129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.249425400669
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  H      -4.818050     -2.368114      5.945505
  H      -4.766673     -1.562209      4.532370
  H      -3.389060     -1.878674      5.339280
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.481801795789
  N      -2.572332     -3.612787      2.610037
  C      -1.604590     -4.643202      2.308604
  C      -1.901565     -5.972017      3.045624
  N      -3.322418     -6.115399      3.392571
  C      -4.114484     -6.360605      2.179756
  C      -5.584039     -5.999995      2.387046
  N      -5.766999     -4.609596      2.816303
  Mo     -4.106199     -4.116969      4.038750
  N      -3.781120     -5.112651      5.826537
  C      -3.964744     -6.542364      5.772656
  C      -3.526923     -7.168954      4.405017
  H      -5.034776     -6.751648      5.917548
  H      -3.447272     -7.050364      6.591172
  H      -4.306721     -7.855262      4.067726
  H      -2.613663     -7.757117      4.527973
  H      -6.112801     -6.195207      1.441859
  H      -5.984773     -6.696559      3.141928
  H      -3.712449     -5.706966      1.410195
  H      -4.034263     -7.403212      1.844584
  H      -0.583443     -4.322033      2.605393
  H      -1.563422     -4.832928      1.229931
  H      -1.327912     -5.973453      3.972647
  H      -1.560623     -6.814526      2.429432
  C      -0.956604      2.700703      2.208516
  C      -2.362662      2.834661      1.629021
  C      -3.456302      2.571888      2.659634
  O      -3.455614      1.191349      3.164794
  C      -4.081637      0.270453      2.410121
  O      -4.663381      0.541609      1.369288
  N      -4.120439     -0.971188      3.001341
  C      -4.245389     -2.111982      2.113969
  C      -2.930900     -2.679340      1.532222
  C      -3.281003     -3.309790      0.138035
  C      -2.142532     -3.296244     -0.886373
  C      -1.781747     -1.855603     -1.264069
  C      -1.971352     -0.911961     -0.067423
  C      -1.796932     -1.644960      1.264419
  C      -8.762598     -2.023392     11.436847
  C      -8.909199     -2.487235      9.987590
  C      -7.595648     -3.063192      9.469366
  O      -7.818997     -3.633033      8.136589
  C      -6.891255     -3.635060      7.211219
  O      -5.742120     -3.182892      7.305036
  N      -7.381779     -4.159147      6.049880
  C      -6.626521     -4.771399      4.987085
  C      -7.035956     -4.409626      3.545920
  C      -8.241686     -5.267291      3.080005
  C      -8.846651     -4.728043      1.785196
  C      -9.571504     -3.402462      2.049014
  C      -8.987849     -2.708290      3.284959
  C      -7.472685     -2.914948      3.417961
  C      -2.422040      3.517864      7.085384
  C      -3.223977      2.275514      6.700280
  C      -2.320286      1.185187      6.131255
  O      -3.097285      0.001945      5.811161
  C      -2.333556     -1.056015      5.269238
  O      -1.435037     -0.860401      4.423335
  N      -2.695263     -2.210506      5.820244
  C      -2.119796     -3.473972      5.477832
  C      -2.527170     -4.615906      6.444016
  C      -2.796356     -4.117841      7.895397
  C      -1.495717     -3.854904      8.654241
  C      -0.742801     -5.161603      8.945528
  C      -1.135090     -6.240494      7.934408
  C      -1.345114     -5.634068      6.542402
  H      -0.788333      3.454332      2.973923
  H      -0.218087      2.830776      1.422427
  H      -0.818494      1.711029      2.658646
  H      -2.503701      2.142056      0.794848
  H      -2.514807      3.850689      1.260916
  H      -4.447990      2.756500      2.236914
  H      -3.307466      3.161787      3.566312
  H      -3.312425     -1.204721      3.566464
  H      -4.995855     -1.876676      1.333440
  H      -4.533435     -3.014088      2.692189
  H      -3.671467     -4.321766      0.282210
  H      -4.107572     -2.728804     -0.283837
  H      -2.464327     -3.843342     -1.773252
  H      -1.266413     -3.804556     -0.480433
  H      -0.745260     -1.822851     -1.598210
  H      -2.413117     -1.513371     -2.083656
  H      -2.972620     -0.466081     -0.073810
  H      -1.251753     -0.093659     -0.115100
  H      -0.843833     -2.183683      1.267919
  H      -1.727798     -0.926829      2.093940
  H      -7.996458     -1.255749     11.520160
  H      -8.496185     -2.858552     12.078898
  H      -9.708712     -1.611277     11.775557
  H      -9.210441     -1.655386      9.346630
  H      -9.670653     -3.265626      9.921345
  H      -7.251486     -3.886339     10.103626
  H      -6.798180     -2.315198      9.389219
  H      -8.332426     -4.476594      6.171762
  H      -6.704605     -5.863923      5.107271
  H      -5.571020     -4.415712      5.024636
  H      -7.952112     -6.308804      2.952204
  H      -8.994204     -5.242580      3.871390
  H      -9.538430     -5.459182      1.369660
  H      -8.033711     -4.581137      1.067765
  H      -9.470581     -2.750055      1.181608
  H     -10.633564     -3.577387      2.216942
  H      -9.463310     -3.074776      4.197574
  H      -9.177568     -1.633021      3.238380
  H      -7.148936     -2.339564      4.292269
  H      -6.979958     -2.476659      2.534384
  H      -3.099815      4.274712      7.470681
  H      -1.899866      3.918476      6.220584
  H      -1.694013      3.272614      7.854316
  H      -3.742098      1.862699      7.571034
  H      -3.980901      2.510499      5.944361
  H      -1.554608      0.885458      6.858916
  H      -1.818168      1.510930      5.214243
  H      -3.749462     -2.421664      5.504423
  H      -1.017966     -3.367304      5.347923
  H      -2.506305     -3.903430      4.507422
  H      -3.404404     -3.206030      7.864585
  H      -3.395491     -4.871879      8.412815
  H      -0.893412     -3.174456      8.037567
  H      -1.721955     -3.327308      9.581478
  H      -0.979781     -5.509502      9.950261
  H       0.329841     -4.975071      8.897654
  H      -2.050762     -6.741564      8.253441
  H      -0.348283     -6.992789      7.871540
  H      -1.482123     -6.444690      5.827414
  H      -0.424370     -5.111769      6.259460
