429972    2.402674   -3.327645
  C         2.605019    2.269873   -4.799612
  H         4.075822    0.786963   -4.324694
  N         1.777698   -1.087764   -1.493844
  C         3.907974   -1.284638   -2.548874
  H         0.913320    3.593003   -5.035447
  H         3.223728    2.762976   -5.535418
  C         2.060684   -2.154803   -0.731559
  H         4.626480   -0.927703   -3.269294
  C         4.195610   -2.392023   -1.766447
  H         1.302132   -2.461125   -0.028818
  C         3.258759   -2.836055   -0.843938
  H         5.142415   -2.900763   -1.877472
  H         3.444432   -3.694610   -0.216248
  N        -1.037552   -1.013472   -2.907202
  C        -0.568305   -2.076524   -3.575498
  C        -2.282317   -0.541035   -3.172612
  C        -1.325994   -2.734744   -4.526682
  H         0.429972   -2.402674   -3.327645
  C        -3.085598   -1.161520   -4.120536
  C        -2.687093    0.640449   -2.398694
  H        -0.913320   -3.593003   -5.035447
  C        -2.605019   -2.269873   -4.799612
  H        -4.075822   -0.786963   -4.324694
  C        -3.907974    1.284638   -2.548874
  N        -1.777698    1.087764   -1.493844
  H        -3.223728   -2.762976   -5.535418
  C        -4.195610    2.392023   -1.766447
  H        -4.626480    0.927703   -3.269294
  C        -2.060684    2.154803   -0.731559
  H        -5.142415    2.900763   -1.877472
  C        -3.258759    2.836055   -0.843938
  H        -1.302132    2.461125   -0.028818
  H        -3.444432    3.694610   -0.216248
  N        -0.840739   -1.025091    0.178047
  C        -1.744971   -2.014486    0.123695
  C        -0.452093   -0.545210    1.427895
  H        -2.038793   -2.349838   -0.861448
  C        -2.256407   -2.582980    1.264654
  C         0.452093    0.545210    1.427895
  N        -0.925009   -1.079864    2.583124
  C        -1.791146   -2.064312    2.494778
  H        -2.973092   -3.388617    1.219129
  N         0.925009    1.079864    2.583124
  N         0.840739    1.025091    0.178047
  H        -2.151704   -2.480590    3.429649
  C         1.791146    2.064312    2.494778
  C         1.744971    2.014486    0.123695
  H         2.151704    2.480590    3.429649
  C         2.256407    2.582980    1.264654
  H         2.038793    2.349838   -0.861448
  H         2.973092    3.388617    1.219129
68
1-Ca   S0
 Ru        1.427901   -0.011642   -0.023250
 N         2.871746    0.861057   -1.247189
 C         3.187672    2.150088   -0.951764
 C         3.459484    0.265681   -2.297145
 C         4.095784    2.858313   -1.731767
 C         2.500986    2.715697    0.220123
 C         4.372334    0.919872   -3.104914
 H         3.178475   -0.758692   -2.488107
 C         4.693153    2.240203   -2.818750
 H         4.332917    3.884152   -1.495749
 N         1.621909    1.883576    0.836797
 C         2.717942    4.004324    0.697454
 H         4.814952    0.397280   -3.940645
 H         5.397706    2.783228   -3.432998
 C         0.954117    2.319083    1.916458
 H         3.421448    4.656912    0.204653
 C         2.025911    4.447193    1.813347
 H         0.268193    1.621807    2.372951
 C         1.127430    3.589866    2.434519
 H         2.188211    5.446593    2.192186
 H         0.566391    3.891179    3.307093
 N         2.890997   -0.942889    1.135623
 C         3.555940   -0.370810    2.151876
 C         3.136048   -2.245277    0.831613
 C         4.480291   -1.061165    2.915679
 H         3.329288    0.665113    2.352156
 C         4.052757   -2.989127    1.567181
 C         2.367215   -2.785828   -0.300348
 H         4.985973   -0.555774    3.725789
 C         4.730558   -2.394459    2.619324
 H         4.234215   -4.024657    1.323824
 C         2.494040   -4.089301   -0.769521
 N         1.503491   -1.916219   -0.885883
 H         5.442341   -2.965361    3.198850
 C         1.726882   -4.508376   -1.844674
 H         3.184973   -4.772216   -0.300842
 C         0.764111   -2.328093   -1.927658
 H         1.817403   -5.519863   -2.215343
 C         0.845942   -3.612261   -2.435525
 H         0.094491   -1.601089   -2.361243
 H         0.228304   -3.894146   -3.275700
 N        -0.179536   -0.661649    1.147190
 C        -0.138075   -1.360197    2.296923
 C        -1.395715   -0.354586    0.657258
 H         0.840046   -1.600995    2.684047
 C        -1.295939   -1.741031    2.943468
 C        -1.407424    0.410581   -0.602735
 N        -2.550147   -0.685780    1.224591
 C        -2.504969   -1.379486    2.365906
 H        -1.257603   -2.298875    3.866212
 N        -2.571763    0.771567   -1.130443
 N        -0.201145    0.690013   -1.132028
 H        -3.456143   -1.634100    2.811471
 C        -2.548174    1.460861   -2.274977
 C        -0.181012    1.385230   -2.284419
 H        -3.507117    1.744528   -2.685133
 C        -1.350205    1.789620   -2.895088
 H         0.789355    1.603775   -2.702904
 H        -1.329280    2.343428   -3.820733
 Ca       -4.684790    0.125903    0.116232
 Cl       -4.781796    2.411889    1.504627
 Cl       -5.114200   -2.138294   -1.232115
 O        -5.700220   -0.834831    2.049534
 H        -6.072089   -0.218787    2.699333
 H        -6.324232   -1.574793    2.008669
 O        -5.762911    1.281381   -1.671731
 H        -6.313763    0.794257   -2.303625
 H        -6.243020    2.104042   -1.492080
68
1-Ca   S1
  Ru        1.460022    0.012228    0.001490
  N         2.929028    0.843463   -1.201397
  C         3.217390    2.148022   -0.949016
  C         3.541663    0.200713   -2.207261
  C         4.127150    2.832463   -1.743008
  C         2.513372    2.738732    0.195782
  C         4.453840    0.835808   -3.028482
  H         3.279025   -0.835720   -2.351186
  C         4.745414    2.172583   -2.793946
  H         4.349358    3.869066   -1.546406
  N         1.633797    1.917035    0.825996
  C         2.705020    4.040641    0.638966
  H         4.918295    0.286157   -3.833165
  H         5.450905    2.698495   -3.420587
  C         0.935435    2.365221    1.879417
  H         3.405793    4.688750    0.137500
  C         1.989641    4.499384    1.733685
  H         0.249992    1.670071    2.337959
  C         1.091318    3.650573    2.365424
  H         2.132991    5.509936    2.088014
  H         0.515569    3.969977    3.221163
  N         2.944078   -0.934086    1.097533
  C         3.675500   -0.345461    2.056179
  C         3.121711   -2.252898    0.817790
  C         4.603043   -1.049803    2.800139
  H         3.496653    0.704936    2.225359
  C         4.041803   -3.005946    1.534207
  C         2.293915   -2.783997   -0.271880
  H         5.164926   -0.541664    3.569072
  C         4.784595   -2.400647    2.535394
  H         4.177177   -4.052741    1.314679
  C         2.356890   -4.094294   -0.727689
  N         1.432412   -1.897574   -0.835303
  H         5.500369   -2.979413    3.100704
  C         1.530079   -4.494676   -1.765392
  H         3.043995   -4.794139   -0.279678
  C         0.627986   -2.288817   -1.834372
  H         1.572259   -5.511412   -2.128272
  C         0.651605   -3.579838   -2.328820
  H        -0.037043   -1.543669   -2.241519
  H        -0.008785   -3.852441   -3.138264
  N        -0.129750   -0.649505    1.188834
  C        -0.090948   -1.391110    2.295032
  C        -1.358535   -0.287315    0.674153
  H         0.887828   -1.667385    2.662108
  C        -1.248220   -1.779171    2.947606
  C        -1.369649    0.471246   -0.519181
  N        -2.528756   -0.649178    1.272515
  C        -2.460363   -1.371036    2.379867
  H        -1.211018   -2.370516    3.849086
  N        -2.549680    0.868322   -1.073496
  N        -0.150838    0.785797   -1.086111
  H        -3.408135   -1.638563    2.831769
  C        -2.500457    1.590620   -2.181872
  C        -0.130304    1.528825   -2.191490
  H        -3.455879    1.882363   -2.600796
  C        -1.298486    1.963109   -2.793799
  H         0.841619    1.764922   -2.602147
  H        -1.276877    2.554864   -3.695689
  Ca       -4.613811    0.083605    0.101212
  Cl       -5.001390    2.319800    1.519094
  Cl       -4.890721   -2.159810   -1.324679
  O        -5.771921   -1.022338    1.896426
  H        -6.293621   -0.473806    2.501822
  H        -6.317217   -1.805322    1.727045
  O        -5.790281    1.167475   -1.693935
  H        -6.300115    0.622671   -2.312531
  H        -6.352607    1.934061   -1.505720
68
1-Ca    T1
  Ru        1.441577    0.019717    0.000519
  N         2.921056    0.847009   -1.205579
  C         3.229541    2.142837   -0.938463
  C         3.529853    0.205657   -2.213298
  C         4.159317    2.819759   -1.716040
  C         2.523776    2.736211    0.204382
  C         4.460699    0.832780   -3.020278
  H         3.249863   -0.824135   -2.371770
  C         4.775601    2.160763   -2.768343
  H         4.398151    3.849977   -1.505645
  N         1.631185    1.922003    0.826605
  C         2.722903    4.035392    0.651500
  H         4.921606    0.283349   -3.827178
  H         5.496538    2.680531   -3.382531
  C         0.930296    2.374146    1.877321
  H         3.431660    4.678977    0.155541
  C         2.005581    4.497916    1.743419
  H         0.234494    1.684716    2.328535
  C         1.096284    3.655869    2.368503
  H         2.156523    5.506276    2.100898
  H         0.518649    3.978540    3.221608
  N         2.936376   -0.931071    1.093531
  C         3.665248   -0.346110    2.054970
  C         3.123501   -2.244849    0.802158
  C         4.600945   -1.049431    2.790464
  H         3.478320    0.701067    2.235764
  C         4.053401   -2.997035    1.507135
  C         2.289844   -2.775302   -0.284229
  H         5.160077   -0.543310    3.562850
  C         4.793750   -2.395656    2.512679
  H         4.196924   -4.040520    1.276614
  C         2.355158   -4.083529   -0.745312
  N         1.416021   -1.892497   -0.834700
  H         5.516071   -2.973670    3.070615
  C         1.520117   -4.485568   -1.775704
  H         3.050843   -4.780860   -0.306728
  C         0.602334   -2.285729   -1.826147
  H         1.565040   -5.500746   -2.142580
  C         0.629688   -3.574560   -2.326140
  H        -0.072535   -1.543786   -2.222841
  H        -0.037509   -3.848460   -3.129437
  N        -0.132830   -0.628974    1.191848
  C        -0.092108   -1.371324    2.302725
  C        -1.368651   -0.277279    0.677518
  H         0.888107   -1.641873    2.670265
  C        -1.243929   -1.761177    2.954139
  C        -1.381026    0.467811   -0.519627
  N        -2.536460   -0.641122    1.280716
  C        -2.463882   -1.357811    2.386979
  H        -1.204751   -2.350006    3.857080
  N        -2.559919    0.859661   -1.081658
  N        -0.155584    0.780294   -1.084129
  H        -3.408758   -1.627693    2.843144
  C        -2.508860    1.580488   -2.186148
  C        -0.135900    1.529535   -2.191618
  H        -3.462421    1.868786   -2.611464
  C        -1.299710    1.959904   -2.793200
  H         0.836562    1.768059   -2.599372
  H        -1.278612    2.553208   -3.693821
  Ca       -4.627078    0.074719    0.100874
  Cl       -5.017872    2.327061    1.488974
  Cl       -4.898731   -2.194548   -1.285732
  O        -5.762833   -1.022070    1.914754
  H        -6.289197   -0.477767    2.519853
  H        -6.298901   -1.812520    1.750297
  O        -5.786437    1.127106   -1.723302
  H        -6.283102    0.566412   -2.338482
  H        -6.357831    1.892093   -1.557350
68
1-Mn    S0
 Ru        1.341642    0.000647    0.001115
 N         2.798551   -0.905767    1.185221
 C         3.087203   -2.196929    0.872546
 C         3.424925   -0.326810    2.221766
 C         4.009669   -2.922706    1.618858
 C         2.356509   -2.745699   -0.280139
 C         4.352860   -0.999250    2.997009
 H         3.164073    0.699696    2.428790
 C         4.648846   -2.320627    2.690743
 H         4.225875   -3.949465    1.367519
 N         1.475100   -1.895925   -0.868334
 C         2.535293   -4.036217   -0.766859
 H         4.826549   -0.489287    3.823228
 H         5.365768   -2.876676    3.278086
 C         0.766266   -2.317105   -1.927369
 H         3.240907   -4.702891   -0.296407
 C         1.802789   -4.463266   -1.862847
 H         0.078891   -1.607441   -2.361713
 C         0.901197   -3.588947   -2.454026
 H         1.935346   -5.464453   -2.248442
 H         0.308304   -3.877346   -3.309852
 N         2.793472    0.906191   -1.188676
 C         3.415197    0.326910   -2.227734
 C         3.081787    2.197864   -0.878177
 C         4.338577    0.999624   -3.008015
 H         3.154542   -0.700046   -2.432597
 C         3.999114    2.923958   -1.630264
 C         2.356260    2.746752    0.277756
 H         4.808381    0.489488   -3.836381
 C         4.633811    2.321580   -2.704505
 H         4.214863    3.951361   -1.381377
 C         2.536422    4.037667    0.762808
 N         1.478181    1.896809    0.870646
 H         5.346646    2.878350   -3.296407
 C         1.806615    4.465854    1.860145
 H         3.240621    4.703956    0.289822
 C         0.773319    2.318381    1.932066
 H         1.939477    5.467638    2.243858
 C         0.908100    3.591373    2.455838
 H         0.088995    1.608097    2.370111
 H         0.317701    3.880609    3.313009
 N        -0.277748    0.675414   -1.142259
 C        -0.260578    1.362779   -2.299336
 C        -1.483684    0.373175   -0.629324
 H         0.709162    1.603806   -2.706967
 C        -1.432899    1.731227   -2.929044
 C        -1.482650   -0.373588    0.636597
 N        -2.647998    0.694753   -1.178270
 C        -2.631741    1.372920   -2.328431
 H        -1.412786    2.277864   -3.859033
 N        -2.646069   -0.696352    1.186680
 N        -0.275654   -0.672257    1.149511
 H        -3.593309    1.619821   -2.754315
 C        -2.627732   -1.369753    2.339701
 C        -0.256420   -1.354002    2.309824
 H        -3.588586   -1.618344    2.766170
 C        -1.427739   -1.721201    2.942208
 H         0.714143   -1.590964    2.717922
 H        -1.405963   -2.262865    3.874957
 Mn       -4.503321   -0.004839    0.002491
 Cl       -4.817444   -2.109195   -1.263387
 Cl       -4.831126    2.097753    1.267056
 O        -5.739118   -0.983282    1.601497
 H        -6.328371   -0.379384    2.078578
 H        -6.298581   -1.705213    1.275348
 O        -5.738806    0.966985   -1.600065
 H        -6.319523    0.358612   -2.082121
 H        -6.306684    1.683111   -1.276169
68
1-Mn   T1
  Ru        1.354784   -0.095750   -0.054775
  N         2.832886   -0.919495    1.149143
  C         3.153553   -2.210235    0.871098
  C         3.424949   -0.285137    2.171023
  C         4.078417   -2.889903    1.652201
  C         2.459820   -2.796920   -0.282026
  C         4.349480   -0.915627    2.982652
  H         3.136103    0.741096    2.336893
  C         4.676485   -2.238730    2.719665
  H         4.325516   -3.916448    1.433957
  N         1.553321   -1.987942   -0.891756
  C         2.682438   -4.084124   -0.751480
  H         4.796217   -0.372799    3.801970
  H         5.392284   -2.760506    3.338021
  C         0.859238   -2.434492   -1.949334
  H         3.404090   -4.722663   -0.267717
  C         1.972525   -4.540593   -1.850775
  H         0.150306   -1.749668   -2.387332
  C         1.047096   -3.705227   -2.460782
  H         2.142014   -5.539361   -2.226331