  N      -4.326705     -2.271741      5.082997
  H      -4.873786     -2.365924      5.946055
  H      -4.786253     -1.550879      4.523680
  H      -3.361425     -1.868697      5.381111
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.644979530172
  N      -2.582868     -3.603406      2.610146
  C      -1.606486     -4.627379      2.307464
  C      -1.892855     -5.955562      3.044928
  N      -3.315320     -6.108039      3.392389
  C      -4.106484     -6.361529      2.177118
  C      -5.576022     -6.015238      2.387610
  N      -5.767260     -4.625632      2.819652
  Mo     -4.112156     -4.112307      4.042399
  N      -3.774461     -5.111389      5.829148
  C      -3.955219     -6.542977      5.772938
  C      -3.515633     -7.164567      4.405673
  H      -5.024427     -6.757045      5.919566
  H      -3.434207     -7.050517      6.591110
  H      -4.292642     -7.854172      4.065428
  H      -2.598152     -7.748581      4.526453
  H      -6.105154     -6.214064      1.442230
  H      -5.970846     -6.718264      3.140899
  H      -3.708781     -5.705379      1.405243
  H      -4.015617     -7.404911      1.843447
  H      -0.587006     -4.299434      2.601134
  H      -1.567427     -4.817675      1.227854
  H      -1.319662     -5.953528      3.973122
  H      -1.546736     -6.798604      2.430651
  C      -0.994107      2.723715      2.195684
  C      -2.400310      2.864964      1.615565
  C      -3.495110      2.594625      2.641351
  O      -3.491164      1.210802      3.130089
  C      -4.115331      0.293587      2.368990
  O      -4.704078      0.558290      1.330107
  N      -4.139346     -0.948668      2.969044
  C      -4.261953     -2.106275      2.100687
  C      -2.944800     -2.675413      1.524869
  C      -3.289398     -3.317192      0.134359
  C      -2.146936     -3.305444     -0.885941
  C      -1.788084     -1.864622     -1.270584
  C      -1.984986     -0.913635     -0.079120
  C      -1.813301     -1.640117      1.257542
  C      -8.792480     -1.997446     11.423576
  C      -8.944118     -2.481131      9.980610
  C      -7.629704     -3.049639      9.461051
  O      -7.858269     -3.636427      8.138340
  C      -6.923578     -3.632803      7.211119
  O      -5.783073     -3.162036      7.314288
  N      -7.403625     -4.171425      6.049720
  C      -6.635998     -4.781564      4.991365
  C      -7.040537     -4.427641      3.547231
  C      -8.239799     -5.289650      3.077143
  C      -8.839140     -4.751964      1.778326
  C      -9.566618     -3.424511      2.036903
  C      -8.989682     -2.726106      3.275248
  C      -7.474874     -2.933008      3.413956
  C      -2.335879      3.532510      7.106721
  C      -3.145059      2.292402      6.728183
  C      -2.246285      1.197573      6.166041
  O      -3.035058      0.019125      5.854357
  C      -2.284088     -1.038173      5.314907
  O      -1.391378     -0.851414      4.471558
  N      -2.660956     -2.211505      5.864335
  C      -2.103629     -3.475077      5.497968
  C      -2.516642     -4.623219      6.453648
  C      -2.786957     -4.135631      7.906938
  C      -1.485874     -3.883717      8.670277
  C      -0.738224     -5.197216      8.951568
  C      -1.132937     -6.266835      7.929570
  C      -1.338210     -5.647876      6.542274
  H      -0.824547      3.471250      2.970329
  H      -0.251651      2.860275      1.411133
  H      -0.856792      1.729268      2.637189
  H      -2.541167      2.179686      0.773713
  H      -2.551715      3.885658      1.254255
  H      -4.487409      2.784754      2.220448
  H      -3.346378      3.174583      3.556609
  H      -3.321960     -1.158643      3.532321
  H      -5.011947     -1.884141      1.319865
  H      -4.547458     -3.007242      2.682660
  H      -3.676569     -4.330648      0.282981
  H      -4.117979     -2.742121     -0.294557
  H      -2.463389     -3.860432     -1.772082
  H      -1.269304     -3.810127     -0.474394
  H      -0.748589     -1.830842     -1.602021
  H      -2.416970     -1.528892     -2.097438
  H      -2.987940     -0.469972     -0.093397
  H      -1.267266     -0.091567     -0.129298
  H      -0.857799     -2.177320      1.266761
  H      -1.748496     -0.919380      2.084801
  H      -8.032206     -1.219424     11.493170
  H      -8.512341     -2.822962     12.076402
  H      -9.741582     -1.589444     11.766226
  H      -9.258597     -1.659080      9.330805
  H      -9.700535     -3.268133      9.928466
  H      -7.271800     -3.862216     10.103237
  H      -6.840630     -2.293690      9.366436
  H      -8.353086     -4.501698      6.166609
  H      -6.700577     -5.874410      5.114716
  H      -5.585212     -4.418685      5.035848
  H      -7.946793     -6.332467      2.952445
  H      -8.997674     -5.266481      3.866041
  H      -9.528549     -5.485896      1.358616
  H      -8.022420     -4.605764      1.062943
  H      -9.461769     -2.772619      1.167151
  H     -10.631812     -3.599712      2.198035
  H      -9.470855     -3.091215      4.187490
  H      -9.181138     -1.649856      3.226096
  H      -7.150623     -2.355778      4.288223
  H      -6.978626     -2.499907      2.530545
  H      -3.009136      4.298219      7.488560
  H      -1.809890      3.927005      6.238260
  H      -1.607039      3.288165      7.878575
  H      -3.667462      1.887548      7.601833
  H      -3.899821      2.529386      5.968190
  H      -1.479791      0.896603      6.893733
  H      -1.744624      1.517592      5.245588
  H      -3.746853     -2.431180      5.539074
  H      -1.004792     -3.376820      5.364664
  H      -2.494647     -3.896497      4.521460
  H      -3.392361     -3.222236      7.882177
  H      -3.390503     -4.893247      8.416977
  H      -0.877305     -3.200646      8.061095
  H      -1.710666     -3.361491      9.602850
  H      -0.978407     -5.553418      9.954849
  H       0.337578     -5.015860      8.908474
  H      -2.052560     -6.767415      8.243883
  H      -0.349447     -7.024820      7.862117
  H      -1.477005     -6.452221      5.818672
  H      -0.413768     -5.127060      6.264307
  N      -4.369906     -2.265403      5.084748
  H      -4.937800     -2.364444      5.944148
  H      -4.814857     -1.541523      4.512321
  H      -3.347155     -1.850480      5.412867
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.766706003336
  N      -2.594284     -3.596907      2.608592
  C      -1.609912     -4.614916      2.303479
  C      -1.885774     -5.942204      3.041148
  N      -3.309674     -6.102942      3.389850
  C      -4.100737     -6.364473      2.172448
  C      -5.569641     -6.032103      2.387909
  N      -5.767338     -4.643455      2.823765
  Mo     -4.117784     -4.109407      4.045219
  N      -3.766116     -5.111350      5.830286
  C      -3.945641     -6.544934      5.771532
  C      -3.505694     -7.162079      4.404652
  H      -5.014054     -6.763007      5.920562
  H      -3.421211     -7.052382      6.589130
  H      -4.280409     -7.854502      4.061732
  H      -2.584110     -7.742255      4.522366
  H      -6.100434     -6.233672      1.442876
  H      -5.958520     -6.741889      3.139302
  H      -3.707380     -5.706210      1.398054
  H      -3.999232     -7.408560      1.840426
  H      -0.591668     -4.280938      2.592947
  H      -1.574391     -4.805480      1.222907
  H      -1.312831     -5.937631      3.970394
  H      -1.535567     -6.786206      2.428801
  C      -1.027877      2.743252      2.187311
  C      -2.434205      2.891847      1.606848
  C      -3.530232      2.614697      2.627826
  O      -3.522875      1.227910      3.100609
  C      -4.146047      0.315743      2.332144
  O      -4.741436      0.575314      1.296264
  N      -4.155498     -0.927621      2.939586
  C      -4.277300     -2.099592      2.087816
  C      -2.958449     -2.672231      1.516734
  C      -3.298535     -3.322980      0.129294
  C      -2.152135     -3.313245     -0.886927
  C      -1.792496     -1.872288     -1.276093
  C      -1.994936     -0.915460     -0.088377
  C      -1.827438     -1.637910      1.251872
  C      -8.809508     -1.968301     11.411563
  C      -8.970834     -2.473216      9.976276
  C      -7.657998     -3.036283      9.451721
  O      -7.896221     -3.640827      8.140606
  C      -6.955604     -3.631804      7.210164
  O      -5.824011     -3.143155      7.321659
  N      -7.426683     -4.184431      6.050316
  C      -6.646710     -4.792313      4.996554
  C      -7.045136     -4.445661      3.549416
  C      -8.238378     -5.310206      3.074182
  C      -8.830659     -4.772527      1.771415
  C      -9.558729     -3.442151      2.025090
  C      -8.988236     -2.740758      3.266372
  C      -7.474314     -2.950312      3.411167
  C      -2.268947      3.549202      7.122930
  C      -3.079178      2.307461      6.750529
  C      -2.179675      1.211792      6.197507
  O      -2.975303      0.034486      5.894109
  C      -2.234740     -1.019484      5.359225
  O      -1.346713     -0.842954      4.519507
  N      -2.628643     -2.210760      5.907047
  C      -2.087055     -3.475567      5.518019
  C      -2.505713     -4.630615      6.463165
  C      -2.780340     -4.154735      7.917797
  C      -1.480489     -3.912094      8.687670
  C      -0.736381     -5.231192      8.959442
  C      -1.130201     -6.291625      7.925659
  C      -1.329722     -5.660272      6.543066
  H      -0.856641      3.484707      2.970921
  H      -0.281366      2.885911      1.404463
  H      -0.891207      1.744280      2.620418
  H      -2.575042      2.213713      0.757584
  H      -2.584622      3.916878      1.251448
  H      -4.523131      2.810435      2.208726
  H      -3.381798      3.185612      3.550787
  H      -3.328925     -1.113467      3.501427
  H      -5.027251     -1.888220      1.307864
  H      -4.562618     -2.999385      2.671529
  H      -3.684054     -4.337432      0.280825
  H      -4.128301     -2.752149     -0.305893
  H      -2.463979     -3.874266     -1.773147
  H      -1.273793     -3.816609     -0.471045
  H      -0.749992     -1.838864     -1.604869
  H      -2.417929     -1.540705     -2.109863
  H      -2.998693     -0.472100     -0.110231
  H      -1.277789     -0.090732     -0.139954
  H      -0.870618     -2.175440      1.265902
  H      -1.765257     -0.916143      2.078154
  H      -8.054325     -1.180860     11.464315
  H      -8.514385     -2.783265     12.075098
  H      -9.759777     -1.562881     11.761156
  H      -9.299696     -1.661478      9.318068
  H      -9.723383     -3.267493      9.941389
  H      -7.285193     -3.837724     10.101381
  H      -6.877094     -2.273511      9.339857
  H      -8.374404     -4.527605      6.162576
  H      -6.697026     -5.885328      5.123051
  H      -5.600886     -4.422949      5.049244
  H      -7.943185     -6.354653      2.952561
  H      -9.002118     -5.288178      3.860074
  H      -9.518464     -5.507928      1.346587
  H      -8.009736     -4.627982      1.058404
  H      -9.448585     -2.790600      1.153326
  H     -10.627403     -3.616030      2.178343
  H      -9.476297     -3.104156      4.177700
  H      -9.180206     -1.663311      3.215096
  H      -7.148183     -2.372246      4.285514
  H      -6.973667     -2.523478      2.528018
  H      -2.941248      4.321330      7.499628
  H      -1.739400      3.939412      6.251557
  H      -1.539325      3.309894      7.898983
  H      -3.605468      1.909248      7.626568
  H      -3.831812      2.542693      5.985588
  H      -1.412328      0.913284      6.926577
  H      -1.678350      1.527586      5.274297
  H      -3.746638     -2.440566      5.572194
  H      -0.991358     -3.384494      5.381497
  H      -2.479988     -3.889409      4.535716
  H      -3.384898     -3.240921      7.898464
  H      -3.387586     -4.917376      8.419030
  H      -0.865534     -3.225331      8.087521
  H      -1.705923     -3.395984      9.625410
  H      -0.980604     -5.596522      9.960676
  H       0.342350     -5.053607      8.922986
  H      -2.053422     -6.793074      8.234036
  H      -0.349157     -7.054417      7.854707
  H      -1.467917     -6.458291      5.810547
  H      -0.401895     -5.139829      6.271292
  N      -4.412911     -2.258765      5.085294
  H      -5.003230     -2.362182      5.938467
  H      -4.840712     -1.532250      4.499211