  H         0.474357   -4.024579   -3.318313
  N         2.837931    0.861353   -1.155936
  C         3.569815    0.275219   -2.115104
  C         3.015486    2.178785   -0.874500
  C         4.499114    0.980240   -2.856778
  H         3.391284   -0.774336   -2.288767
  C         3.938868    2.932469   -1.586009
  C         2.180673    2.710856    0.209975
  H         5.060403    0.472956   -3.626801
  C         4.683268    2.329362   -2.587835
  H         4.075885    3.978240   -1.362428
  C         2.229895    4.026308    0.652595
  N         1.322482    1.823200    0.775459
  H         5.400188    2.908892   -3.151025
  C         1.393344    4.431376    1.680181
  H         2.913228    4.727170    0.200391
  C         0.508766    2.218813    1.765751
  H         1.424681    5.452281    2.032277
  C         0.518754    3.515011    2.246963
  H        -0.152306    1.473040    2.178153
  H        -0.148904    3.790202    3.049585
  N        -0.236197    0.571225   -1.231857
  C        -0.222149    1.311603   -2.343683
  C        -1.457010    0.269310   -0.663452
  H         0.748490    1.544228   -2.759689
  C        -1.390671    1.748482   -2.937437
  C        -1.455818   -0.481046    0.526838
  N        -2.636311    0.691530   -1.198195
  C        -2.597030    1.407114   -2.306375
  H        -1.371876    2.334852   -3.842708
  N        -2.634212   -0.812612    1.123348
  N        -0.231259   -0.853607    1.050844
  H        -3.552486    1.727906   -2.701041
  C        -2.593865   -1.552249    2.214427
  C        -0.218895   -1.624016    2.144716
  H        -3.548600   -1.784282    2.668656
  C        -1.386650   -2.009395    2.770282
  H         0.751058   -1.912774    2.524845
  H        -1.369163   -2.618484    3.660283
  Mn       -4.412954    0.159221    0.105945
  Cl       -5.212423   -1.820313   -1.155102
  Cl       -4.332772    2.253193    1.445836
  O        -5.713709   -0.625514    1.799910
  H        -6.124281    0.091530    2.307774
  H        -6.443413   -1.186352    1.494582
  O        -5.725590    1.356910   -1.316032
  H        -6.448545    0.835895   -1.698370
  H        -6.144985    2.118247   -0.885857
68
1-Fe  S0
 Ru        1.329323   -0.000223    0.000120
 N         2.775342   -0.866055    1.220171
 C         3.058336   -2.170646    0.961486
 C         3.409932   -0.243816    2.226173
 C         3.986337   -2.864729    1.731037
 C         2.317166   -2.766928   -0.159790
 C         4.341803   -0.884296    3.023499
 H         3.152450    0.791547    2.388571
 C         4.633843   -2.218369    2.771755
 H         4.201854   -3.900856    1.521167
 N         1.449864   -1.933392   -0.790954
 C         2.465614   -4.087061   -0.572315
 H         4.822827   -0.339937    3.823200
 H         5.354637   -2.750265    3.376801
 C         0.727907   -2.398061   -1.822641
 H         3.157465   -4.741803   -0.065829
 C         1.717429   -4.559883   -1.638742
 H         0.054124   -1.698857   -2.294108
 C         0.831690   -3.700927   -2.275500
 H         1.825227   -5.584386   -1.966333
 H         0.227379   -4.025167   -3.110250
 N         2.776229    0.864990   -1.219487
 C         3.412730    0.242274   -2.223930
 C         3.058239    2.169871   -0.961583
 C         4.345535    0.882494   -3.020274
 H         3.155955   -0.793289   -2.385966
 C         3.986888    2.863944   -1.730380
 C         2.315497    2.766789    0.158209
 H         4.828131    0.337688   -3.818641
 C         4.636442    2.216887   -2.769431
 H         4.201383    3.900583   -1.521001
 C         2.462132    4.087871    0.568106
 N         1.449293    1.933199    0.790685
 H         5.357794    2.748598   -3.373897
 C         1.713462    4.561682    1.633718
 H         3.152782    4.742726    0.060267
 C         0.727487    2.398372    1.822226
 H         1.819151    5.587196    1.958929
 C         0.829968    3.702163    2.272929
 H         0.054579    1.699095    2.294819
 H         0.225841    4.026948    3.107571
 N        -0.288885    0.646802   -1.186157
 C        -0.316754    1.300119   -2.360771
 C        -1.471893    0.350074   -0.633580
 H         0.634753    1.541304   -2.809309
 C        -1.521376    1.637639   -2.953959
 C        -1.471813   -0.349894    0.634449
 N        -2.671256    0.636944   -1.142569
 C        -2.700730    1.287335   -2.313188
 H        -1.540933    2.161985   -3.896576
 N        -2.671119   -0.636177    1.144016
 N        -0.288682   -0.646931    1.186574
 H        -3.676295    1.513258   -2.714285
 C        -2.700363   -1.285581    2.315208
 C        -0.316343   -1.299733    2.361459
 H        -3.675880   -1.511099    2.716780
 C        -1.520854   -1.636103    2.955579
 H         0.635319   -1.541294    2.809519
 H        -1.540155   -2.160266    3.898241
 Fe       -4.136324    0.000067    0.000434
 Cl       -4.290315   -2.054018   -1.147886
 Cl       -4.291162    2.054125    1.148672
 O        -5.541554   -0.726062    1.294332
 H        -6.128847   -0.036611    1.642433
 H        -6.111917   -1.398509    0.889495
 O        -5.540531    0.726208   -1.294494
 H        -6.125875    0.036255   -1.644498
 H        -6.112863    1.397126   -0.889671
68
1-Fe   T1
  Ru        1.344104   -0.039069   -0.014567
  N         2.783727   -0.882300    1.225791
  C         3.081650   -2.185424    0.976885
  C         3.385230   -0.254592    2.248306
  C         3.987781   -2.873968    1.776156
  C         2.378051   -2.786764   -0.166367
  C         4.295713   -0.889186    3.074435
  H         3.117840    0.779642    2.401418
  C         4.599976   -2.222647    2.835214
  H         4.212854   -3.909876    1.576070
  N         1.509184   -1.965291   -0.810652
  C         2.567331   -4.097733   -0.590361
  H         4.749888   -0.340866    3.886992
  H         5.303262   -2.750413    3.463839
  C         0.823928   -2.432748   -1.865449
  H         3.261746   -4.742478   -0.074890
  C         1.859278   -4.573300   -1.682594
  H         0.145734   -1.743111   -2.344478
  C         0.970998   -3.726589   -2.332074
  H         2.000409   -5.590229   -2.020710
  H         0.397425   -4.053593   -3.187155
  N         2.782019    0.850170   -1.225868
  C         3.439679    0.238011   -2.223283
  C         3.019807    2.166628   -0.982482
  C         4.349553    0.900948   -3.027602
  H         3.218669   -0.807356   -2.374716
  C         3.922069    2.883395   -1.761030
  C         2.263572    2.749583    0.136500
  H         4.850378    0.363597   -3.819953
  C         4.592617    2.247568   -2.793509
  H         4.099707    3.929242   -1.564639
  C         2.376873    4.075840    0.540469
  N         1.425383    1.895736    0.778653
  H         5.294494    2.796895   -3.404918
  C         1.625020    4.532995    1.610810
  H         3.045072    4.747233    0.024308
  C         0.701874    2.344141    1.816378
  H         1.705426    5.562196    1.931244
  C         0.772838    3.651426    2.262466
  H         0.054099    1.628023    2.298654
  H         0.168876    3.962041    3.102569
  N        -0.272861    0.597905   -1.208814
  C        -0.301635    1.241481   -2.388900
  C        -1.455498    0.323715   -0.645977
  H         0.649914    1.465494   -2.846029
  C        -1.503862    1.592328   -2.978948
  C        -1.458039   -0.375922    0.619820
  N        -2.652113    0.632362   -1.147877
  C        -2.683443    1.271638   -2.324347
  H        -1.520870    2.106622   -3.926884
  N        -2.656697   -0.638492    1.142204
  N        -0.277247   -0.700408    1.159816
  H        -3.659122    1.513361   -2.716017
  C        -2.693019   -1.296303    2.308163
  C        -0.311177   -1.365480    2.327900
  H        -3.670293   -1.497399    2.718221
  C        -1.516116   -1.682182    2.931643
  H         0.638505   -1.631028    2.766223
  H        -1.537323   -2.213029    3.870372
  Fe       -4.145580    0.064769    0.032240
  Cl       -4.586658   -2.140295   -1.160834
  Cl       -4.261422    2.299333    1.253408
  O        -5.557771   -0.566712    1.384349
  H        -6.099247    0.162978    1.726796
  H        -6.170582   -1.216214    1.002575
  O        -5.554229    0.855027   -1.235575
  H        -6.194694    0.192479   -1.541626
  H        -6.065636    1.569125   -0.821129
68
1-Co S0
 Ru        1.331563   -0.001726    0.000329
 N         2.787137   -0.864606    1.213769
 C         3.080334   -2.164522    0.944318
 C         3.414508   -0.245970    2.226392
 C         4.014136   -2.857116    1.707549
 C         2.344387   -2.757308   -0.182974
 C         4.350155   -0.885668    3.019515
 H         3.148553    0.785811    2.397741
 C         4.654470   -2.214443    2.755347
 H         4.238498   -3.889678    1.488599
 N         1.468198   -1.926934   -0.805966
 C         2.510553   -4.069998   -0.611831
 H         4.824949   -0.344686    3.825175
 H         5.379626   -2.745054    3.356264
 C         0.755607   -2.386894   -1.846143
 H         3.209260   -4.722592   -0.111841
 C         1.771765   -4.538280   -1.686625
 H         0.074083   -1.690309   -2.310203
 C         0.878173   -3.681995   -2.316104
 H         1.893790   -5.556951   -2.026943
 H         0.281367   -4.002570   -3.157633
 N         2.784516    0.871170   -1.208513
 C         3.422486    0.257017   -2.217253
 C         3.064072    2.174628   -0.940995
 C         4.354481    0.904760   -3.008434
 H         3.168065   -0.777791   -2.387816
 C         3.993385    2.875246   -1.702417
 C         2.318834    2.762928    0.182541
 H         4.837634    0.366751   -3.811190
 C         4.643734    2.237362   -2.746573
 H         4.206082    3.910426   -1.485331
 C         2.468786    4.079134    0.606310
 N         1.450190    1.925355    0.806135
 H         5.364993    2.774315   -3.346320
 C         1.721282    4.543601    1.676835
 H         3.161509    4.737452    0.105766
 C         0.728656    2.381723    1.841834
 H         1.830770    5.565006    2.013288
 C         0.835060    3.680120    2.306749
 H         0.053835    1.679456    2.307038
 H         0.231953    3.997734    3.144923
 N        -0.286309    0.645814   -1.170997
 C        -0.285942    1.312607   -2.339870
 C        -1.483657    0.355095   -0.638405
 H         0.677524    1.545907   -2.766345
 C        -1.469739    1.671890   -2.955631
 C        -1.483757   -0.367684    0.633378
 N        -2.657444    0.666248   -1.173478
 C        -2.661863    1.325874   -2.334369
 H        -1.464403    2.204962   -3.893484
 N        -2.657864   -0.680264    1.167483
 N        -0.286297   -0.657273    1.166511
 H        -3.629040    1.566869   -2.749319
 C        -2.661905   -1.339611    2.328648
 C        -0.286014   -1.323954    2.335514
 H        -3.628851   -1.581379    2.743534
 C        -1.469877   -1.684230    2.950600
 H         0.677444   -1.556268    2.762672
 H        -1.464600   -2.216804    3.888753
 Co       -4.331883   -0.006674   -0.001007
 Cl       -4.529855   -2.134118   -1.248146
 Cl       -4.521787    2.120326    1.246844
 O        -5.646513   -0.828497    1.391809
 H        -6.221453   -0.197820    1.852429
 H        -6.208084   -1.544840    1.056808
 O        -5.654397    0.813735   -1.384572
 H        -6.231109    0.180829   -1.840105
 H        -6.216343    1.527290   -1.043929
68
1-Co  T1
  Ru        1.338277    0.081920    0.023770
  N         2.791980   -0.827545    1.208524
  C         3.015142   -2.144067    0.952821
  C         3.475884   -0.226363    2.194821
  C         3.928616   -2.872160    1.707835
  C         2.230339   -2.716439   -0.151748
  C         4.397927   -0.900219    2.975925
  H         3.267032    0.819799    2.357103
  C         4.625623   -2.247466    2.729563
  H         4.095300   -3.917858    1.501282
  N         1.391192   -1.852258   -0.779057
  C         2.317149   -4.045192   -0.554884
  H         4.919647   -0.370946    3.760154
  H         5.335721   -2.805762    3.323147
  C         0.641957   -2.293483   -1.801557
  H         2.985239   -4.725189   -0.050133
  C         1.537720   -4.494684   -1.608545
  H        -0.005896   -1.570734   -2.273578
  C         0.685729   -3.602528   -2.245721
  H         1.596684   -5.525786   -1.927313
  H         0.060288   -3.906415   -3.072484
  N         2.785761    0.916124   -1.217628
  C         3.363692    0.293948   -2.257082
  C         3.122759    2.204280   -0.942578
  C         4.289658    0.919266   -3.073200
  H         3.064930   -0.728388   -2.431318
  C         4.046365    2.883157   -1.730125
  C         2.440907    2.800658    0.216163
  H         4.724166    0.376097   -3.899939
  C         4.635185    2.237262   -2.805612
  H         4.302264    3.907700   -1.508859
  C         2.677623    4.092050    0.675096
  N         1.544208    1.993450    0.840514
  H         5.352013    2.757460   -3.425268
  C         1.989031    4.562588    1.781953
  H         3.394771    4.724917    0.176161
  C         0.876776    2.456589    1.908642
  H         2.167571    5.563996    2.147568
  C         1.071195    3.731122    2.409937
  H         0.173609    1.779226    2.368759
  H         0.510449    4.055602    3.274522
  N        -0.285152    0.746633   -1.123901
  C        -0.284784    1.425725   -2.285814
  C        -1.483400    0.406995   -0.618751
  H         0.678343    1.700234   -2.688031
  C        -1.466212    1.741624   -2.929623
  C        -1.476848   -0.310290    0.660231
  N        -2.654004    0.670071   -1.186107
  C        -2.656760    1.335971   -2.342698
  H        -1.458595    2.281567   -3.863647
  N        -2.642196   -0.665540    1.186741
  N        -0.274604   -0.548848    1.210445
  H        -3.622961    1.531111   -2.784359
  C        -2.634167   -1.303917    2.358873
  C        -0.263003   -1.190092    2.393524
  H        -3.596511   -1.584626    2.761204
  C        -1.438312   -1.583064    3.005493
  H         0.704036   -1.379714    2.833680
  H        -1.421839   -2.095531    3.954656
  Co       -4.300488   -0.152486   -0.078092
  Cl       -4.189394   -2.240819   -1.261099
  Cl       -4.767800    1.903420    1.074939
  O        -5.714856   -1.112990    1.277815
  H        -6.388782   -0.489682    1.590051
  H        -6.196630   -1.831381    0.839499
  O        -5.735202    0.504042   -1.587941
  H        -6.228363   -0.242218   -1.962242
  H        -6.398580    1.103014   -1.211837
68
1-Ni   S0
 Ru       -1.388682   -0.011269    0.014741
 N        -2.826781    0.838627    1.257913
 C        -3.118781    2.143161    1.009963
 C        -3.435218    0.212366    2.277428
 C        -4.026376    2.833976    1.805682
 C        -2.407192    2.744521   -0.128244
 C        -4.347300    0.849191    3.100126
 H        -3.172439   -0.822966    2.431088
 C        -4.645736    2.183823    2.861186
 H        -4.246742    3.871079    1.605838
 N        -1.544450    1.919483   -0.776392
 C        -2.581129    4.060998   -0.541509
 H        -4.807182    0.301718    3.910118
 H        -5.349902    2.713657    3.487141
 C        -0.850454    2.389823   -1.824494
 H        -3.270674    4.708399   -0.022790
 C        -1.861280    4.540263   -1.624185
 H        -0.178777    1.697322   -2.308770
 C        -0.979317    3.690293   -2.277728
 H        -1.987958    5.562514   -1.951563
 H        -0.396493    4.020937   -3.124876
 N        -2.842602   -0.891934   -1.187747
 C        -3.486860   -0.281249   -2.194612
 C        -3.102871   -2.201171   -0.929019