  H      -3.335004     -1.831943      5.442760
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.858290629155
  N      -2.606432     -3.592864      2.605515
  C      -1.615002     -4.605425      2.296648
  C      -1.880268     -5.931640      3.034590
  N      -3.305168     -6.099691      3.385535
  C      -4.097135     -6.368924      2.166794
  C      -5.564798     -6.049797      2.389472
  N      -5.766846     -4.662376      2.830190
  Mo     -4.122196     -4.107787      4.047909
  N      -3.754679     -5.112261      5.830198
  C      -3.934972     -6.547698      5.768951
  C      -3.496555     -7.161065      4.402338
  H      -5.002612     -6.768682      5.921392
  H      -3.407140     -7.055472      6.585557
  H      -4.269591     -7.855748      4.057340
  H      -2.571086     -7.737776      4.515875
  H      -6.098973     -6.253100      1.445619
  H      -5.947510     -6.766418      3.138864
  H      -3.708424     -5.709014      1.389597
  H      -3.985300     -7.413595      1.836555
  H      -0.597453     -4.266074      2.580469
  H      -1.584728     -4.796118      1.215178
  H      -1.307105     -5.925416      3.964574
  H      -1.527225     -6.776968      2.424096
  C      -1.059759      2.763067      2.178766
  C      -2.466687      2.918165      1.599448
  C      -3.562951      2.634033      2.616644
  O      -3.551153      1.244506      3.074224
  C      -4.174467      0.337570      2.298846
  O      -4.777187      0.592869      1.267220
  N      -4.168544     -0.907159      2.912267
  C      -4.291326     -2.091321      2.075525
  C      -2.972036     -2.669527      1.507865
  C      -3.309286     -3.327272      0.123242
  C      -2.159575     -3.320244     -0.889555
  C      -1.796662     -1.879410     -1.281474
  C      -2.002241     -0.917841     -0.096387
  C      -1.839707     -1.638082      1.246420
  C      -8.826274     -1.937794     11.398651
  C      -8.997852     -2.465503      9.972252
  C      -7.686856     -3.023119      9.441914
  O      -7.935112     -3.646566      8.143284
  C      -6.988993     -3.631710      7.209596
  O      -5.866959     -3.124895      7.328482
  N      -7.451011     -4.198494      6.052653
  C      -6.657925     -4.803393      5.003994
  C      -7.049225     -4.463304      3.553850
  C      -8.236770     -5.329064      3.072552
  C      -8.821085     -4.790429      1.765978
  C      -9.548324     -3.456590      2.014984
  C      -8.984209     -2.753091      3.259481
  C      -7.471630     -2.966738      3.410774
  C      -2.213706      3.568053      7.135530
  C      -3.020081      2.321638      6.768982
  C      -2.115337      1.227272      6.228148
  O      -2.913701      0.047880      5.932756
  C      -2.181547     -1.001706      5.404161
  O      -1.295307     -0.836974      4.568953
  N      -2.595427     -2.209034      5.949148
  C      -2.068195     -3.475786      5.538061
  C      -2.492687     -4.638429      6.472383
  C      -2.773908     -4.175731      7.928132
  C      -1.476587     -3.941367      8.706019
  C      -0.734666     -5.265151      8.968028
  C      -1.125142     -6.316052      7.921571
  C      -1.318375     -5.672011      6.543954
  H      -0.886383      3.498379      2.970897
  H      -0.309991      2.912045      1.397242
  H      -0.922589      1.759883      2.603447
  H      -2.607952      2.247079      0.743127
  H      -2.616788      3.947076      1.249472
  H      -4.556850      2.834907      2.200256
  H      -3.414550      3.196760      3.546381
  H      -3.333050     -1.068143      3.471991
  H      -5.041876     -1.888606      1.297346
  H      -4.578572     -2.989974      2.659625
  H      -3.694810     -4.342122      0.276773
  H      -4.139539     -2.759078     -0.317181
  H      -2.468009     -3.885643     -1.776276
  H      -1.281209     -3.824415     -0.470849
  H      -0.751455     -1.847869     -1.608154
  H      -2.418127     -1.549904     -2.121438
  H      -3.005901     -0.472898     -0.125147
  H      -1.284403     -0.091708     -0.148958
  H      -0.882671     -2.177667      1.264097
  H      -1.778276     -0.916377      2.072618
  H      -8.076972     -1.140853     11.433085
  H      -8.515063     -2.740707     12.073210
  H      -9.777179     -1.534964     11.755911
  H      -9.342092     -1.665186      9.305542
  H      -9.746137     -3.266817      9.956091
  H      -7.298178     -3.812218     10.099248
  H      -6.914967     -2.253482      9.311898
  H      -8.396119     -4.555248      6.160276
  H      -6.693300     -5.896452      5.133393
  H      -5.616898     -4.428002      5.066132
  H      -7.940185     -6.375225      2.954128
  H      -9.006721     -5.308016      3.854893
  H      -9.507715     -5.526246      1.335370
  H      -7.995781     -4.648148      1.055606
  H      -9.432048     -2.805356      1.141543
  H     -10.620525     -3.628110      2.159554
  H      -9.479957     -3.114601      4.169325
  H      -9.176036     -1.674433      3.206400
  H      -7.142786     -2.388438      4.285092
  H      -6.966091     -2.546933      2.527896
  H      -2.887938      4.344931      7.504652
  H      -1.680006      3.954752      6.262225
  H      -1.484224      3.337393      7.917410
  H      -3.550864      1.929748      7.646668
  H      -3.769768      2.551947      5.997664
  H      -1.347860      0.934258      6.960341
  H      -1.613245      1.539248      5.303055
  H      -3.748103     -2.449810      5.603487
  H      -0.975525     -3.391123      5.398190
  H      -2.461533     -3.881958      4.550202
  H      -3.379128     -3.262450      7.914213
  H      -3.384032     -4.944663      8.419190
  H      -0.855311     -3.249925      8.116361
  H      -1.704148     -3.432407      9.648913
  H      -0.983363     -5.640556      9.966485
  H       0.346638     -5.090247      8.939541
  H      -2.051517     -6.819472      8.223020
  H      -0.345943     -7.082843      7.847635
  H      -1.454263     -6.463329      5.802104
  H      -0.387485     -5.151129      6.279365
  N      -4.452938     -2.252113      5.085920
  H      -5.065937     -2.359479      5.930042
  H      -4.861384     -1.522580      4.486742
  H      -3.322062     -1.813353      5.471404
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.928062332524
  N      -2.620000     -3.591236      2.600419
  C      -1.622635     -4.598780      2.286224
  C      -1.876924     -5.923789      3.024658
  N      -3.302136     -6.098175      3.379110
  C      -4.096249     -6.374809      2.160259
  C      -5.562084     -6.068047      2.392819
  N      -5.766146     -4.682207      2.839416
  Mo     -4.125433     -4.107414      4.050248
  N      -3.739618     -5.113688      5.828310
  C      -3.922642     -6.550705      5.765068
  C      -3.488014     -7.161232      4.398528
  H      -4.989469     -6.773438      5.922270
  H      -3.391196     -7.059017      6.580161
  H      -4.259950     -7.857820      4.052553
  H      -2.558831     -7.734658      4.506633
  H      -6.101732     -6.272010      1.451265
  H      -5.938229     -6.791340      3.140319
  H      -3.712785     -5.713795      1.379878
  H      -3.974595     -7.419908      1.831953
  H      -0.605187     -4.254574      2.562646
  H      -1.599580     -4.789526      1.204002
  H      -1.302798     -5.916728      3.954873
  H      -1.522396     -6.770699      2.415817
  C      -1.084188      2.779342      2.171685
  C      -2.491852      2.941535      1.594683
  C      -3.587796      2.651940      2.609221
  O      -3.572468      1.259967      3.053094
  C      -4.198487      0.358873      2.271762
  O      -4.808867      0.611792      1.245456
  N      -4.177460     -0.887692      2.888875
  C      -4.304076     -2.080824      2.064382
  C      -2.986112     -2.666874      1.498338
  C      -3.322844     -3.329018      0.116152
  C      -2.170956     -3.325402     -0.894421
  C      -1.802155     -1.884978     -1.286939
  C      -2.007660     -0.920167     -0.102976
  C      -1.850463     -1.640410      1.241042
  C      -8.845107     -1.907145     11.384956
  C      -9.026260     -2.459036      9.968605
  C      -7.716615     -3.010285      9.432282
  O      -7.973971     -3.653728      8.146678
  C      -7.023366     -3.632696      7.209397
  O      -5.911190     -3.107566      7.333303
  N      -7.476647     -4.214069      6.056950
  C      -6.669721     -4.814971      5.014035
  C      -7.053129     -4.480677      3.560906
  C      -8.235081     -5.346997      3.072822
  C      -8.811123     -4.807227      1.762600
  C      -9.536942     -3.469981      2.006970
  C      -8.979460     -2.764758      3.254679
  C      -7.468563     -2.982739      3.412869
  C      -2.173385      3.590307      7.143543
  C      -2.969758      2.335267      6.783401
  C      -2.054633      1.245347      6.256782
  O      -2.850311      0.059688      5.969840
  C      -2.124105     -0.985031      5.448592
  O      -1.236749     -0.833486      4.618253
  N      -2.560996     -2.205643      5.989366
  C      -2.046843     -3.474884      5.557120
  C      -2.477164     -4.645782      6.480439
  C      -2.767302     -4.197545      7.937008
  C      -1.473883     -3.970000      8.724215
  C      -0.732475     -5.297262      8.976477
  C      -1.117021     -6.338628      7.916890
  C      -1.303707     -5.681993      6.544399
  H      -0.907539      3.508527      2.971479
  H      -0.331776      2.933634      1.391220
  H      -0.946653      1.772322      2.588432
  H      -2.634734      2.277274      0.731962
  H      -2.640953      3.973847      1.249329
  H      -4.582787      2.858495      2.196365
  H      -3.438377      3.207609      3.544413
  H      -3.333512     -1.024532      3.445387
  H      -5.056029     -1.883598      1.288968
  H      -4.595888     -2.978499      2.647234
  H      -3.710299     -4.343559      0.270685
  H      -4.152855     -2.761451     -0.327890
  H      -2.477725     -3.893030     -1.782093
  H      -1.293263     -3.832814     -0.474974
  H      -0.754816     -1.857003     -1.612536
  H      -2.419479     -1.555008     -2.131812
  H      -3.010201     -0.471483     -0.137309
  H      -1.287686     -0.094187     -0.156206
  H      -0.894495     -2.183947      1.260616
  H      -1.787447     -0.920048      2.068202
  H      -8.103162     -1.100296     11.400096
  H      -8.516588     -2.696259     12.070692
  H      -9.796480     -1.507643     11.750021
  H      -9.386995     -1.671490      9.293348
  H      -9.769173     -3.267552      9.972113
  H      -7.311030     -3.785586     10.097473
  H      -6.955080     -2.233289      9.283863
  H      -8.418053     -4.585176      6.160394
  H      -6.689546     -5.907958      5.146031
  H      -5.633121     -4.433856      5.086925
  H      -7.937348     -6.394714      2.957968
  H      -9.011425     -5.327005      3.851062
  H      -9.496568     -5.542842      1.325904
  H      -7.981522     -4.667400      1.055043
  H      -9.414322     -2.819206      1.132127
  H     -10.612416     -3.638828      2.142339
  H      -9.483257     -3.124396      4.162487
  H      -9.171226     -1.685098      3.199924
  H      -7.136832     -2.404292      4.286797
  H      -6.958088     -2.570354      2.530161
  H      -2.853047      4.369182      7.503339
  H      -1.636357      3.974959      6.268890
  H      -1.444118      3.372789      7.931993
  H      -3.504170      1.948647      7.662464
  H      -3.716858      2.556472      6.005382
  H      -1.286898      0.961761      6.993129
  H      -1.551996      1.554437      5.330178
  H      -3.750454     -2.458508      5.632313
  H      -0.956823     -3.395849      5.413723
  H      -2.439357     -3.873432      4.564224
  H      -3.374984     -3.285926      7.928308
  H      -3.379063     -4.974054      8.416707
  H      -0.846752     -3.272893      8.146284
  H      -1.705135     -3.469156      9.672047
  H      -0.985831     -5.683437      9.971417
  H       0.350853     -5.123636      8.957067
  H      -2.045850     -6.845232      8.210581
  H      -0.338865     -7.108288      7.840628
  H      -1.435577     -6.466388      5.793062
  H      -0.370265     -5.159808      6.287812
  N      -4.489413     -2.245745      5.086401
  H      -5.124493     -2.356104      5.918719
  H      -4.876153     -1.512660      4.475023
  H      -3.307490     -1.794922      5.498170
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6507.981991393383