 C        -4.405204   -0.938808   -2.993626
 H        -3.247667    0.758380   -2.357766
 C        -4.015405   -2.912383   -1.700824
 C        -2.351148   -2.785050    0.192733
 H        -4.894114   -0.403496   -3.794678
 C        -4.671797   -2.278135   -2.743422
 H        -4.210154   -3.953065   -1.492868
 C        -2.492591   -4.101528    0.618667
 N        -1.484661   -1.942512    0.812429
 H        -5.379761   -2.823736   -3.351354
 C        -1.736818   -4.561605    1.685221
 H        -3.185845   -4.763128    0.123214
 C        -0.754887   -2.394647    1.844012
 H        -1.839485   -5.583246    2.023064
 C        -0.850676   -3.693679    2.309153
 H        -0.081869   -1.688056    2.305228
 H        -0.239552   -4.007867    3.142760
 N         0.217678   -0.639924   -1.182562
 C         0.209767   -1.300974   -2.355457
 C         1.418971   -0.335772   -0.668209
 H        -0.756509   -1.546127   -2.768758
 C         1.388338   -1.639849   -2.992405
 C         1.431190    0.378336    0.609503
 N         2.587364   -0.627739   -1.225087
 C         2.585639   -1.280461   -2.388312
 H         1.374772   -2.167923   -3.933004
 N         2.609747    0.700182    1.127259
 N         0.240036    0.651093    1.163774
 H         3.550723   -1.503833   -2.817683
 C         2.629463    1.350183    2.292105
 C         0.253864    1.309532    2.337899
 H         3.602071    1.597519    2.690330
 C         1.443894    1.677038    2.936585
 H        -0.704277    1.528869    2.783409
 H         1.447930    2.202461    3.878735
 Ni        4.196653    0.058277   -0.078970
 Cl        4.317207    2.161003   -1.265502
 Cl        4.422501   -2.040464    1.098555
 H         6.146224    0.001578   -1.850575
 H         6.176081   -1.354071   -1.092406
 H         6.214906    0.169463    1.603485
 H         6.175199    1.521032    0.841550
 O         5.580710   -0.696359   -1.484653
 O         5.614841    0.853454    1.267097
68
1-Ni  T1
  Ru       -1.378548    0.241439    0.046379
  N        -2.932088    0.904147    1.268351
  C        -3.416462    2.140177    0.972106
  C        -3.464643    0.220257    2.292360
  C        -4.449479    2.698496    1.718941
  C        -2.766350    2.821341   -0.160868
  C        -4.493800    0.724042    3.064941
  H        -3.047458   -0.755923    2.486689
  C        -4.989034    1.989801    2.781166
  H        -4.822431    3.681989    1.479716
  N        -1.754285    2.133649   -0.751060
  C        -3.137589    4.078475   -0.628482
  H        -4.878720    0.137400    3.886222
  H        -5.787579    2.416023    3.372232
  C        -1.089885    2.687956   -1.776506
  H        -3.954010    4.611148   -0.167142
  C        -2.465340    4.634581   -1.706903
  H        -0.296134    2.098734   -2.208670
  C        -1.416372    3.932790   -2.284769
  H        -2.752572    5.607332   -2.083403
  H        -0.856955    4.334359   -3.118092
  N        -2.750991   -0.771999   -1.162663
  C        -3.486123   -0.223330   -2.141275
  C        -2.873495   -2.102354   -0.910513
  C        -4.366133   -0.962317   -2.914581
  H        -3.356787    0.835696   -2.307971
  C        -3.749440   -2.891882   -1.647800
  C        -2.023875   -2.626094    0.173052
  H        -4.929578   -0.471188   -3.695696
  C        -4.505745   -2.317512   -2.656878
  H        -3.840079   -3.948440   -1.434271
  C        -1.990501   -3.967848    0.544317
  N        -1.256450   -1.706565    0.810667
  H        -5.178728   -2.926378   -3.244108
  C        -1.151456   -4.372946    1.568124
  H        -2.602727   -4.691784    0.030770
  C        -0.453809   -2.107404    1.811175
  H        -1.107850   -5.414772    1.853381
  C        -0.369195   -3.427015    2.213437
  H         0.133509   -1.346782    2.297872
  H         0.292640   -3.696991    3.024116
  N         0.299122   -0.239631   -1.120485
  C         0.339704   -0.823131   -2.331731
  C         1.471806   -0.020206   -0.500062
  H        -0.605011   -0.973029   -2.829982
  C         1.537492   -1.213421   -2.898544
  C         1.407786    0.675219    0.797273
  N         2.654348   -0.378785   -0.987435
  C         2.702147   -0.995160   -2.176323
  H         1.560156   -1.686167   -3.867873
  N         2.535886    0.948921    1.429641
  N         0.173879    0.993595    1.234824
  H         3.683195   -1.304654   -2.517601
  C         2.461870    1.584837    2.598109
  C         0.095885    1.653083    2.405167
  H         3.396796    1.786897    3.100733
  C         1.233718    1.961453    3.127093
  H        -0.893863    1.906426    2.754087
  H         1.163638    2.486399    4.067428
  Ni        4.352180   -0.209578    0.109621
  Cl        5.706771    0.684920   -1.449797
  Cl        4.606234   -2.433142    0.503275
  H         6.238014   -1.753916   -2.666704
  H         5.733037   -2.982952   -1.968822
  H         5.914895   -0.459835    2.182578
  H         6.409716    0.768696    1.400193
  O         5.614234   -2.481015   -2.785603
  O         5.601071    0.331391    1.714520
68
1-Ni   T2
 Ru       -1.396281   -0.018940    0.020825
 N        -2.865984    0.823277    1.221938
 C        -3.117039    2.139958    0.997274
 C        -3.520759    0.170819    2.193384
 C        -4.034265    2.825581    1.781910
 C        -2.364649    2.745014   -0.108696
 C        -4.441016    0.806550    3.005790
 H        -3.286555   -0.874874    2.318417
 C        -4.697490    2.154645    2.797214
 H        -4.227739    3.871293    1.604619
 N        -1.492692    1.917569   -0.741795
 C        -2.501431    4.066565   -0.511950
 H        -4.940410    0.247602    3.782690
 H        -5.409284    2.680874    3.416584
 C        -0.749737    2.378138   -1.759239
 H        -3.195574    4.720071   -0.008254
 C        -1.740407    4.538401   -1.569726
 H        -0.072862    1.676749   -2.221176
 C        -0.850822    3.682826   -2.204832
 H        -1.841928    5.564317   -1.893259
 H        -0.240586    4.012018   -3.032456
 N        -2.885173   -0.874272   -1.146290
 C        -3.567090   -0.226966   -2.102296
 C        -3.119703   -2.193031   -0.916123
 C        -4.500453   -0.869894   -2.893511
 H        -3.343419    0.820310   -2.233263
 C        -4.049407   -2.885730   -1.679426
 C        -2.333454   -2.792703    0.169102
 H        -5.021189   -0.315074   -3.659241
 C        -4.741300   -2.219846   -2.678965
 H        -4.230247   -3.933111   -1.498383
 C        -2.444298   -4.117347    0.570186
 N        -1.453382   -1.957882    0.781499
 H        -5.462476   -2.751720   -3.282444
 C        -1.646830   -4.585870    1.602013
 H        -3.145576   -4.776047    0.083651
 C        -0.676319   -2.415049    1.774824
 H        -1.727035   -5.614607    1.922244
 C        -0.749295   -3.723311    2.215899
 H         0.005714   -1.708528    2.220855
 H        -0.111344   -4.049935    3.023378
 N         0.182531   -0.684570   -1.171908
 C         0.178410   -1.400670   -2.301755
 C         1.400945   -0.349361   -0.622771
 H        -0.789126   -1.663679   -2.706417
 C         1.353427   -1.770163   -2.926792
 C         1.411449    0.359459    0.587713
 N         2.585713   -0.683474   -1.202920
 C         2.560838   -1.372676   -2.324979
 H         1.342407   -2.336517   -3.844999
 N         2.605600    0.724535    1.128764
 N         0.203311    0.666361    1.174668
 H         3.521404   -1.615189   -2.759971
 C         2.599744    1.406054    2.255859
 C         0.218133    1.376955    2.307925
 H         3.567229    1.674995    2.658608
 C         1.402959    1.768160    2.899197
 H        -0.742138    1.618744    2.742023
 H         1.407712    2.329052    3.820561
 Ni        4.165168    0.068467   -0.079258
 Cl        4.261836    2.138046   -1.335110
 Cl        4.488915   -1.985910    1.160218
 H         6.139445    0.014655   -1.842836
 H         6.207238   -1.312601   -1.041782
 H         6.233165    0.274697    1.564732
 H         6.153866    1.599838    0.761704
 O         5.593500   -0.694090   -1.468040
 O         5.614261    0.938570    1.222537
62
1-Zn   S0
  Ru       -0.012877   -0.002443   -1.358477
  N         0.825944    1.222940   -2.820706
  C         2.115399    0.945256   -3.147785
  C         0.196984    2.237465   -3.435134
  C         2.786946    1.701351   -4.102738
  C         2.723360   -0.181705   -2.423440
  C         0.814558    3.021962   -4.392469
  H        -0.825727    2.418129   -3.142851
  C         2.132778    2.748666   -4.731939
  H         3.811874    1.476554   -4.353304
  N         1.922223   -0.786072   -1.507990
  C         4.021755   -0.630023   -2.640801
  H         0.264645    3.828007   -4.856520
  H         2.646699    3.342217   -5.474885
  C         2.399282   -1.823231   -0.802407
  H         4.649229   -0.148234   -3.374280
  C         4.506295   -1.704968   -1.912564
  H         1.725949   -2.272442   -0.088689
  C         3.681624   -2.312097   -0.975165
  H         5.512952   -2.062786   -2.076877
  H         4.016268   -3.152573   -0.384729
  N        -0.836505   -1.216886   -2.837508
  C        -0.201828   -2.227916   -3.451506
  C        -2.116903   -0.926156   -3.188000
  C        -0.804124   -2.994920   -4.432601
  H         0.812999   -2.419657   -3.139981
  C        -2.772981   -1.664800   -4.166894
  C        -2.732431    0.194873   -2.461195
  H        -0.250091   -3.798543   -4.895654
  C        -2.112398   -2.707445   -4.796756
  H        -3.790730   -1.429321   -4.436072
  C        -4.024140    0.653639   -2.697207
  N        -1.945026    0.783276   -1.523141
  H        -2.614096   -3.286931   -5.558960
  C        -4.517676    1.719279   -1.961469
  H        -4.639718    0.185982   -3.449855
  C        -2.431189    1.810617   -0.809611
  H        -5.519271    2.084764   -2.139766
  C        -3.708861    2.306899   -0.998083
  H        -1.769303    2.245104   -0.076124
  H        -4.051435    3.138703   -0.400203
  N        -0.636089   -1.180947    0.262212
  C        -1.280918   -2.363830    0.253974
  C        -0.344445   -0.658542    1.463436
  H        -1.515446   -2.780474   -0.713605
  C        -1.615208   -3.004906    1.430508
  C         0.346636    0.634492    1.464264
  N        -0.633365   -1.221136    2.632367
  C        -1.267671   -2.396092    2.628708
  H        -2.129611   -3.952897    1.416457
  N         0.661246    1.182574    2.634032
  N         0.610895    1.172751    0.264351
  H        -1.490189   -2.837342    3.588719
  C         1.291121    2.360109    2.631238
  C         1.248280    2.359833    0.256966
  H         1.536258    2.788687    3.591500
  C         1.606250    2.987510    1.433645
  H         1.459428    2.789984   -0.710041
  H         2.115382    3.938612    1.420279
  Zn        0.040547   -0.032893    4.260597
  Cl       -1.663471    0.884936    5.365376
  Cl        1.779919   -0.976960    5.284835
62
1-Zn  S1
  Ru        0.000000    0.000000   -1.163567
  N         0.833252    1.190005   -2.632727
  C         2.158093    0.986149   -2.865545
  C         0.169598    2.142398   -3.306744
  C         2.840405    1.777735   -3.778795
  C         2.769940   -0.110016   -2.105659
  C         0.801959    2.957174   -4.225969
  H        -0.881258    2.248257   -3.087850
  C         2.158120    2.773517   -4.460279
  H         3.891869    1.619530   -3.956937
  N         1.942012   -0.751162   -1.239465
  C         4.095280   -0.502219   -2.236837
  H         0.234823    3.717434   -4.741230
  H         2.681840    3.396952   -5.170212
  C         2.405877   -1.767994   -0.498561
  H         4.748340    0.007892   -2.926747
  C         4.570802   -1.558592   -1.475904
  H         1.704890   -2.239710    0.171913
  C         3.714801   -2.203411   -0.594051
  H         5.599469   -1.874379   -1.572898
  H         4.046554   -3.031157    0.014372
  N        -0.833252   -1.190005   -2.632727
  C        -0.169598   -2.142398   -3.306744
  C        -2.158093   -0.986149   -2.865545
  C        -0.801959   -2.957174   -4.225969
  H         0.881258   -2.248257   -3.087850
  C        -2.840405   -1.777735   -3.778795
  C        -2.769940    0.110016   -2.105659
  H        -0.234823   -3.717434   -4.741230
  C        -2.158120   -2.773517   -4.460279
  H        -3.891869   -1.619530   -3.956937
  C        -4.095280    0.502219   -2.236837
  N        -1.942012    0.751162   -1.239465
  H        -2.681840   -3.396952   -5.170212
  C        -4.570802    1.558592   -1.475904
  H        -4.748340   -0.007892   -2.926747
  C        -2.405877    1.767994   -0.498561
  H        -5.599469    1.874379   -1.572898
  C        -3.714801    2.203411   -0.594051
  H        -1.704890    2.239710    0.171913
  H        -4.046554    3.031157    0.014372
  N        -0.679299   -1.175802    0.446616
  C        -1.372902   -2.311625    0.444695
  C        -0.355352   -0.608223    1.654485
  H        -1.620292   -2.729520   -0.521368
  C        -1.747725   -2.937345    1.625905
  C         0.355352    0.608223    1.654485
  N        -0.703750   -1.178810    2.843464
  C        -1.379880   -2.318875    2.821758
  H        -2.299126   -3.864087    1.615331
  N         0.703750    1.178810    2.843464
  N         0.679299    1.175802    0.446616
  H        -1.634600   -2.749152    3.781391
  C         1.379880    2.318875    2.821758
  C         1.372902    2.311625    0.444695
  H         1.634600    2.749152    3.781391
  C         1.747725    2.937345    1.625905
  H         1.620292    2.729520   -0.521368
  H         2.299126    3.864087    1.615331
  Zn        0.000000    0.000000    4.419106
  Cl       -1.650205    1.000733    5.562376
  Cl        1.650205   -1.000733    5.562376
62
1-Zn   T1
  Ru        0.000000    0.000000   -1.138491
  N         0.826593    1.194014   -2.620520
  C         2.142682    0.973888   -2.878809
  C         0.163271    2.153843   -3.281710
  C         2.816558    1.752111   -3.809701
  C         2.759428   -0.120520   -2.119195
  C         0.786959    2.958840   -4.216273
  H        -0.881289    2.275861   -3.041544
  C         2.134239    2.755429   -4.480218
  H         3.861772    1.578560   -4.009193
  N         1.944780   -0.743811   -1.227393
  C         4.079348   -0.522558   -2.268914
  H         0.219167    3.726511   -4.719888
  H         2.651311    3.369533   -5.203143
  C         2.417613   -1.751168   -0.478355
  H         4.721967   -0.026964   -2.978910
  C         4.563717   -1.569963   -1.500794
  H         1.727208   -2.207742    0.212966
  C         3.721738   -2.195934   -0.592425
  H         5.588777   -1.892684   -1.612430
  H         4.060687   -3.015951    0.022459
  N        -0.826593   -1.194014   -2.620520
  C        -0.163271   -2.153843   -3.281710
  C        -2.142682   -0.973888   -2.878809
  C        -0.786959   -2.958840   -4.216273
  H         0.881289   -2.275861   -3.041544
  C        -2.816558   -1.752111   -3.809701
  C        -2.759428    0.120520   -2.119195
  H        -0.219167   -3.726511   -4.719888
  C        -2.134239   -2.755429   -4.480218
  H        -3.861772   -1.578560   -4.009193
  C        -4.079348    0.522558   -2.268914
  N        -1.944780    0.743811   -1.227393
  H        -2.651311   -3.369533   -5.203143
  C        -4.563717    1.569963   -1.500794
  H        -4.721967    0.026964   -2.978910
  C        -2.417613    1.751168   -0.478355
  H        -5.588777    1.892684   -1.612430
  C        -3.721738    2.195934   -0.592425
  H        -1.727208    2.207742    0.212966