  N      -2.635230     -3.591672      2.593297
  C      -1.633017     -4.594391      2.272240
  C      -1.875719     -5.918113      3.011518
  N      -3.300448     -6.097997      3.370609
  C      -4.097970     -6.381675      2.153036
  C      -5.561517     -6.086251      2.398169
  N      -5.765220     -4.702435      2.851748
  Mo     -4.127417     -4.108137      4.052101
  N      -3.720825     -5.114985      5.824229
  C      -3.908277     -6.553203      5.759920
  C      -3.479596     -7.162061      4.393298
  H      -4.974223     -6.776540      5.923223
  H      -3.372952     -7.062048      6.573033
  H      -4.250826     -7.860521      4.047778
  H      -2.546798     -7.732110      4.494912
  H      -6.108836     -6.289677      1.460172
  H      -5.930598     -6.815898      3.143986
  H      -3.720556     -5.719994      1.369133
  H      -3.967185     -7.426986      1.826665
  H      -0.615168     -4.245559      2.539507
  H      -1.619043     -4.785224      1.189482
  H      -1.299823     -5.910852      3.941405
  H      -1.520847     -6.766682      2.404052
  C      -1.099330      2.791233      2.164868
  C      -2.507788      2.961118      1.591327
  C      -3.602872      2.668253      2.604644
  O      -3.585493      1.274234      3.037150
  C      -4.217369      0.379439      2.251460
  O      -4.835788      0.632262      1.231411
  N      -4.181866     -0.869527      2.869499
  C      -4.315488     -2.067970      2.054274
  C      -3.000756     -2.664100      1.488303
  C      -3.339505     -3.328174      0.108303
  C      -2.186888     -3.328868     -0.901586
  C      -1.809718     -1.889275     -1.292843
  C      -2.011512     -0.922611     -0.108583
  C      -1.859722     -1.644835      1.235341
  C      -8.869687     -1.880515     11.371706
  C      -9.058218     -2.456814      9.965997
  C      -7.748647     -2.999743      9.424146
  O      -8.012537     -3.663368      8.151269
  C      -7.058671     -3.635588      7.210120
  O      -5.956294     -3.092407      7.336382
  N      -7.503568     -4.231791      6.063336
  C      -6.682024     -4.827176      5.026708
  C      -7.056804     -4.497518      3.570703
  C      -8.233427     -5.363835      3.075143
  C      -8.801175     -4.822774      1.761586
  C      -9.525234     -3.482442      2.001597
  C      -8.974595     -2.776072      3.252529
  C      -7.465646     -2.998213      3.417884
  C      -2.144763      3.616213      7.146047
  C      -2.926297      2.349410      6.793832
  C      -1.997123      1.266184      6.282961
  O      -2.785315      0.070697      6.005693
  C      -2.062543     -0.969499      5.492714
  O      -1.171021     -0.832057      4.668348
  N      -2.525757     -2.199894      6.027213
  C      -2.023303     -3.471781      5.574992
  C      -2.459408     -4.651589      6.486963
  C      -2.760984     -4.218884      7.943965
  C      -1.472939     -3.996450      8.741783
  C      -0.730275     -5.325863      8.984608
  C      -1.106218     -6.357962      7.911742
  C      -1.286081     -5.689067      6.544413
  H      -0.918155      3.514661      2.971006
  H      -0.344994      2.949261      1.385070
  H      -0.961896      1.780942      2.574722
  H      -2.653685      2.303101      0.723226
  H      -2.654951      3.996211      1.249478
  H      -4.598961      2.881032      2.196116
  H      -3.451094      3.218453      3.543644
  H      -3.330091     -0.984201      3.421236
  H      -5.069381     -1.872714      1.282247
  H      -4.614778     -2.964793      2.634430
  H      -3.730859     -4.341630      0.263208
  H      -4.168578     -2.759198     -0.337579
  H      -2.494042     -3.896586     -1.790480
  H      -1.310554     -3.841835     -0.483568
  H      -0.761001     -1.866632     -1.618671
  H      -2.423061     -1.556348     -2.141037
  H      -3.011866     -0.467968     -0.146791
  H      -1.287873     -0.098531     -0.162423
  H      -0.906203     -2.194254      1.254800
  H      -1.792421     -0.927037      2.064397
  H      -8.137035     -1.063173     11.367831
  H      -8.522963     -2.654423     12.068210
  H      -9.821819     -1.485869     11.744103
  H      -9.436277     -1.683134      9.282545
  H      -9.794081     -3.273045      9.988846
  H      -7.325487     -3.760068     10.097016
  H      -6.999036     -2.214494      9.258398
  H      -8.440100     -4.618069      6.163219
  H      -6.685979     -5.920033      5.160576
  H      -5.649343     -4.440545      5.111758
  H      -7.934740     -6.412833      2.964125
  H      -9.016180     -5.345043      3.848777
  H      -9.485349     -5.557574      1.318591
  H      -7.967489     -4.685294      1.057010
  H      -9.396346     -2.832135      1.125781
  H     -10.603563     -3.648564      2.127541
  H      -9.486518     -3.134145      4.157703
  H      -9.166539     -1.695687      3.196410
  H      -7.131106     -2.419760      4.291138
  H      -6.950433     -2.593105      2.535297
  H      -2.832467      4.394736      7.495100
  H      -1.605595      3.999586      6.270192
  H      -1.415663      3.415801      7.941205
  H      -3.463108      1.967562      7.674445
  H      -3.671538      2.557745      6.009475
  H      -1.228966      0.995543      7.024083
  H      -1.494521      1.572502      5.354774
  H      -3.753629     -2.466085      5.658231
  H      -0.935317     -3.397528      5.428429
  H      -2.413744     -3.862794      4.577554
  H      -3.373073     -3.310158      7.940049
  H      -3.372935     -5.004186      8.411221
  H      -0.840684     -3.292750      8.176621
  H      -1.709550     -3.504625      9.694167
  H      -0.988405     -5.723269      9.975281
  H       0.354395     -5.151927      8.975261
  H      -2.036676     -6.868994      8.196816
  H      -0.328123     -7.129122      7.833995
  H      -1.412310     -6.466375      5.783548
  H      -0.350659     -5.164746      6.296643
  N      -4.521978     -2.239875      5.086777
  H      -5.178039     -2.351658      5.904670
  H      -4.884265     -1.502452      4.464306
  H      -3.290941     -1.776758      5.523055
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.024498515470
  N      -2.651660     -3.593989      2.584900