  H        -4.060687    3.015951    0.022459
  N        -0.666567   -1.174846    0.457114
  C        -1.365921   -2.311865    0.452963
  C        -0.349557   -0.609367    1.671999
  H        -1.610585   -2.727538   -0.514648
  C        -1.744303   -2.935531    1.628712
  C         0.349557    0.609367    1.671999
  N        -0.698561   -1.185421    2.859267
  C        -1.375832   -2.320550    2.832145
  H        -2.297811   -3.860974    1.616867
  N         0.698561    1.185421    2.859267
  N         0.666567    1.174846    0.457114
  H        -1.634087   -2.755908    3.788577
  C         1.375832    2.320550    2.832145
  C         1.365921    2.311865    0.452963
  H         1.634087    2.755908    3.788577
  C         1.744303    2.935531    1.628712
  H         1.610585    2.727538   -0.514648
  H         2.297811    3.860974    1.616867
  Zn        0.000000    0.000000    4.436620
  Cl       -1.660504    0.986164    5.574233
  Cl        1.660504   -0.986164    5.574233
66
1-Rh   S0
  Ru       -1.655265    0.004118    0.007438
  N        -3.119287   -0.948828   -1.126028
  C        -3.428786   -2.214171   -0.737574
  C        -3.741868   -0.418002   -2.190237
  C        -4.372518   -2.962127   -1.432995
  C        -2.696042   -2.712849    0.436651
  C        -4.688569   -1.115595   -2.918966
  H        -3.464089    0.589529   -2.458080
  C        -5.008892   -2.410152   -2.533380
  H        -4.608542   -3.967335   -1.120499
  N        -1.793535   -1.849281    0.969544
  C        -2.891273   -3.972358    0.993061
  H        -5.158710   -0.644485   -3.770035
  H        -5.742341   -2.984685   -3.081449
  C        -1.078942   -2.225473    2.041464
  H        -3.613463   -4.650732    0.566707
  C        -2.152160   -4.353477    2.101487
  H        -0.377446   -1.504136    2.432123
  C        -1.228055   -3.465590    2.635433
  H        -2.297653   -5.330152    2.541463
  H        -0.629777   -3.719418    3.498262
  N        -3.109533    0.949685    1.158775
  C        -3.717361    0.415029    2.229581
  C        -3.433662    2.211570    0.771029
  C        -4.663417    1.105288    2.965907
  H        -3.428737   -0.589705    2.496217
  C        -4.377856    2.952037    1.473679
  C        -2.714118    2.715155   -0.408901
  H        -5.121753    0.631354    3.821820
  C        -4.999048    2.396126    2.580835
  H        -4.626054    3.954334    1.161414
  C        -2.919685    3.974700   -0.961472
  N        -1.810322    1.857409   -0.949543
  H        -5.733109    2.964798    3.134226
  C        -2.189180    4.362359   -2.073400
  H        -3.642833    4.648276   -0.528899
  C        -1.104534    2.239834   -2.024994
  H        -2.342053    5.339232   -2.509983
  C        -1.263940    3.480339   -2.615026
  H        -0.399917    1.524294   -2.420499
  H        -0.671991    3.739284   -3.480719
  N        -0.027825    0.740434    1.114174
  C        -0.013049    1.515284    2.215839
  C         1.157806    0.378744    0.610469
  H        -0.971312    1.805984    2.617766
  C         1.178055    1.910297    2.791844
  C         1.148255   -0.426905   -0.599427
  N         2.344180    0.720318    1.120952
  C         2.367879    1.491062    2.212351
  H         1.186474    2.532905    3.672485
  N         2.326283   -0.783459   -1.119038
  N        -0.045011   -0.733082   -1.120993
  H         3.337657    1.755278    2.603913
  C         2.332342   -1.493898   -2.250828
  C        -0.048193   -1.457391   -2.256538
  H         3.295787   -1.765147   -2.653158
  C         1.133102   -1.850643   -2.852758
  H        -1.012920   -1.704230   -2.671959
  H         1.127264   -2.423686   -3.766668
  Rh        3.921960   -0.113872    0.042781
  Cl        5.565948    0.626085    1.580443
  Cl        5.541349   -1.272252   -1.240924
  Cl        4.042419    1.828286   -1.260269
  O         3.702189   -1.867229    1.238328
  H         4.165406   -2.592039    0.781388
  H         4.217473   -1.723193    2.052542
66
1-Rh   S1
  Ru       -1.691457    0.104280   -0.059976
  N        -3.157052   -0.907505   -1.099572
  C        -3.310147   -2.216816   -0.760982
  C        -3.908679   -0.372506   -2.074743
  C        -4.224682   -3.014320   -1.434437
  C        -2.468137   -2.686752    0.344327
  C        -4.831283   -1.124062   -2.776941
  H        -3.748897    0.671898   -2.291927
  C        -4.987146   -2.465140   -2.452944
  H        -4.340426   -4.052458   -1.167991
  N        -1.635843   -1.756081    0.880653
  C        -2.487907   -3.984578    0.838643
  H        -5.409692   -0.658698   -3.560492
  H        -5.698309   -3.079447   -2.985503
  C        -0.822777   -2.090652    1.894562
  H        -3.148910   -4.720566    0.409849
  C        -1.648675   -4.326982    1.886356
  H        -0.186608   -1.312589    2.284805
  C        -0.803934   -3.366376    2.426052
  H        -1.654920   -5.334502    2.276584
  H        -0.138006   -3.593240    3.244856
  N        -3.149971    0.981354    1.105321
  C        -3.749653    0.379803    2.144394
  C        -3.463823    2.265180    0.783470
  C        -4.674185    1.039845    2.930361
  H        -3.466335   -0.641523    2.343647
  C        -4.388218    2.971482    1.539727
  C        -2.770080    2.805634   -0.391680
  H        -5.127168    0.524762    3.763817
  C        -4.994376    2.355479    2.623478
  H        -4.633034    3.990295    1.286276
  C        -2.977344    4.079709   -0.901967
  N        -1.880121    1.963078   -0.978292
  H        -5.712192    2.898744    3.220523
  C        -2.266846    4.488089   -2.019833
  H        -3.687234    4.743886   -0.435513
  C        -1.183623    2.363474   -2.051624
  H        -2.423870    5.476007   -2.427974
  C        -1.356056    3.619318   -2.604763
  H        -0.486392    1.654247   -2.469376
  H        -0.784067    3.900693   -3.476034
  N        -0.060599    0.941245    0.995998
  C        -0.022374    1.792761    2.015973
  C         1.118543    0.441394    0.516465
  H        -0.970119    2.174749    2.368822
  C         1.180514    2.156325    2.608765
  C         1.096349   -0.387235   -0.611649
  N         2.320608    0.718734    1.103779
  C         2.347938    1.569808    2.122186
  H         1.208020    2.848522    3.435152
  N         2.276393   -0.910765   -1.061975
  N        -0.101398   -0.658749   -1.216338
  H         3.315666    1.768573    2.559196
  C         2.263934   -1.654482   -2.158330
  C        -0.104702   -1.432273   -2.300424
  H         3.216110   -2.040615   -2.491843
  C         1.072607   -1.936534   -2.831097
  H        -1.067121   -1.640956   -2.746292
  H         1.067816   -2.545634   -3.720910
  Rh        3.818907   -0.418841    0.232848
  Cl        5.398103    0.132930    1.930739
  Cl        5.339576   -1.935440   -0.800995
  Cl        4.416151    1.379082   -1.137023
  O         3.163339   -2.037154    1.471382
  H         3.547727   -2.855365    1.109072
  H         3.593282   -1.928695    2.338511
66
1-Rh   MLCT
  Ru       -1.670656    0.160706   -0.069551
  N        -3.151904   -0.877030   -1.082036
  C        -3.263601   -2.194669   -0.765056
  C        -3.936411   -0.344336   -2.032004
  C        -4.171236   -3.002910   -1.434281
  C        -2.388985   -2.662695    0.316722
  C        -4.852020   -1.106922   -2.731674
  H        -3.809631    0.707365   -2.233645
  C        -4.967178   -2.456441   -2.428663
  H        -4.257060   -4.047800   -1.183198
  N        -1.576862   -1.720297    0.860505
  C        -2.363435   -3.971724    0.780281
  H        -5.456523   -0.642376   -3.495721
  H        -5.672650   -3.080071   -2.958012
  C        -0.745047   -2.053772    1.858547
  H        -3.008252   -4.716403    0.342023
  C        -1.500094   -4.314654    1.808275
  H        -0.127983   -1.268010    2.263161
  C        -0.680818   -3.340772    2.360557
  H        -1.470342   -5.330877    2.173888
  H         0.002182   -3.563715    3.166393
  N        -3.117327    1.023458    1.126676
  C        -3.665112    0.436430    2.200401
  C        -3.487539    2.282641    0.772392
  C        -4.597869    1.085741    2.987038
  H        -3.336325   -0.566161    2.424802
  C        -4.423492    2.977673    1.525791
  C        -2.832266    2.815301   -0.427822
  H        -5.009871    0.581956    3.848214
  C        -4.980183    2.375109    2.643545
  H        -4.713327    3.977615    1.245598
  C        -3.092783    4.066382   -0.968362
  N        -1.917469    1.991382   -1.006527
  H        -5.706074    2.909123    3.239286
  C        -2.410653    4.471605   -2.105175
  H        -3.820203    4.716752   -0.509680
  C        -1.249510    2.389366   -2.100250
  H        -2.608454    5.442809   -2.535062
  C        -1.475166    3.622764   -2.681228
  H        -0.531925    1.695095   -2.507916
  H        -0.924442    3.904270   -3.566036
  N        -0.055311    0.976067    0.971646
  C        -0.008576    1.836421    1.993005
  C         1.127100    0.440648    0.518897
  H        -0.950850    2.250551    2.323238
  C         1.185566    2.156890    2.610714
  C         1.107471   -0.375815   -0.612652
  N         2.320257    0.669988    1.147136
  C         2.349430    1.517423    2.161246
  H         1.218608    2.849306    3.436711
  N         2.278866   -0.941536   -1.035679
  N        -0.086902   -0.599588   -1.244074
  H         3.308319    1.675764    2.633219
  C         2.267897   -1.669237   -2.140762
  C        -0.087921   -1.355073   -2.341938
  H         3.211640   -2.093268   -2.451647
  C         1.083643   -1.891896   -2.851002
  H        -1.045897   -1.526366   -2.813161
  H         1.080051   -2.487850   -3.749740
  Rh        3.790252   -0.542247    0.326928
  Cl        5.317407   -0.094005    2.099666
  Cl        5.265962   -2.130928   -0.657810
  Cl        4.545933    1.228614   -0.998482
  O         2.986127   -2.126518    1.523039
  H         3.319065   -2.968004    1.163344
  H         3.397559   -2.057394    2.403116
66
1-Rh   T1 MC
  Ru       -1.648398   -0.203581    0.047601
  N        -3.130375   -1.037190   -1.150837
  C        -3.614681   -2.236472   -0.733734
  C        -3.640100   -0.471115   -2.256186
  C        -4.628161   -2.878536   -1.437055
  C        -2.986905   -2.781844    0.479325
  C        -4.647067   -1.065024   -2.995384
  H        -3.224154    0.481470   -2.545073
  C        -5.150850   -2.289326   -2.577074
  H        -5.005364   -3.831234   -1.099791
  N        -1.982993   -2.030640    1.002884
  C        -3.375916   -3.972801    1.083273
  H        -5.022529   -0.569190   -3.878758
  H        -5.938633   -2.781001   -3.130471
  C        -1.350301   -2.458070    2.106674
  H        -4.181934   -4.556979    0.667241
  C        -2.728345   -4.401445    2.230765
  H        -0.556207   -1.830035    2.480878
  C        -1.693896   -3.633837    2.749350
  H        -3.028784   -5.321496    2.712052
  H        -1.159996   -3.930697    3.640090
  N        -3.090233    0.831468    1.143494
  C        -3.796192    0.331696    2.170191
  C        -3.274849    2.128316    0.780729
  C        -4.704288    1.091104    2.886202
  H        -3.619492   -0.702406    2.420659
  C        -4.173696    2.938674    1.465629
  C        -2.467547    2.593633   -0.357312
  H        -5.244462    0.641586    3.706639
  C        -4.894885    2.418405    2.528043
  H        -4.309462    3.968328    1.174510
  C        -2.536438    3.883069   -0.873815
  N        -1.631022    1.670466   -0.899115
  H        -5.593763    3.042099    3.067405
  C        -1.741911    4.233603   -1.953921
  H        -3.204518    4.609531   -0.438806
  C        -0.867234    2.016669   -1.947117
  H        -1.788632    5.233885   -2.360757
  C        -0.892611    3.283339   -2.502058
  H        -0.223205    1.254241   -2.355516
  H        -0.256069    3.507413   -3.345330
  N        -0.039353    0.485746    1.212376
  C        -0.039282    1.133283    2.393119
  C         1.140891    0.333748    0.602037
  H        -0.994632    1.252150    2.881065
  C         1.131325    1.623366    2.938024
  C         1.159199   -0.444753   -0.624059
  N         2.301565    0.817082    1.053724
  C         2.310567    1.462908    2.224704
  H         1.127896    2.136433    3.886489
  N         2.335527   -0.621402   -1.234177
  N        -0.011829   -0.942475   -1.044418
  H         3.259674    1.847277    2.564426
  C         2.367237   -1.392592   -2.325294
  C         0.017537   -1.731887   -2.134698
  H         3.323916   -1.521003   -2.807207
  C         1.203470   -1.986147   -2.795495
  H        -0.926012   -2.136123   -2.467413
  H         1.225072   -2.619911   -3.667964
  Rh        3.868023    0.554600   -0.347517
  Cl        5.421275    1.825792    0.889840
  Cl        5.488081   -0.352363   -1.697448
  Cl        2.947949    2.483214   -1.668006
  O         4.390500   -1.346007    1.333236
  H         4.869295   -2.007663    0.809710
  H         5.085411   -0.915502    1.856573
62
1-Pd   S0
  Ru        0.000000    0.000000   -1.385054
  N         1.051201    1.035220   -2.853781
  C         2.260781    0.513162   -3.186522
  C         0.626640    2.150396   -3.469263
  C         3.061490    1.123489   -4.146137
  C         2.644094   -0.707156   -2.460387
  C         1.379665    2.798882   -4.431523
  H        -0.340411    2.526041   -3.173602
  C         2.619021    2.276344   -4.775248
  H         4.022821    0.704805   -4.399147
  N         1.746593   -1.142366   -1.538236
  C         3.831569   -1.396174   -2.681106
  H         0.993536    3.695076   -4.895276
  H         3.234937    2.758654   -5.521339
  C         2.019490   -2.248885   -0.829709
  H         4.535244   -1.046528   -3.420131
  C         4.105197   -2.540686   -1.948961
  H         1.276821   -2.556543   -0.109648
  C         3.183858   -2.974828   -1.005355
  H         5.024408   -3.084789   -2.114895
  H         3.354364   -3.861004   -0.411651
  N        -1.051201   -1.035220   -2.853781
  C        -0.626640   -2.150396   -3.469263
  C        -2.260781   -0.513162   -3.186522
  C        -1.379665   -2.798882   -4.431523
  H         0.340411   -2.526041   -3.173602
  C        -3.061490   -1.123489   -4.146137
  C        -2.644094    0.707156   -2.460387
  H        -0.993536   -3.695076   -4.895276
  C        -2.619021   -2.276344   -4.775248
  H        -4.022821   -0.704805   -4.399147
  C        -3.831569    1.396174   -2.681106
  N        -1.746593    1.142366   -1.538236
  H        -3.234937   -2.758654   -5.521339
  C        -4.105197    2.540686   -1.948961
  H        -4.535244    1.046528   -3.420131
  C        -2.019490    2.248885   -0.829709
  H        -5.024408    3.084789   -2.114895
  C        -3.183858    2.974828   -1.005355
  H        -1.276821    2.556543   -0.109648
  H        -3.354364    3.861004   -0.411651
  N        -0.841619   -1.039308    0.237723
  C        -1.700524   -2.076289    0.240369
  C        -0.459351   -0.562999    1.428270
  H        -2.008513   -2.454489   -0.722355
  C        -2.153164   -2.619149    1.425816
  C         0.459351    0.562999    1.428270
  N        -0.855643   -1.040834    2.612762
  C        -1.705110   -2.072640    2.620924
  H        -2.840720   -3.450239    1.426337
  N         0.855643    1.040834    2.612762
  N         0.841619    1.039308    0.237723
  H        -2.013217   -2.443733    3.585810
  C         1.705110    2.072640    2.620924