  C      -1.645459     -4.591867      2.255860
  C      -1.876153     -5.914322      2.996385
  N      -3.299760     -6.099085      3.360667
  C      -4.101700     -6.389303      2.145638
  C      -5.562631     -6.103903      2.405551
  N      -5.763648     -4.722538      2.867206
  Mo     -4.127871     -4.110064      4.053479
  N      -3.698821     -5.115972      5.817931
  C      -3.892232     -6.554916      5.753860
  C      -3.471118     -7.163437      4.387167
  H      -4.957305     -6.777604      5.924199
  H      -3.353026     -7.064201      6.564757
  H      -4.241818     -7.863981      4.043545
  H      -2.534818     -7.729887      4.481785
  H      -6.119581     -6.305482      1.472301
  H      -5.924295     -6.839432      3.149923
  H      -3.731103     -5.727255      1.358007
  H      -3.962735     -7.434603      1.821039
  H      -0.626911     -4.238419      2.512665
  H      -1.641824     -4.782937      1.172826
  H      -1.297939     -5.907259      3.925534
  H      -1.521575     -6.764441      2.390049
  C      -1.111435      2.802737      2.157052
  C      -2.520463      2.978443      1.586683
  C      -3.614611      2.683975      2.599635
  O      -3.595058      1.288730      3.024577
  C      -4.233901      0.398859      2.236796
  O      -4.860525      0.652244      1.223211
  N      -4.183525     -0.852598      2.853758
  C      -4.325532     -2.053268      2.045102
  C      -3.015369     -2.661146      1.478581
  C      -3.357847     -3.324871      0.100362
  C      -2.205615     -3.330075     -0.910021
  C      -1.818497     -1.891509     -1.298105
  C      -2.013940     -0.924526     -0.112193
  C      -1.867538     -1.650556      1.230352
  C      -8.903371     -1.859952     11.358781
  C      -9.095476     -2.460157      9.963747
  C      -7.784031     -2.992306      9.417933
  O      -8.050489     -3.675697      8.156877
  C      -7.094511     -3.640876      7.211920
  O      -6.001515     -3.080450      7.337943
  N      -7.531365     -4.252021      6.071465
  C      -6.694526     -4.840157      5.041608
  C      -7.059815     -4.513470      3.582932
  C      -8.231583     -5.379113      3.079090
  C      -8.790960     -4.836335      1.762592
  C      -9.512974     -3.493313      1.998808
  C      -8.969363     -2.786776      3.253196
  C      -7.462572     -3.012853      3.425984
  C      -2.117206      3.643689      7.141408
  C      -2.882384      2.364081      6.799360
  C      -1.938392      1.287065      6.306623
  O      -2.716930      0.080393      6.040752
  C      -1.995944     -0.957047      5.537544
  O      -1.096350     -0.834723      4.722161
  N      -2.489655     -2.192588      6.062659
  C      -1.997828     -3.466796      5.592080
  C      -2.440132     -4.655861      6.492134
  C      -2.755435     -4.239168      7.949130
  C      -1.474154     -4.020619      8.758811
  C      -0.729206     -5.351188      8.992935
  C      -1.094419     -6.374428      7.906996
  C      -1.266774     -5.693811      6.544679
  H      -0.926206      3.521822      2.967677
  H      -0.355536      2.963209      1.377913
  H      -0.973704      1.790199      2.562048
  H      -2.669097      2.325000      0.714752
  H      -2.665864      4.015222      1.246282
  H      -4.611709      2.901583      2.195066
  H      -3.460750      3.231431      3.540506
  H      -3.325128     -0.946646      3.400146
  H      -5.081135     -1.857145      1.276159
  H      -4.634913     -2.949259      2.621399
  H      -3.754529     -4.336675      0.255052
  H      -4.185413     -2.752860     -0.345823
  H      -2.514612     -3.895881     -1.800501
  H      -1.331196     -3.850224     -0.495145
  H      -0.769100     -1.875228     -1.625147
  H      -2.428123     -1.553515     -2.148091
  H      -3.011326     -0.462411     -0.152690
  H      -1.285590     -0.103662     -0.166233
  H      -0.917477     -2.207052      1.247965
  H      -1.794203     -0.936513      2.062204
  H      -8.182062     -1.031486     11.337306
  H      -8.538311     -2.617568     12.065526
  H      -9.857076     -1.472099     11.737071
  H      -9.490996     -1.701266      9.272391
  H      -9.822342     -3.284858     10.004465
  H      -7.343339     -3.736732     10.098312
  H      -7.047804     -2.197774      9.236911
  H      -8.461985     -4.654024      6.168501
  H      -6.682919     -5.932906      5.176165
  H      -5.665225     -4.448332      5.140335
  H      -7.932273     -6.429116      2.971942
  H      -9.020704     -5.361606      3.847623
  H      -9.473801     -5.569611      1.313009
  H      -7.953332     -4.700890      1.061289
  H      -9.377882     -2.843235      1.122642
  H     -10.593700     -3.656716      2.115247
  H      -9.489398     -3.143867      4.155057
  H      -9.161590     -1.705908      3.196273
  H      -7.125502     -2.434757      4.298578
  H      -6.942822     -2.614306      2.543662
  H      -2.813667      4.421341      7.477661
  H      -1.575887      4.024482      6.264337
  H      -1.389155      3.462789      7.943638
  H      -3.421614      1.988368      7.681755
  H      -3.625633      2.557263      6.008660
  H      -1.170652      1.031326      7.053499
  H      -1.435238      1.588658      5.376741
  H      -3.757160     -2.472583      5.680892
  H      -0.911092     -3.396842      5.443601
  H      -2.384971     -3.849988      4.590394
  H      -3.373275     -3.334198      7.949299
  H      -3.366596     -5.033851      8.403116
  H      -0.837323     -3.309886      8.207143
  H      -1.717591     -3.538373      9.715182
  H      -0.992426     -5.759823      9.978689
  H       0.356160     -5.175817      8.994492
  H      -2.025900     -6.890633      8.182578
  H      -0.315613     -7.145947      7.828812
  H      -1.386240     -6.463910      5.774381
  H      -0.329698     -5.167028      6.306557
  N      -4.549562     -2.234890      5.087122
  H      -5.225410     -2.345765      5.888293
  H      -4.883850     -1.491751      4.454960
  H      -3.271095     -1.759853      5.546405
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.058893141105
  N      -2.669036     -3.597996      2.576089
  C      -1.659412     -4.590774      2.238241
  C      -1.877851     -5.912125      2.980188