  C         1.700524    2.076289    0.240369
  H         2.013217    2.443733    3.585810
  C         2.153164    2.619149    1.425816
  H         2.008513    2.454489   -0.722355
  H         2.840720    3.450239    1.426337
  Pd        0.000000    0.000000    4.203584
  Cl       -1.069798   -1.281522    5.824738
  Cl        1.069798    1.281522    5.824738
62
1-Pd  S1
  Ru        0.000000    0.000000   -1.466799
  N         1.057645    1.002471   -2.927639
  C         2.315517    0.538399   -3.157783
  C         0.603391    2.077011   -3.591039
  C         3.147385    1.184990   -4.060637
  C         2.692621   -0.661726   -2.402499
  C         1.392709    2.758836   -4.497145
  H        -0.405235    2.390742   -3.373227
  C         2.684412    2.306424   -4.730744
  H         4.146258    0.819875   -4.237150
  N         1.751255   -1.126405   -1.539930
  C         3.914375   -1.308737   -2.530077
  H         0.994693    3.625987   -5.001901
  H         3.327455    2.820078   -5.430455
  C         2.002027   -2.214828   -0.797876
  H         4.657579   -0.937663   -3.217493
  C         4.169333   -2.437509   -1.767302
  H         1.219094   -2.537979   -0.130065
  C         3.199635   -2.899938   -0.888517
  H         5.116179   -2.949639   -1.860114
  H         3.359267   -3.776120   -0.278394
  N        -1.057645   -1.002471   -2.927639
  C        -0.603391   -2.077011   -3.591039
  C        -2.315517   -0.538399   -3.157783
  C        -1.392709   -2.758836   -4.497145
  H         0.405235   -2.390742   -3.373227
  C        -3.147385   -1.184990   -4.060637
  C        -2.692621    0.661726   -2.402499
  H        -0.994693   -3.625987   -5.001901
  C        -2.684412   -2.306424   -4.730744
  H        -4.146258   -0.819875   -4.237150
  C        -3.914375    1.308737   -2.530077
  N        -1.751255    1.126405   -1.539930
  H        -3.327455   -2.820078   -5.430455
  C        -4.169333    2.437509   -1.767302
  H        -4.657579    0.937663   -3.217493
  C        -2.002027    2.214828   -0.797876
  H        -5.116179    2.949639   -1.860114
  C        -3.199635    2.899938   -0.888517
  H        -1.219094    2.537979   -0.130065
  H        -3.359267    3.776120   -0.278394
  N        -0.904692   -1.021067    0.141868
  C        -1.813452   -1.992778    0.150624
  C        -0.466043   -0.522166    1.338845
  H        -2.147271   -2.357523   -0.810708
  C        -2.296464   -2.516830    1.340926
  C         0.466043    0.522166    1.338845
  N        -0.911885   -1.002262    2.541314
  C        -1.806447   -1.982403    2.533460
  H        -3.025328   -3.311677    1.345805
  N         0.911885    1.002262    2.541314
  N         0.904692    1.021067    0.141868
  H        -2.134961   -2.343516    3.497333
  C         1.806447    1.982403    2.533460
  C         1.813452    1.992778    0.150624
  H         2.134961    2.343516    3.497333
  C         2.296464    2.516830    1.340926
  H         2.147271    2.357523   -0.810708
  H         3.025328    3.311677    1.345805
  Pd        0.000000    0.000000    4.110457
  Cl       -1.130287   -1.241685    5.736430
  Cl        1.130287    1.241685    5.736430
62
1-Pd  T1
  Ru        0.000000    0.000000   -1.334415
  N         1.024895    1.029888   -2.834892
  C         2.197094    0.468114   -3.231601
  C         0.592227    2.142715   -3.449068
  C         2.942584    1.026389   -4.264777
  C         2.602345   -0.736998   -2.492439
  C         1.293629    2.743120   -4.479399
  H        -0.341723    2.554495   -3.099868
  C         2.488018    2.172545   -4.896817
  H         3.870191    0.571260   -4.575239
  N         1.752035   -1.132276   -1.508715
  C         3.767947   -1.448245   -2.756430
  H         0.901227    3.637903   -4.940530
  H         3.059755    2.612528   -5.702081
  C         2.056822   -2.214781   -0.776454
  H         4.433270   -1.130831   -3.544346
  C         4.071618   -2.570537   -2.002531
  H         1.352921   -2.489609   -0.005959
  C         3.203255   -2.958941   -0.991356
  H         4.973325   -3.131947   -2.203415
  H         3.399592   -3.825374   -0.376690
  N        -1.024895   -1.029888   -2.834892
  C        -0.592227   -2.142715   -3.449068
  C        -2.197094   -0.468114   -3.231601
  C        -1.293629   -2.743120   -4.479399
  H         0.341723   -2.554495   -3.099868
  C        -2.942584   -1.026389   -4.264777
  C        -2.602345    0.736998   -2.492439
  H        -0.901227   -3.637903   -4.940530
  C        -2.488018   -2.172545   -4.896817
  H        -3.870191   -0.571260   -4.575239
  C        -3.767947    1.448245   -2.756430
  N        -1.752035    1.132276   -1.508715
  H        -3.059755   -2.612528   -5.702081
  C        -4.071618    2.570537   -2.002531
  H        -4.433270    1.130831   -3.544346
  C        -2.056822    2.214781   -0.776454
  H        -4.973325    3.131947   -2.203415
  C        -3.203255    2.958941   -0.991356
  H        -1.352921    2.489609   -0.005959
  H        -3.399592    3.825374   -0.376690
  N        -0.825988   -1.036974    0.294776
  C        -1.674192   -2.082831    0.275359
  C        -0.459101   -0.571569    1.501365
  H        -1.966948   -2.450048   -0.696633
  C        -2.136110   -2.649895    1.445662
  C         0.459101    0.571569    1.501365
  N        -0.864849   -1.071637    2.664462
  C        -1.702015   -2.109392    2.649617
  H        -2.814498   -3.488631    1.423528
  N         0.864849    1.071637    2.664462
  N         0.825988    1.036974    0.294776
  H        -2.012509   -2.494485    3.609932
  C         1.702015    2.109392    2.649617
  C         1.674192    2.082831    0.275359
  H         2.012509    2.494485    3.609932
  C         2.136110    2.649895    1.445662
  H         1.966948    2.450048   -0.696633
  H         2.814498    3.488631    1.423528
  Pd        0.000000    0.000000    4.479880
  Cl       -1.157185   -1.437826    6.109548
  Cl        1.157185    1.437826    6.109548
62
1-Pd   T2
  Ru        0.000000    0.000000   -1.442705
  N         1.051584    1.004278   -2.918711
  C         2.300457    0.529601   -3.168869
  C         0.595778    2.079178   -3.578560
  C         3.122041    1.163862   -4.090057
  C         2.683417   -0.667001   -2.410461
  C         1.374151    2.749773   -4.503217
  H        -0.405927    2.403956   -3.344883
  C         2.657099    2.285765   -4.758365
  H         4.114624    0.789215   -4.281720
  N         1.755304   -1.120016   -1.527065
  C         3.899980   -1.320021   -2.552218
  H         0.973971    3.617997   -5.004611
  H         3.291434    2.789622   -5.473052
  C         2.015346   -2.201907   -0.777765
  H         4.632691   -0.958281   -3.255630
  C         4.163883   -2.442684   -1.783527
  H         1.243115   -2.515327   -0.093400
  C         3.208447   -2.892642   -0.883019
  H         5.107065   -2.959266   -1.888171
  H         3.375496   -3.763556   -0.267443
  N        -1.051584   -1.004278   -2.918711
  C        -0.595778   -2.079178   -3.578560
  C        -2.300457   -0.529601   -3.168869
  C        -1.374151   -2.749773   -4.503217
  H         0.405927   -2.403956   -3.344883
  C        -3.122041   -1.163862   -4.090057
  C        -2.683417    0.667001   -2.410461
  H        -0.973971   -3.617997   -5.004611
  C        -2.657099   -2.285765   -4.758365
  H        -4.114624   -0.789215   -4.281720
  C        -3.899980    1.320021   -2.552218
  N        -1.755304    1.120016   -1.527065
  H        -3.291434   -2.789622   -5.473052
  C        -4.163883    2.442684   -1.783527
  H        -4.632691    0.958281   -3.255630
  C        -2.015346    2.201907   -0.777765
  H        -5.107065    2.959266   -1.888171
  C        -3.208447    2.892642   -0.883019
  H        -1.243115    2.515327   -0.093400
  H        -3.375496    3.763556   -0.267443
  N        -0.892729   -1.022976    0.153215
  C        -1.809127   -1.993009    0.161675
  C        -0.461178   -0.523541    1.356785
  H        -2.140023   -2.358450   -0.800348
  C        -2.295881   -2.512657    1.347709
  C         0.461178    0.523541    1.356785
  N        -0.910397   -1.006232    2.558320
  C        -1.805359   -1.981028    2.546652
  H        -3.027606   -3.304803    1.351609
  N         0.910397    1.006232    2.558320
  N         0.892729    1.022976    0.153215
  H        -2.137514   -2.344983    3.508265
  C         1.805359    1.981028    2.546652
  C         1.809127    1.993009    0.161675
  H         2.137514    2.344983    3.508265
  C         2.295881    2.512657    1.347709
  H         2.140023    2.358450   -0.800348
  H         3.027606    3.304803    1.351609
  Pd        0.000000    0.000000    4.127804
  Cl       -1.125203   -1.247493    5.752051
  Cl        1.125203    1.247493    5.752051
62
1-Cd   S0
 Ru       -1.378566   -0.007325    0.013980
 N        -2.831847    0.810172    1.266786
 C        -3.174271    2.098487    1.002243
 C        -3.419750    0.172639    2.291437
 C        -4.115179    2.760875    1.783744
 C        -2.480804    2.715341   -0.138889
 C        -4.362598    0.780684    3.100838
 H        -3.117286   -0.849173    2.460065
 C        -4.715521    2.098211    2.842456
 H        -4.376580    3.785761    1.570407
 N        -1.570602    1.924613   -0.764964
 C        -2.721070    4.012426   -0.579512
 H        -4.804657    0.224243    3.914651
 H        -5.447249    2.604945    3.456095
 C        -0.894237    2.410417   -1.817492
 H        -3.449527    4.631718   -0.079600
 C        -2.022943    4.505928   -1.669975
 H        -0.182960    1.745521   -2.282957
 C        -1.091940    3.691311   -2.300413
 H        -2.205114    5.511661   -2.021755
 H        -0.524427    4.033268   -3.153659
 N        -2.862211   -0.856461   -1.181191
 C        -3.502873   -0.233355   -2.182802
 C        -3.166523   -2.151498   -0.902810
 C        -4.461776   -0.863347   -2.955799
 H        -3.229293    0.794491   -2.363807
 C        -4.121499   -2.835625   -1.647470
 C        -2.416663   -2.752100    0.211003
 H        -4.946301   -0.317958   -3.752789
 C        -4.775253   -2.188160   -2.683805
 H        -4.351814   -3.865659   -1.423485
 C        -2.613094   -4.052835    0.662381
 N        -1.498720   -1.942165    0.799849
 H        -5.517300   -2.712140   -3.269985
 C        -1.861618   -4.530485    1.724394
 H        -3.348134   -4.687803    0.192559
 C        -0.770984   -2.412615    1.824714
 H        -2.009329   -5.539214    2.083837
 C        -0.922943   -3.696551    2.316280
 H        -0.055485   -1.732760    2.261001
 H        -0.314927   -4.025584    3.146403
 N         0.226514   -0.604025   -1.189421
 C         0.177724   -1.234986   -2.377821
 C         1.444774   -0.321035   -0.692465
 H        -0.803446   -1.459177   -2.767110
 C         1.329981   -1.567894   -3.059513
 C         1.462709    0.361786    0.613535
 N         2.591598   -0.614289   -1.296339
 C         2.544630   -1.234442   -2.477483
 H         1.284926   -2.070447   -4.013111
 N         2.625561    0.675854    1.174820
 N         0.258594    0.621524    1.155930
 H         3.488561   -1.460235   -2.951256
 C         2.611215    1.294046    2.357788
 C         0.242525    1.249925    2.346653
 H         3.567714    1.536067    2.797115
 C         1.413018    1.605205    2.984613
 H        -0.727426    1.454284    2.773124
 H         1.394258    2.105914    3.940034
 Cd        4.535658    0.042701   -0.093526
 Cl        5.510079    2.036405   -1.100947
 Cl        5.574805   -1.931884    0.881338
62
1-Cd   S1
  Ru       -1.429265   -0.008550    0.014063
  N        -2.897457    0.814501    1.220714
  C        -3.156967    2.132000    1.005271
  C        -3.550825    0.148639    2.185579
  C        -4.079596    2.804408    1.794601
  C        -2.415417    2.747725   -0.101488
  C        -4.477991    0.770870    2.999300
  H        -3.310350   -0.896459    2.301771
  C        -4.741578    2.119541    2.801554
  H        -4.280807    3.850051    1.625501
  N        -1.536475    1.931174   -0.739875
  C        -2.576773    4.065902   -0.506551
  H        -4.977491    0.201700    3.768619
  H        -5.459672    2.635356    3.422582
  C        -0.811604    2.400325   -1.766017
  H        -3.277763    4.709354    0.000770
  C        -1.834090    4.545937   -1.573382
  H        -0.130179    1.708500   -2.235443
  C        -0.938362    3.702015   -2.214963
  H        -1.956013    5.568559   -1.900082
  H        -0.343412    4.037435   -3.050938
  N        -2.925677   -0.852436   -1.142698
  C        -3.619907   -0.196065   -2.085349
  C        -3.161871   -2.172555   -0.916546
  C        -4.565826   -0.831205   -2.866811
  H        -3.395309    0.851379   -2.211733
  C        -4.103076   -2.857354   -1.672654
  C        -2.375724   -2.777364    0.165213
  H        -5.096732   -0.270019   -3.620801
  C        -4.807047   -2.182316   -2.657573
  H        -4.285316   -3.905202   -1.495695
  C        -2.506747   -4.096934    0.577028
  N        -1.486380   -1.948852    0.773027
  H        -5.538782   -2.707882   -3.253969
  C        -1.722670   -4.566069    1.618679
  H        -3.215761   -4.750063    0.093777
  C        -0.722250   -2.407269    1.775289
  H        -1.820381   -5.589803    1.950041
  C        -0.817295   -3.709774    2.229591
  H        -0.033864   -1.706611    2.220674
  H        -0.190373   -4.036421    3.045436
  N         0.164774   -0.670065   -1.176941
  C         0.120196   -1.357629   -2.315796
  C         1.393354   -0.344466   -0.643582
  H        -0.861102   -1.602968   -2.697726
  C         1.274836   -1.730277   -2.985957
  C         1.408425    0.363924    0.580661
  N         2.556820   -0.693494   -1.262957
  C         2.490131   -1.363841   -2.403999
  H         1.231954   -2.278322   -3.913874
  N         2.586534    0.728975    1.161916
  N         0.193564    0.673849    1.153313
  H         3.432858   -1.618746   -2.871147
  C         2.547729    1.399038    2.304383
  C         0.176585    1.360985    2.293065
  H         3.501589    1.667237    2.740502
  C         1.347203    1.749448    2.925430
  H        -0.794955    1.592888    2.706824
  H         1.327073    2.297026    3.854388
  Cd        4.433841    0.027778   -0.078875
  Cl        5.556342    1.907294   -1.182812
  Cl        5.605430   -1.839600    0.994591
62
1-Cd   T1
  Ru       -1.410818   -0.001099    0.013222
  N        -2.889814    0.817346    1.224699
  C        -3.171418    2.126345    0.992949
  C        -3.532322    0.154441    2.197344
  C        -4.108042    2.793422    1.770924
  C        -2.431934    2.744090   -0.114902
  C        -4.471562    0.771222    3.002530
  H        -3.273664   -0.884583    2.329383
  C        -4.759920    2.111471    2.786310
  H        -4.325645    3.833459    1.587823
  N        -1.531516    1.938463   -0.737619
  C        -2.610946    4.055628   -0.532731
  H        -4.960094    0.203662    3.780084
  H        -5.487797    2.622721    3.399592
  C        -0.801429    2.412710   -1.758342
  H        -3.328845    4.691002   -0.039103
  C        -1.863684    4.540698   -1.594450
  H        -0.102367    1.729368   -2.213628
  C        -0.944958    3.708450   -2.218350
  H        -1.999524    5.558642   -1.929907
  H        -0.344743    4.048355   -3.048710
  N        -2.920432   -0.844519   -1.144219
  C        -3.612286   -0.190674   -2.088746
  C        -3.170372   -2.158651   -0.905482
  C        -4.572595   -0.821531   -2.857288
  H        -3.376929    0.852911   -2.228381
  C        -4.125772   -2.840089   -1.647435
  C        -2.376779   -2.766506    0.169887
  H        -5.101151   -0.260509   -3.613117
  C        -4.829805   -2.166915   -2.633533
  H        -4.318362   -3.884042   -1.458702
  C        -2.509433   -4.085239    0.582693
  N        -1.472051   -1.945285    0.764852
  H        -5.572780   -2.688961   -3.218980
  C        -1.709691   -4.561950    1.609175
  H        -3.229938   -4.733448    0.110063
  C        -0.694502   -2.410006    1.754393
  H        -1.807259   -5.586240    1.938545
  C        -0.788458   -3.713070    2.206316
  H         0.005427   -1.714374    2.189194
  H        -0.148873   -4.045643    3.009805
  N         0.170168   -0.650312   -1.178210
  C         0.125455   -1.343794   -2.318801
  C         1.405140   -0.338909   -0.641491
  H        -0.856530   -1.581837   -2.703269
  C         1.275756   -1.724575   -2.981844
  C         1.419979    0.356485    0.585586
  N         2.567202   -0.695996   -1.260310
  C         2.497622   -1.365112   -2.397444
  H         1.232788   -2.273212   -3.909367
  N         2.596684    0.712757    1.177092
  N         0.198105    0.666329    1.153113
  H         3.438187   -1.628622   -2.863922
  C         2.554587    1.380905    2.315979
  C         0.181163    1.359501    2.294934
  H         3.506085    1.642648    2.760791
  C         1.346974    1.741243    2.929312
  H        -0.791055    1.595856    2.704207
  H         1.326376    2.289966    3.857502
  Cd        4.448349    0.001603   -0.060612
  Cl        5.581588    1.886820   -1.138865
  Cl        5.578562   -1.897616    0.997380
62
1-Pt    S0
  Ru        0.000000    0.000000   -1.382410
  N         1.037851    1.046400   -2.853110
  C         2.250597    0.534913   -3.190992
  C         0.598342    2.154475   -3.470549
  C         3.038547    1.148910   -4.158709
  C         2.648628   -0.680807   -2.464575
  C         1.338640    2.806044   -4.440848
  H        -0.370676    2.521678   -3.170593
  C         2.580915    2.294366   -4.790114
  H         4.002024    0.738294   -4.417259
  N         1.758670   -1.123555   -1.538661
  C         3.841149   -1.360005   -2.689935
  H         0.940434    3.696038   -4.906198
  H         3.186914    2.778963   -5.542864
  C         2.044782   -2.226719   -0.829878
  H         4.538847   -1.004710   -3.432609
  C         4.128145   -2.501153   -1.957984
  H         1.307049   -2.541262   -0.107775
  C         3.214904   -2.942449   -1.009917
  H         5.051099   -3.037816   -2.127825
  H         3.395740   -3.826889   -0.416267
  N        -1.037851   -1.046400   -2.853110
  C        -0.598342   -2.154475   -3.470549
  C        -2.250597   -0.534913   -3.190992
  C        -1.338640   -2.806044   -4.440848
  H         0.370676   -2.521678   -3.170593
  C        -3.038547   -1.148910   -4.158709
  C        -2.648628    0.680807   -2.464575
  H        -0.940434   -3.696038   -4.906198
  C        -2.580915   -2.294366   -4.790114
  H        -4.002024   -0.738294   -4.417259
  C        -3.841149    1.360005   -2.689935
  N        -1.758670    1.123555   -1.538661
  H        -3.186914   -2.778963   -5.542864
  C        -4.128145    2.501153   -1.957984
  H        -4.538847    1.004710   -3.432609
  C        -2.044782    2.226719   -0.829878
  H        -5.051099    3.037816   -2.127825
  C        -3.214904    2.942449   -1.009917
  H        -1.307049    2.541262   -0.107775
  H        -3.395740    3.826889   -0.416267
  N        -0.831331   -1.053810    0.242264
  C        -1.674136   -2.103051    0.255389
  C        -0.449827   -0.567220    1.427199
  H        -1.983978   -2.491117   -0.702639
  C        -2.108587   -2.646530    1.448784
  C         0.449827    0.567220    1.427199
  N        -0.829690   -1.042399    2.622539
  C        -1.664029   -2.091286    2.639474
  H        -2.782483   -3.488737    1.458109
  N         0.829690    1.042399    2.622539
  N         0.831331    1.053810    0.242264
  H        -1.959117   -2.463258    3.607381
  C         1.664029    2.091286    2.639474
  C         1.674136    2.103051    0.255389
  H         1.959117    2.463258    3.607381
  C         2.108587    2.646530    1.448784
  H         1.983978    2.491117   -0.702639
  H         2.782483    3.488737    1.458109
  Pt        0.000000    0.000000    4.192253
  Cl       -1.042707   -1.294432    5.830983
  Cl        1.042707    1.294432    5.830983
62
1-Pt   S1
  Ru        0.000000    0.000000   -1.470107
  N         1.045988    1.013819   -2.930034
  C         2.309758    0.565073   -3.159279
  C         0.578125    2.081083   -3.596045
  C         3.133433    1.220129   -4.063463
  C         2.701295   -0.629844   -2.403172
  C         1.358972    2.770540   -4.503608
  H        -0.434403    2.382573   -3.379204
  C         2.656286    2.333927   -4.736258
  H         4.136551    0.866775   -4.239659
  N         1.763984   -1.106538   -1.542634
  C         3.931539   -1.261153   -2.528365
  H         0.950186    3.631292   -5.010795
  H         3.292392    2.853470   -5.438014
  C         2.026457   -2.193099   -0.801903
  H         4.671498   -0.880124   -3.213840
  C         4.198634   -2.387873   -1.766858
  H         1.245816   -2.527339   -0.136857
  C         3.232509   -2.863562   -0.891278
  H         5.151742   -2.888328   -1.858261
  H         3.401071   -3.739351   -0.283081
  N        -1.045988   -1.013819   -2.930034
  C        -0.578125   -2.081083   -3.596045
  C        -2.309758   -0.565073   -3.159279
  C        -1.358972   -2.770540   -4.503608
  H         0.434403   -2.382573   -3.379204
  C        -3.133433   -1.220129   -4.063463
  C        -2.701295    0.629844   -2.403172
  H        -0.950186   -3.631292   -5.010795
  C        -2.656286   -2.333927   -4.736258
  H        -4.136551   -0.866775   -4.239659
  C        -3.931539    1.261153   -2.528365
  N        -1.763984    1.106538   -1.542634
  H        -3.292392   -2.853470   -5.438014
  C        -4.198634    2.387873   -1.766858
  H        -4.671498    0.880124   -3.213840
  C        -2.026457    2.193099   -0.801903
  H        -5.151742    2.888328   -1.858261
  C        -3.232509    2.863562   -0.891278
  H        -1.245816    2.527339   -0.136857
  H        -3.401071    3.739351   -0.283081
  N        -0.897169   -1.034169    0.139400
  C        -1.795301   -2.014875    0.157544
  C        -0.459277   -0.526047    1.329672
  H        -2.131006   -2.388462   -0.799661
  C        -2.265184   -2.536510    1.355358
  C         0.459277    0.526047    1.329672
  N        -0.891736   -1.001824    2.542960
  C        -1.778183   -1.994337    2.543591
  H        -2.985834   -3.338645    1.368250
  N         0.891736    1.001824    2.542960
  N         0.897169    1.034169    0.139400
  H        -2.098520   -2.353225    3.510264
  C         1.778183    1.994337    2.543591
  C         1.795301    2.014875    0.157544
  H         2.098520    2.353225    3.510264
  C         2.265184    2.536510    1.355358
  H         2.131006    2.388462   -0.799661
  H         2.985834    3.338645    1.368250
  Pt        0.000000    0.000000    4.094458
  Cl       -1.113568   -1.246802    5.740799
  Cl        1.113568    1.246802    5.740799
62
1-Pt   T1
  Ru        0.000000    0.000000   -1.364724
  N         1.026557    1.052942   -2.840674
  C         2.240771    0.548330   -3.183866
  C         0.577366    2.157052   -3.458484
  C         3.019939    1.164669   -4.157251
  C         2.650742   -0.661548   -2.454744
  C         1.309178    2.812000   -4.432625
  H        -0.392538    2.518905   -3.154579
  C         2.552550    2.306712   -4.787894
  H         3.984581    0.759185   -4.420248
  N         1.767474   -1.108350   -1.523737
  C         3.848833   -1.330556   -2.680563
  H         0.903778    3.699067   -4.897492
  H         3.151194    2.793744   -5.545130
  C         2.067027   -2.204481   -0.809749
  H         4.540788   -0.972602   -3.427045
  C         4.149311   -2.464716   -1.943673
  H         1.333570   -2.522156   -0.084208
  C         3.244235   -2.908996   -0.989282
  H         5.077083   -2.992712   -2.114047
  H         3.437144   -3.787201   -0.390636
  N        -1.026557   -1.052942   -2.840674
  C        -0.577366   -2.157052   -3.458484
  C        -2.240771   -0.548330   -3.183866
  C        -1.309178   -2.812000   -4.432625
  H         0.392538   -2.518905   -3.154579
  C        -3.019939   -1.164669   -4.157251
  C        -2.650742    0.661548   -2.454744
  H        -0.903778   -3.699067   -4.897492
  C        -2.552550   -2.306712   -4.787894
  H        -3.984581   -0.759185   -4.420248
  C        -3.848833    1.330556   -2.680563
  N        -1.767474    1.108350   -1.523737
  H        -3.151194   -2.793744   -5.545130
  C        -4.149311    2.464716   -1.943673
  H        -4.540788    0.972602   -3.427045
  C        -2.067027    2.204481   -0.809749
  H        -5.077083    2.992712   -2.114047
  C        -3.244235    2.908996   -0.989282
  H        -1.333570    2.522156   -0.084208
  H        -3.437144    3.787201   -0.390636
  N        -0.844988   -1.032327    0.260060
  C        -1.719891   -2.055464    0.254677
  C        -0.476811   -0.553043    1.459141
  H        -2.009203   -2.441304   -0.711024
  C        -2.218206   -2.576698    1.433923
  C         0.476811    0.553043    1.459141
  N        -0.917627   -1.010227    2.629345
  C        -1.794690   -2.017227    2.631564
  H        -2.920669   -3.395543    1.422483
  N         0.917627    1.010227    2.629345
  N         0.844988    1.032327    0.260060
  H        -2.146770   -2.355778    3.594423
  C         1.794690    2.017227    2.631564
  C         1.719891    2.055464    0.254677
  H         2.146770    2.355778    3.594423
  C         2.218206    2.576698    1.433923
  H         2.009203    2.441304   -0.711024
  H         2.920669    3.395543    1.422483
  Pt        0.000000    0.000000    4.390767
  Cl       -2.103663    0.068641    5.526055
  Cl        2.103663   -0.068641    5.526055
62
1-Pt   T2
  Ru        0.000000    0.000000   -1.444569
  N         1.039544    1.018848   -2.918221
  C         2.293778    0.558975   -3.169592
  C         0.571990    2.091154   -3.574341
  C         3.108547    1.205976   -4.087936
  C         2.688997   -0.636946   -2.416467
  C         1.343399    2.774159   -4.495627
  H        -0.433447    2.403704   -3.340320
  C         2.631399    2.325184   -4.752308
  H         4.105080    0.842844   -4.280944
  N         1.767708   -1.099891   -1.531003
  C         3.909192   -1.281107   -2.566124
  H         0.933624    3.639562   -4.994155
  H         3.260274    2.838855   -5.464806
  C         2.038866   -2.181992   -0.786000
  H         4.635934   -0.912278   -3.272027
  C         4.184098   -2.404841   -1.802711
  H         1.271970   -2.503015   -0.099146
  C         3.236143   -2.864083   -0.898979
  H         5.130043   -2.914837   -1.913797
  H         3.412135   -3.735671   -0.286908
  N        -1.039544   -1.018848   -2.918221
  C        -0.571990   -2.091154   -3.574341
  C        -2.293778   -0.558975   -3.169592
  C        -1.343399   -2.774159   -4.495627
  H         0.433447   -2.403704   -3.340320
  C        -3.108547   -1.205976   -4.087936
  C        -2.688997    0.636946   -2.416467
  H        -0.933624   -3.639562   -4.994155
  C        -2.631399   -2.325184   -4.752308
  H        -4.105080   -0.842844   -4.280944
  C        -3.909192    1.281107   -2.566124
  N        -1.767708    1.099891   -1.531003
  H        -3.260274   -2.838855   -5.464806
  C        -4.184098    2.404841   -1.802711
  H        -4.635934    0.912278   -3.272027
  C        -2.038866    2.181992   -0.786000
  H        -5.130043    2.914837   -1.913797
  C        -3.236143    2.864083   -0.898979
  H        -1.271970    2.503015   -0.099146
  H        -3.412135    3.735671   -0.286908
  N        -0.883037   -1.037976    0.152799
  C        -1.784238   -2.021304    0.171249
  C        -0.453328   -0.528298    1.349493
  H        -2.116383   -2.396574   -0.786469
  C        -2.255949   -2.539686    1.365013
  C         0.453328    0.528298    1.349493
  N        -0.887492   -1.007607    2.562292
  C        -1.770789   -1.997604    2.559564
  H        -2.976464   -3.341920    1.377308
  N         0.887492    1.007607    2.562292
  N         0.883037    1.037976    0.152799
  H        -2.094106   -2.359343    3.524192
  C         1.770789    1.997604    2.559564
  C         1.784238    2.021304    0.171249
  H         2.094106    2.359343    3.524192
  C         2.255949    2.539686    1.365013
  H         2.116383    2.396574   -0.786469
  H         2.976464    3.341920    1.377308
  Pt        0.000000    0.000000    4.114208
  Cl       -1.103671   -1.256006    5.758893
  Cl        1.103671    1.256006    5.758893
61
1-Au(I)  S0
  Ru       -0.132801   -0.085970   -1.387211
  N         0.381079    1.193316   -2.952598
  C         1.652542    1.070308   -3.416206
  C        -0.429227    2.112820   -3.500333
  C         2.121897    1.889299   -4.438040
  C         2.467317    0.037160   -2.758878
  C        -0.017486    2.953234   -4.519085
  H        -1.429993    2.171337   -3.101266
  C         1.281884    2.840077   -4.995316
  H         3.135253    1.788790   -4.794512
  N         1.852224   -0.637653   -1.753055
  C         3.775660   -0.262775   -3.123841
  H        -0.708438    3.679106   -4.922908
  H         1.638367    3.482702   -5.788164
  C         2.524879   -1.600070   -1.102906
  H         4.253781    0.273827   -3.928571
  C         4.462578   -1.261083   -2.451604
  H         1.995292   -2.109405   -0.312499
  C         3.826609   -1.942069   -1.421963
  H         5.478165   -1.504426   -2.730760
  H         4.322214   -2.727608   -0.870216
  N        -0.968461   -1.413032   -2.769826
  C        -0.290261   -2.343431   -3.460411
  C        -2.306361   -1.283538   -2.969220
  C        -0.903262   -3.186647   -4.369808
  H         0.769876   -2.406455   -3.269924
  C        -2.976784   -2.106126   -3.868793
  C        -2.965851   -0.237631   -2.171646
  H        -0.312444   -3.919853   -4.899627
  C        -2.270821   -3.065530   -4.577018
  H        -4.040351   -2.000038   -4.016114
  C        -4.323133    0.055367   -2.252731
  N        -2.153319    0.455309   -1.331387
  H        -2.782775   -3.708985   -5.278926
  C        -4.855884    1.061247   -1.461942
  H        -4.959846   -0.494117   -2.928676
  C        -2.676449    1.424678   -0.564473
  H        -5.909294    1.296967   -1.519637
  C        -4.018669    1.757661   -0.600500
  H        -1.991745    1.946056    0.086813
  H        -4.389243    2.548922    0.034847
  N        -0.407931   -1.282051    0.307831
  C        -0.904546   -2.530707    0.308153
  C        -0.047930   -0.731381    1.485910
  H        -1.185803   -2.941777   -0.648818
  C        -1.035976   -3.242439    1.479120
  C         0.475994    0.649709    1.395239
  N        -0.152097   -1.373716    2.658905
  C        -0.643537   -2.626036    2.652348
  H        -1.429612   -4.246487    1.484470
  N         0.858740    1.286192    2.484721
  N         0.512162    1.166787    0.144369
  H        -0.718647   -3.126862    3.603796
  C         1.315267    2.529750    2.355751
  C         0.973139    2.423282    0.016493
  H         1.624530    3.034807    3.261119
  C         1.388199    3.149199    1.114698
  H         0.999947    2.831325   -0.982043
  H         1.755195    4.158234    1.004150
  Au        0.400843   -0.604702    4.557516
  Cl        0.942465    0.048719    6.709067
61
1-Au(I)  S1
 Ru       -0.129323   -0.087969   -1.437233
 N         0.388470    1.160588   -3.013031
 C         1.686902    1.088433   -3.409039
 C        -0.447089    2.026937   -3.605735
 C         2.164830    1.923055   -4.410149
 C         2.501858    0.083222   -2.716644
 C        -0.022539    2.880968   -4.605809
 H        -1.467415    2.032589   -3.255982
 C         1.304628    2.828882   -5.009912
 H         3.196789    1.868950   -4.717339
 N         1.865083   -0.610467   -1.736714
 C         3.832117   -0.177755   -3.016906
 H        -0.724741    3.569204   -5.051469
 H         1.668227    3.485420   -5.786984
 C         2.526343   -1.550981   -1.045940
 H         4.331893    0.372593   -3.798075
 C         4.510981   -1.155966   -2.308017
 H         1.972442   -2.068359   -0.278663
 C         3.849509   -1.855371   -1.308003
 H         5.545281   -1.369640   -2.536424
 H         4.342846   -2.625310   -0.734207
 N        -0.978139   -1.373807   -2.835152
 C        -0.288343   -2.249203   -3.581857
 C        -2.330487   -1.299630   -2.948760
 C        -0.916057   -3.111239   -4.460731
 H         0.783001   -2.255443   -3.455701
 C        -3.010854   -2.141004   -3.818574
 C        -2.978526   -0.283437   -2.110462
 H        -0.325087   -3.806686   -5.037309
 C        -2.298396   -3.056359   -4.576835
 H        -4.083917   -2.083148   -3.904294
 C        -4.344655   -0.035422   -2.108458
 N        -2.145596    0.429269   -1.307509
 H        -2.819152   -3.717403   -5.254292
 C        -4.856886    0.949276   -1.278957
 H        -5.001505   -0.602479   -2.748499
 C        -2.644192    1.375758   -0.498726
 H        -5.918222    1.151749   -1.271794
 C        -3.995266    1.667809   -0.461950
 H        -1.937263    1.907698    0.118222
 H        -4.354651    2.443250    0.197542
 N        -0.473167   -1.280203    0.244920
 C        -1.030459   -2.484187    0.245829
 C        -0.078048   -0.693156    1.434869
 H        -1.329876   -2.885255   -0.712147
 C        -1.206824   -3.198500    1.419441
 C         0.474996    0.612326    1.344172
 N        -0.239937   -1.369984    2.627030
 C        -0.787362   -2.586282    2.594898
 H        -1.648320   -4.182017    1.422853
 N         0.903539    1.278408    2.436199
 N         0.557407    1.162263    0.074814
 H        -0.897146   -3.090720    3.543813
 C         1.415058    2.482415    2.278434
 C         1.095155    2.377876   -0.063650
 H         1.744069    2.990407    3.178371
 C         1.542040    3.099108    1.023938
 H         1.153713    2.771420   -1.068731
 H         1.965640    4.084623    0.907304
 Au        0.330177   -0.603563    4.497836
 Cl        0.903568    0.100035    6.630045
61
1-Au(I)   T1
  Ru       -0.114903   -0.082217   -1.413073
  N         0.395093    1.170827   -2.996404
  C         1.680185    1.067561   -3.423602
  C        -0.434081    2.051304   -3.574119
  C         2.151796    1.882182   -4.444342
  C         2.493353    0.055342   -2.737636
  C        -0.016271    2.888566   -4.592275
  H        -1.444924    2.083578   -3.198589
  C         1.297662    2.802804   -5.030504
  H         3.174364    1.801954   -4.776324
  N         1.870292   -0.614110   -1.731602
  C         3.811018   -0.232864   -3.064122
  H        -0.714429    3.589071   -5.025166
  H         1.656162    3.444584   -5.822231
  C         2.533020   -1.553291   -1.039406
  H         4.301552    0.296742   -3.865262
  C         4.491077   -1.211130   -2.355033
  H         1.988601   -2.048110   -0.250998
  C         3.844121   -1.883362   -1.327419
  H         5.516015   -1.444892   -2.604886
  H         4.339612   -2.650984   -0.752295
  N        -0.963625   -1.366035   -2.827855
  C        -0.271251   -2.235593   -3.578061
  C        -2.313029   -1.283755   -2.954763
  C        -0.893458   -3.081139   -4.477230
  H         0.798534   -2.251921   -3.440217
  C        -2.988296   -2.106305   -3.846702
  C        -2.966262   -0.279293   -2.105327
  H        -0.299407   -3.772009   -5.055999
  C        -2.273192   -3.014259   -4.611289
  H        -4.059889   -2.040075   -3.944015
  C        -4.332455   -0.031970   -2.108010
  N        -2.139272    0.423013   -1.287910
  H        -2.789875   -3.660318   -5.306221
  C        -4.850773    0.943131   -1.270478
  H        -4.985212   -0.591721   -2.758618
  C        -2.643202    1.360804   -0.471985
  H        -5.912431    1.144488   -1.267855
  C        -3.994487    1.652951   -0.440843
  H        -1.940555    1.886282    0.154857
  H        -4.357896    2.421116    0.224857
  N        -0.445962   -1.281594    0.256267
  C        -0.992688   -2.493691    0.257381
  C        -0.075515   -0.686685    1.453369
  H        -1.274188   -2.902516   -0.702830
  C        -1.177809   -3.201516    1.428981
  C         0.450257    0.624918    1.363390
  N        -0.239226   -1.364378    2.645190
  C        -0.773898   -2.582806    2.610696
  H        -1.610832   -4.188936    1.432137
  N         0.847268    1.311524    2.456668
  N         0.544005    1.165887    0.083930
  H        -0.887951   -3.088144    3.558539
  C         1.348786    2.514938    2.295363
  C         1.082191    2.387780   -0.055245
  H         1.646990    3.041860    3.195126
  C         1.501185    3.118709    1.030122
  H         1.154847    2.772072   -1.062813
  H         1.919047    4.106715    0.913881
  Au        0.315439   -0.590909    4.519323
  Cl        0.871895    0.119415    6.653344
62
1-Au(III)  S0
  Ru        0.003512   -0.000763   -1.368199
  N         1.024024    1.056757   -2.844149
  C         2.228354    0.542089   -3.206794
  C         0.574397    2.166353   -3.451195
  C         2.992750    1.148443   -4.197442
  C         2.644824   -0.666013   -2.479716
  C         1.294739    2.813780   -4.438446
  H        -0.386404    2.537063   -3.130350
  C         2.524024    2.294183   -4.819677
  H         3.946804    0.732161   -4.480118
  N         1.772622   -1.108572   -1.536990
  C         3.840689   -1.335416   -2.714043
  H         0.890034    3.705511   -4.894190
  H         3.112102    2.773358   -5.589862
  C         2.079041   -2.201767   -0.821081
  H         4.525190   -0.980278   -3.468438
  C         4.149729   -2.465378   -1.973811
  H         1.354285   -2.517565   -0.086544
  C         3.254638   -2.906423   -1.008820
  H         5.076289   -2.993261   -2.150692
  H         3.453229   -3.782402   -0.408674
  N        -1.019287   -1.052453   -2.846347
  C        -0.570343   -2.159037   -3.459843
  C        -2.225503   -0.537593   -3.202460
  C        -1.293846   -2.803847   -4.446928
  H         0.392282   -2.529690   -3.144319
  C        -2.993504   -1.142053   -4.191559
  C        -2.640092    0.668775   -2.470622
  H        -0.889573   -3.693016   -4.908444
  C        -2.525764   -2.284865   -4.820318
  H        -3.949557   -0.726409   -4.468226
  C        -3.835970    1.339703   -2.700745
  N        -1.765347    1.108695   -1.529034
  H        -3.116529   -2.762366   -5.589676
  C        -4.143089    2.466875   -1.955940
  H        -4.521833    0.987651   -3.455773
  C        -2.069521    2.199777   -0.809433
  H        -5.069623    2.996022   -2.129106
  C        -3.245707    2.904666   -0.991673
  H        -1.342380    2.514175   -0.076655
  H        -3.442478    3.778876   -0.388525
  N        -0.821154   -1.059038    0.254116
  C        -1.660706   -2.115600    0.263760
  C        -0.450321   -0.572106    1.439680
  H        -1.959227   -2.504328   -0.697486
  C        -2.106610   -2.662890    1.448935
  C         0.443587    0.567390    1.442809
  N        -0.850185   -1.059462    2.620965
  C        -1.678318   -2.104812    2.647160
  H        -2.776568   -3.507770    1.451563
  N         0.833234    1.056249    2.627040
  N         0.826656    1.051150    0.259921
  H        -1.983339   -2.473982    3.613263
  C         1.665766    2.098110    2.658858
  C         1.672250    2.102880    0.275245
  H         1.960178    2.470333    3.627090
  C         2.110299    2.650081    1.463612
  H         1.981357    2.488424   -0.683969
  H         2.785148    3.491132    1.471253
  Au       -0.017527    0.001699    4.223785
  Cl       -1.052467   -1.269214    5.837601
  Cl        1.000740    1.276010    5.845140
62
1-Au(III)  S1
  Ru       -0.000086    0.000581   -1.564046
  N         1.067107    1.046413   -2.955693
  C         2.364478    0.649152   -3.103331
  C         0.616846    2.144017   -3.586357
  C         3.236479    1.394350   -3.880573
  C         2.737366   -0.576013   -2.387368
  C         1.448968    2.920773   -4.366522
  H        -0.420066    2.396917   -3.435265
  C         2.777674    2.542935   -4.508036
  H         4.264536    1.089209   -3.986640
  N         1.755533   -1.122443   -1.625569
  C         3.992444   -1.166059   -2.449872
  H         1.057233    3.806261   -4.842134
  H         3.454867    3.136923   -5.103413
  C         1.990353   -2.242357   -0.929621
  H         4.769859   -0.728647   -3.055043
  C         4.235322   -2.323305   -1.726975
  H         1.171481   -2.635370   -0.347720
  C         3.219944   -2.874495   -0.958681
  H         5.209019   -2.789271   -1.765187
  H         3.367385   -3.777535   -0.385981
  N        -1.068017   -1.041722   -2.957916
  C        -0.618360   -2.137623   -3.591818
  C        -2.365343   -0.643745   -3.104064
  C        -1.450650   -2.911058   -4.375313
  H         0.418740   -2.390796   -3.442404
  C        -3.237733   -1.386171   -3.883387
  C        -2.737304    0.580025   -2.385519
  H        -1.058961   -3.794535   -4.854728
  C        -2.779118   -2.532292   -4.515595
  H        -4.266009   -1.080972   -3.987445
  C        -3.991450    1.171909   -2.448120
  N        -1.755019    1.124433   -1.623022
  H        -3.456666   -3.124085   -5.112721
  C        -4.232399    2.329840   -1.725745
  H        -4.769381    0.735800   -3.053611
  C        -1.987790    2.245040   -0.927524
  H        -5.205155    2.797701   -1.764483
  C        -3.216033    2.879821   -0.957790
  H        -1.168506    2.636209   -0.344936
  H        -3.361961    3.783640   -0.385950
  N        -0.899721   -0.995982    0.068293
  C        -1.802991   -1.989126    0.031866
  C        -0.491728   -0.555391    1.260983
  H        -2.118829   -2.333007   -0.939761
  C        -2.290290   -2.539386    1.199645
  C         0.495976    0.542968    1.262951
  N        -0.924996   -1.037137    2.413858
  C        -1.824305   -2.026091    2.399502
  H        -3.012365   -3.339738    1.172905
  N         0.931119    1.018907    2.417606
  N         0.901494    0.990037    0.071688
  H        -2.158493   -2.392464    3.358546
  C         1.831998    2.006494    2.406779
  C         1.805337    1.982813    0.038939
  H         2.167457    2.368549    3.367006
  C         2.296694    2.525083    1.208861
  H         2.118502    2.332422   -0.931531
  H         3.018910    3.325262    1.185079
  Au       -0.004617   -0.006946    4.205608
  Cl       -1.229519   -1.338245    5.816815
  Cl        1.190738    1.337522    5.825964
62
1-Au(III)   T1
 Ru       -0.002199    0.003759   -1.428890
 N         1.014952    1.040854   -2.898485
 C         2.270215    0.586725   -3.172665
 C         0.520665    2.100779   -3.559999
 C         3.054691    1.227885   -4.119037
 C         2.691094   -0.598603   -2.419456
 C         1.265220    2.775048   -4.508054
 H        -0.481635    2.409451   -3.310014
 C         2.550179    2.331714   -4.790256
 H         4.048647    0.869351   -4.333153
 N         1.783066   -1.072375   -1.524798
 C         3.917064   -1.229328   -2.577286
 H         0.835573    3.628166   -5.011035
 H         3.155774    2.837234   -5.528622
 C         2.071792   -2.149707   -0.779141
 H         4.634593   -0.854073   -3.289524
 C         4.210773   -2.348288   -1.813326
 H         1.315829   -2.480723   -0.084110
 C         3.276164   -2.817069   -0.900440
 H         5.161709   -2.847479   -1.931087
 H         3.466608   -3.684990   -0.287282
 N        -1.002036   -1.014743   -2.922997
 C        -0.503450   -2.070248   -3.588129
 C        -2.251445   -0.552342   -3.209888
 C        -1.237325   -2.731406   -4.553504
 H         0.494092   -2.385283   -3.327840
 C        -3.025176   -1.180649   -4.173466
 C        -2.678984    0.625370   -2.448595
 H        -0.804308   -3.581338   -5.059314
 C        -2.516607   -2.280782   -4.847279
 H        -4.014818   -0.816434   -4.397136
 C        -3.896265    1.268400   -2.622294
 N        -1.784301    1.080826   -1.530709
 H        -3.114727   -2.778302   -5.596887
 C        -4.195851    2.379252   -1.848986
 H        -4.602171    0.909810   -3.354238
 C        -2.079604    2.148983   -0.775017
 H        -5.139657    2.889314   -1.979979
 C        -3.276625    2.827064   -0.910756
 H        -1.334119    2.464498   -0.061726
 H        -3.472687    3.688072   -0.290069
 N        -0.887601   -1.021489    0.202917
 C        -1.789388   -2.018769    0.163959
 C        -0.496330   -0.576946    1.405371
 H        -2.100910   -2.361667   -0.810335
 C        -2.278181   -2.571473    1.331696
 C         0.469628    0.529531    1.420043
 N        -0.932414   -1.062906    2.556861
 C        -1.818691   -2.061852    2.537627
 H        -2.996562   -3.374956    1.303055
 N         0.897409    0.992082    2.584707
 N         0.868083    0.999251    0.229775
 H        -2.146139   -2.434013    3.497369
 C         1.781400    1.993046    2.591787
 C         1.769035    1.998223    0.217359
 H         2.101900    2.345848    3.561121
 C         2.248046    2.528188    1.399587
 H         2.088348    2.360152   -0.747562
 H         2.965312    3.333174    1.393073
 Au       -0.018768   -0.055836    4.379018
 Cl       -1.223456   -1.422700    5.974851
 Cl        1.184570    1.274726    6.008673
62
1-Hg   S0
 Ru        0.000000    0.000000   -1.779093
 N         0.875650    1.176572   -3.266072
 C         2.137567    0.821279   -3.624520
 C         0.287585    2.213855   -3.882485
 C         2.820591    1.518277   -4.616174
 C         2.705529   -0.320618   -2.891128
 C         0.918906    2.943720   -4.873780
 H        -0.713757    2.458696   -3.563558
 C         2.207448    2.587899   -5.248330
 H         3.822668    1.230035   -4.892676
 N         1.899927   -0.861428   -1.939794
 C         3.972673   -0.841599   -3.132505
 H         0.401898    3.771398   -5.337289
 H         2.730026    3.135924   -6.019986
 C         2.346374   -1.900933   -1.217399
 H         4.602325   -0.411582   -3.895730
 C         4.423776   -1.920054   -2.388106
 H         1.672471   -2.295442   -0.472824
 C         3.598029   -2.457722   -1.410189
 H         5.405759   -2.333529   -2.570667
 H         3.907792   -3.296744   -0.804288
 N        -0.875650   -1.176572   -3.266072
 C        -0.287585   -2.213855   -3.882485
 C        -2.137567   -0.821279   -3.624520
 C        -0.918906   -2.943720   -4.873780
 H         0.713757   -2.458696   -3.563558
 C        -2.820591   -1.518277   -4.616174
 C        -2.705529    0.320618   -2.891128
 H        -0.401898   -3.771398   -5.337289
 C        -2.207448   -2.587899   -5.248330
 H        -3.822668   -1.230035   -4.892676
 C        -3.972673    0.841599   -3.132505
 N        -1.899927    0.861428   -1.939794
 H        -2.730026   -3.135924   -6.019986
 C        -4.423776    1.920054   -2.388106
 H        -4.602325    0.411582   -3.895730
 C        -2.346374    1.900933   -1.217399
 H        -5.405759    2.333529   -2.570667
 C        -3.598029    2.457722   -1.410189
 H        -1.672471    2.295442   -0.472824
 H        -3.907792    3.296744   -0.804288
 N        -0.653056   -1.146714   -0.157207
 C        -1.319950   -2.315049   -0.197506
 C        -0.365539   -0.641458    1.060783
 H        -1.546408   -2.709645   -1.176009
 C        -1.686557   -2.970532    0.960370
 C         0.365539    0.641458    1.060783
 N        -0.693399   -1.217385    2.208082
 C        -1.349617   -2.377021    2.169019
 H        -2.217017   -3.909679    0.922343
 N         0.693399    1.217385    2.208082
 N         0.653056    1.146714   -0.157207
 H        -1.603603   -2.828684    3.117580
 C         1.349617    2.377021    2.169019
 C         1.319950    2.315049   -0.197506
 H         1.603603    2.828684    3.117580
 C         1.686557    2.970532    0.960370
 H         1.546408    2.709645   -1.176009
 H         2.217017    3.909679    0.922343
 Hg        0.000000    0.000000    4.380130
 Cl       -2.050704    1.149465    4.871304
 Cl        2.050704   -1.149465    4.871304
62
1-Hg   S1
  Ru        0.000000    0.000000   -1.861579
  N         0.883613    1.146197   -3.345815
  C         2.191727    0.869630   -3.593698
  C         0.264815    2.128609   -4.018752
  C         2.903518    1.613919   -4.524464
  C         2.755155   -0.248545   -2.827604
  C         0.927691    2.900191   -4.954094
  H        -0.775592    2.294311   -3.786906
  C         2.267726    2.639788   -5.205904
  H         3.942312    1.396915   -4.715297
  N         1.906773   -0.835397   -1.943019
  C         4.056982   -0.709934   -2.969512
  H         0.396055    3.686857   -5.467645
  H         2.814606    3.226909   -5.929405
  C         2.328069   -1.864424   -1.193422
  H         4.726140   -0.243356   -3.674799
  C         4.487667   -1.779400   -2.200701
  H         1.612477   -2.290032   -0.507629
  C         3.611571   -2.367762   -1.299594
  H         5.497506   -2.148808   -2.306299
  H         3.908727   -3.203474   -0.683969
  N        -0.883613   -1.146197   -3.345815
  C        -0.264815   -2.128609   -4.018752
  C        -2.191727   -0.869630   -3.593698
  C        -0.927691   -2.900191   -4.954094
  H         0.775592   -2.294311   -3.786906
  C        -2.903518   -1.613919   -4.524464
  C        -2.755155    0.248545   -2.827604
  H        -0.396055   -3.686857   -5.467645
  C        -2.267726   -2.639788   -5.205904
  H        -3.942312   -1.396915   -4.715297
  C        -4.056982    0.709934   -2.969512
  N        -1.906773    0.835397   -1.943019
  H        -2.814606   -3.226909   -5.929405
  C        -4.487667    1.779400   -2.200701
  H        -4.726140    0.243356   -3.674799
  C        -2.328069    1.864424   -1.193422
  H        -5.497506    2.148808   -2.306299
  C        -3.611571    2.367762   -1.299594
  H        -1.612477    2.290032   -0.507629
  H        -3.908727    3.203474   -0.683969
  N        -0.720654   -1.131973   -0.254175
  C        -1.469543   -2.234108   -0.289363
  C        -0.383882   -0.594584    0.973332
  H        -1.722536   -2.618604   -1.267711
  C        -1.891425   -2.863483    0.868380
  C         0.383882    0.594584    0.973332
  N        -0.779933   -1.177491    2.136373
  C        -1.506852   -2.278527    2.080920
  H        -2.488150   -3.761388    0.833265
  N         0.779933    1.177491    2.136373
  N         0.720654    1.131973   -0.254175
  H        -1.798565   -2.715403    3.028159
  C         1.506852    2.278527    2.080920
  C         1.469543    2.234108   -0.289363
  H         1.798565    2.715403    3.028159
  C         1.891425    2.863483    0.868380
  H         1.722536    2.618604   -1.267711
  H         2.488150    3.761388    0.833265
  Hg        0.000000    0.000000    4.169844
  Cl       -1.937843    1.275004    4.916993
  Cl        1.937843   -1.275004    4.916993
62
1-Hg   T1
  Ru        0.000000    0.000000   -1.843848
  N         0.885502    1.150069   -3.337892
  C         2.187879    0.862369   -3.596554
  C         0.273015    2.141148   -4.001662
  C         2.901066    1.602508   -4.530072
  C         2.749279   -0.260187   -2.834347
  C         0.936111    2.909543   -4.940538
  H        -0.763853    2.317717   -3.761389
  C         2.270969    2.636897   -5.204331
  H         3.936603    1.376373   -4.727952
  N         1.907962   -0.835822   -1.935724
  C         4.044430   -0.734895   -2.991525
  H         0.407972    3.703255   -5.447002
  H         2.818304    3.221336   -5.929719
  C         2.330883   -1.864152   -1.185326
  H         4.708043   -0.278293   -3.708436
  C         4.476431   -1.804010   -2.222701
  H         1.620979   -2.280072   -0.488198
  C         3.608235   -2.379191   -1.305717
  H         5.481391   -2.183039   -2.340749
  H         3.906531   -3.213594   -0.689170
  N        -0.885502   -1.150069   -3.337892
  C        -0.273015   -2.141148   -4.001662
  C        -2.187879   -0.862369   -3.596554
  C        -0.936111   -2.909543   -4.940538
  H         0.763853   -2.317717   -3.761389
  C        -2.901066   -1.602508   -4.530072
  C        -2.749279    0.260187   -2.834347
  H        -0.407972   -3.703255   -5.447002
  C        -2.270969   -2.636897   -5.204331
  H        -3.936603   -1.376373   -4.727952
  C        -4.044430    0.734895   -2.991525
  N        -1.907962    0.835822   -1.935724
  H        -2.818304   -3.221336   -5.929719
  C        -4.476431    1.804010   -2.222701
  H        -4.708043    0.278293   -3.708436
  C        -2.330883    1.864152   -1.185326
  H        -5.481391    2.183039   -2.340749
  C        -3.608235    2.379191   -1.305717
  H        -1.620979    2.280072   -0.488198
  H        -3.906531    3.213594   -0.689170
  N        -0.703701   -1.135445   -0.251892
  C        -1.447477   -2.246600   -0.287714
  C        -0.372666   -0.599213    0.982502
  H        -1.698904   -2.629688   -1.266930
  C        -1.859454   -2.880946    0.865235
  C         0.372666    0.599213    0.982502
  N        -0.758162   -1.194319    2.143805
  C        -1.473354   -2.298640    2.084613
  H        -2.448413   -3.783939    0.829092
  N         0.758162    1.194319    2.143805
  N         0.703701    1.135445   -0.251892
  H        -1.757239   -2.745850    3.029356
  C         1.473354    2.298640    2.084613
  C         1.447477    2.246600   -0.287714
  H         1.757239    2.745850    3.029356
  C         1.859454    2.880946    0.865235
  H         1.698904    2.629688   -1.266930
  H         2.448413    3.783939    0.829092
  Hg        0.000000    0.000000    4.187584
  Cl       -1.984388    1.208800    4.910847
  Cl        1.984388   -1.208800    4.910847
62
1-Pb   S0
  Ru        0.154541   -0.132943   -1.265835
  N         0.896406    0.541312   -3.094964
  C         2.222514    0.332191   -3.304087
  C         0.176111    1.173372   -4.035037
  C         2.839258    0.771302   -4.471401
  C         2.929547   -0.359848   -2.215334
  C         0.735451    1.631402   -5.214544
  H        -0.872356    1.314790   -3.822568
  C         2.090754    1.426998   -5.436045
  H         3.894830    0.609677   -4.623927
  N         2.176831   -0.643431   -1.120383
  C         4.270839   -0.724570   -2.274258
  H         0.113116    2.138605   -5.937727
  H         2.560876    1.775858   -6.344792
  C         2.747107   -1.269839   -0.078611
  H         4.856966   -0.504402   -3.152999
  C         4.849641   -1.381840   -1.200738
  H         2.110209   -1.467932    0.770100
  C         4.075732   -1.655948   -0.080828
  H         5.889480   -1.674914   -1.239985
  H         4.485373   -2.163882    0.780452
  N        -0.424630   -1.922908   -2.173208
  C         0.374189   -2.980596   -2.389178
  C        -1.719431   -1.977194   -2.582215
  C        -0.070496   -4.134044   -3.010037
  H         1.394425   -2.892449   -2.049018
  C        -2.221221   -3.110954   -3.212836
  C        -2.524728   -0.777798   -2.303559
  H         0.613657   -4.957362   -3.158897
  C        -1.392272   -4.199896   -3.429384
  H        -3.250585   -3.144588   -3.533364
  C        -3.872900   -0.663023   -2.627513
  N        -1.866323    0.239331   -1.687943
  H        -1.773774   -5.085035   -3.918912
  C        -4.558625    0.498437   -2.308704
  H        -4.386443   -1.473965   -3.120341
  C        -2.538058    1.359698   -1.379282
  H        -5.606784    0.596179   -2.554761
  C        -3.880344    1.526914   -1.668450
  H        -1.981919    2.142294   -0.887463
  H        -4.372388    2.447575   -1.389942
  N        -0.437729   -0.640802    0.672794
  C        -0.827351   -1.844414    1.129337
  C        -0.510057    0.397517    1.531664
  H        -0.763721   -2.669732    0.436679
  C        -1.287740   -2.003011    2.420687
  C         0.002627    1.681909    1.022732
  N        -0.967956    0.322788    2.772341
  C        -1.359300   -0.870709    3.221942
  H        -1.594900   -2.971084    2.784779
  N        -0.009944    2.764248    1.796890
  N         0.478654    1.654445   -0.237818
  H        -1.735553   -0.915594    4.234439
  C         0.541221    3.882906    1.319196
  C         1.043168    2.779431   -0.713810
  H         0.504088    4.753725    1.957276
  C         1.108332    3.922205    0.053047
  H         1.423261    2.741746   -1.722513
  H         1.560713    4.823569   -0.329370
  Pb       -1.544685    2.781764    3.941649
  Cl       -3.462912    2.690720    2.103599
  Cl       -1.294786    5.501786    3.788471
62
1-Pb   S1
  Ru       -0.035719   -0.133668   -1.374924
  N         0.799675    0.464047   -3.180039
  C         2.157450    0.413018   -3.235460
  C         0.102331    0.906671   -4.237540
  C         2.832130    0.839802   -4.371192
  C         2.818601   -0.128265   -2.042019
  C         0.724371    1.341950   -5.392299
  H        -0.971827    0.917015   -4.140656
  C         2.110570    1.311631   -5.455990
  H         3.908902    0.804095   -4.409834
  N         1.990103   -0.491620   -1.028065
  C         4.194005   -0.277430   -1.918474
  H         0.125841    1.696874   -6.217474
  H         2.627417    1.648235   -6.343048
  C         2.502324   -0.999672    0.103126
  H         4.847458    0.013478   -2.725125
  C         4.720115   -0.804448   -0.750338
  H         1.799397   -1.273224    0.873673
  C         3.862408   -1.175053    0.276256
  H         5.788815   -0.922893   -0.643955
  H         4.231753   -1.591420    1.201195
  N        -0.506762   -1.948480   -2.264801
  C         0.350610   -2.971059   -2.402052
  C        -1.788004   -2.070430   -2.701354
  C        -0.035049   -4.174594   -2.961154
  H         1.356557   -2.811044   -2.047079
  C        -2.225587   -3.256096   -3.275531
  C        -2.628476   -0.880503   -2.523865
  H         0.683425   -4.975826   -3.044943
  C        -1.343190   -4.317399   -3.402549
  H        -3.243358   -3.351559   -3.617935
  C        -3.939563   -0.782389   -2.969342
  N        -2.034794    0.162013   -1.885433
  H        -1.675262   -5.245860   -3.844089
  C        -4.644404    0.391859   -2.756586
  H        -4.403042   -1.609634   -3.482666
  C        -2.724526    1.290710   -1.663387
  H        -5.662347    0.481844   -3.107362
  C        -4.030947    1.443448   -2.090815
  H        -2.205161    2.081720   -1.145424
  H        -4.547179    2.372854   -1.903267
  N        -0.694809   -0.632414    0.547256
  C        -1.252593   -1.767737    0.963314
  C        -0.467451    0.371399    1.468635
  H        -1.427374   -2.527159    0.213854
  C        -1.574353   -1.971366    2.294935
  C         0.060539    1.588527    0.981448
  N        -0.733608    0.208817    2.789264
  C        -1.270258   -0.934768    3.183063
  H        -2.020832   -2.895052    2.627990
  N         0.339614    2.631108    1.820947
  N         0.296858    1.673433   -0.377774
  H        -1.467762   -1.038778    4.243603
  C         0.812831    3.750458    1.291499
  C         0.788714    2.802939   -0.880989
  H         1.015103    4.557768    1.983341
  C         1.047700    3.899095   -0.076946
  H         0.969385    2.823323   -1.946743
  H         1.428831    4.820031   -0.489083
  Pb        0.014425    2.299460    4.334950
  Cl       -2.536689    3.001328    4.014245
  Cl        0.792675    4.960877    4.550498
62
1-Pb   T1
 Ru       -0.063476   -0.135418   -1.364298
 N         0.786372    0.450484   -3.179411
 C         2.143762    0.414771   -3.226031
 C         0.091184    0.882713   -4.242178
 C         2.821032    0.844572   -4.358835
 C         2.804107   -0.111873   -2.024718
 C         0.715481    1.323408   -5.393967
 H        -0.983675    0.880837   -4.154074
 C         2.101793    1.307220   -5.449380
 H         3.898302    0.819904   -4.390608
 N         1.975130   -0.476405   -1.013112
 C         4.180318   -0.247637   -1.895191
 H         0.117615    1.670407   -6.222965
 H         2.620898    1.647535   -6.333729
 C         2.487800   -0.973877    0.122323
 H         4.833517    0.042798   -2.702203
 C         4.707829   -0.761173   -0.721611
 H         1.785618   -1.254915    0.890565
 C         3.849386   -1.133707    0.302887
 H         5.777224   -0.869192   -0.610614
 H         4.218079   -1.542255    1.231670
 N        -0.521722   -1.961554   -2.244776
 C         0.330428   -2.989879   -2.359046
 C        -1.790749   -2.074930   -2.715560
 C        -0.047353   -4.190083   -2.932113
 H         1.326948   -2.837942   -1.974437
 C        -2.222095   -3.257187   -3.302367
 C        -2.630579   -0.881849   -2.554019
 H         0.667958   -4.996070   -2.997568
 C        -1.343925   -4.324038   -3.408433
 H        -3.232159   -3.346455   -3.668717
 C        -3.934863   -0.782097   -3.017766
 N        -2.046494    0.161925   -1.906084
 H        -1.670552   -5.250218   -3.858992
 C        -4.641769    0.392665   -2.814640
 H        -4.392545   -1.609118   -3.536333
 C        -2.738015    1.293000   -1.696607
 H        -5.655095    0.482095   -3.178585
 C        -4.037327    1.446167   -2.142990
 H        -2.225002    2.082262   -1.170162
 H        -4.556446    2.375424   -1.963501
 N        -0.698558   -0.628224    0.538093
 C        -1.280579   -1.759512    0.956734
 C        -0.438536    0.365500    1.474325
 H        -1.488175   -2.505412    0.202365
 C        -1.574267   -1.971011    2.285687
 C         0.077535    1.583985    0.988842
 N        -0.672319    0.183186    2.799716
 C        -1.219707   -0.950914    3.187770
 H        -2.032545   -2.888655    2.619312
 N         0.385233    2.617816    1.829176
 N         0.268704    1.678385   -0.377576
 H        -1.389045   -1.072149    4.251312
 C         0.844620    3.738970    1.296813
 C         0.744617    2.814849   -0.885285
 H         1.072673    4.539675    1.988127
 C         1.033903    3.899799   -0.080099
 H         0.888707    2.846006   -1.956534
 H         1.404039    4.824013   -0.494740
 Pb        0.112698    2.275481    4.352859
 Cl       -2.439754    2.982976    4.066294
 Cl        0.903824    4.924906    4.570476