  N      -3.299864     -6.101520      3.349618
  C      -4.106934     -6.397598      2.138142
  C      -5.565054     -6.120908      2.414391
  N      -5.761435     -4.742420      2.885302
  Mo     -4.127093     -4.113658      4.054320
  N      -3.674634     -5.117007      5.809444
  C      -3.875076     -6.556228      5.746995
  C      -3.462493     -7.165580      4.380256
  H      -4.939342     -6.777143      5.924820
  H      -3.332182     -7.065860      6.555600
  H      -4.232579     -7.868683      4.039847
  H      -2.522747     -7.728063      4.467839
  H      -6.133110     -6.319247      1.486852
  H      -5.919059     -6.861903      3.157456
  H      -3.743901     -5.735195      1.346771
  H      -3.960882     -7.442644      1.814877
  H      -0.640101     -4.232594      2.483919
  H      -1.666668     -4.782158      1.155159
  H      -1.297077     -5.905438      3.908351
  H      -1.523606     -6.763407      2.374655
  C      -1.122940      2.815912      2.148418
  C      -2.532236      2.993922      1.579959
  C      -3.625685      2.699635      2.593101
  O      -3.602980      1.304388      3.015615
  C      -4.248669      0.416918      2.228556
  O      -4.883476      0.670363      1.221114
  N      -4.182914     -0.836807      2.843123
  C      -4.334060     -2.036962      2.037754
  C      -3.029474     -2.657685      1.470414
  C      -3.376783     -3.318739      0.093279
  C      -2.225833     -3.327957     -0.918531
  C      -1.828001     -1.890365     -1.301399
  C      -2.015202     -0.924871     -0.112383
  C      -1.873930     -1.656601      1.227454
  C      -8.944603     -1.845126     11.345897
  C      -9.136685     -2.468636      9.961435
  C      -7.821651     -2.987986      9.413291
  O      -8.087001     -3.690623      8.163226
  C      -7.130256     -3.649135      7.214510
  O      -6.045923     -3.072693      7.337661
  N      -7.559698     -4.275362      6.080769
  C      -6.707262     -4.854595      5.057965
  C      -7.062168     -4.528729      3.596903
  C      -8.229712     -5.392894      3.083867
  C      -8.780510     -4.847591      1.764890
  C      -9.500217     -3.502258      1.998172
  C      -8.963789     -2.796947      3.256529
  C      -7.459299     -3.026840      3.437027
  C      -2.086116      3.670950      7.127067
  C      -2.835799      2.378759      6.798416
  C      -1.878257      1.305686      6.326476
  O      -2.646971      0.088071      6.074482
  C      -1.926423     -0.949059      5.583193
  O      -1.014428     -0.842366      4.781403
  N      -2.454204     -2.184512      6.095210
  C      -1.971505     -3.460335      5.608639
  C      -2.420401     -4.658832      6.496132
  C      -2.751141     -4.257917      7.952657
  C      -1.477783     -4.042188      8.775153
  C      -0.729901     -5.373081      9.001732
  C      -1.082743     -6.388172      7.903369
  C      -1.246942     -5.696668      6.545727
  H      -0.935155      3.533069      2.961173
  H      -0.365625      2.977441      1.370011
  H      -0.983972      1.802548      2.551544
  H      -2.682365      2.342365      0.706254
  H      -2.676742      4.030969      1.238076
  H      -4.623665      2.919385      2.191222
  H      -3.470995      3.248045      3.533586
  H      -3.319338     -0.912154      3.384766
  H      -5.090356     -1.836893      1.271074
  H      -4.656258     -2.932162      2.608817
  H      -3.779721     -4.328548      0.247058
  H      -4.202428     -2.742362     -0.351773
  H      -2.537741     -3.889881     -1.811103
  H      -1.353707     -3.856376     -0.508200
  H      -0.778542     -1.880795     -1.630466
  H      -2.434389     -1.545433     -2.151634
  H      -3.009105     -0.454375     -0.153488
  H      -1.281475     -0.108153     -0.165908
  H      -0.927992     -2.220785      1.241544
  H      -1.793489     -0.947503      2.062973
  H      -8.236290     -1.005187     11.308203
  H      -8.561558     -2.585601     12.062391
  H      -9.900697     -1.465705     11.728470
  H      -9.549391     -1.725392      9.262314
  H      -9.852807     -3.302458     10.018587
  H      -7.363867     -3.715786     10.101031
  H      -7.099857     -2.183484      9.218773
  H      -8.483608     -4.693233      6.175965
  H      -6.681092     -5.947344      5.191618
  H      -5.680941     -4.458081      5.171867
  H      -7.930259     -6.443685      2.980276
  H      -9.025114     -5.376706      3.846877
  H      -9.462020     -5.578565      1.308302
  H      -7.938967     -4.713697      1.067271
  H      -9.358874     -2.851886      1.122453
  H     -10.582932     -3.662943      2.105124
  H      -9.491892     -3.153894      4.154358
  H      -9.156175     -1.715741      3.199630
  H      -7.120261     -2.449704      4.309360
  H      -6.934991     -2.633607      2.555442
  H      -2.790749      4.448423      7.448310
  H      -1.542251      4.046410      6.248320
  H      -1.360107      3.511012      7.936539
  H      -3.377850      2.011763      7.683129
  H      -3.576824      2.555294      6.001488
  H      -1.112056      1.066001      7.080098
  H      -1.373499      1.599342      5.394618
  H      -3.762051     -2.478613      5.699542
  H      -0.885234     -3.394178      5.460345
  H      -2.354063     -3.835133      4.602898
  H      -3.375505     -3.357238      7.955993
  H      -3.360961     -5.061924      8.393081
  H      -0.836925     -3.324377      8.237182
  H      -1.729239     -3.569646      9.734813
  H      -0.998483     -5.792485      9.982162
  H       0.355579     -5.195370      9.014691
  H      -2.014712     -6.910055      8.168777
  H      -0.302448     -7.158976      7.825853
  H      -1.358840     -6.459594      5.766299
  H      -0.308473     -5.167256      6.317939
  N      -4.572776     -2.232015      5.087072
  H      -5.267369     -2.339689      5.869740
  H      -4.875573     -1.481490      4.447114
  H      -3.248593     -1.745349      5.568022
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.087752622386
  N      -2.687304     -3.602968      2.567218
  C      -1.674393     -4.589976      2.219827
  C      -1.880010     -5.910458      2.963118
  N      -3.299972     -6.104880      3.337429
  C      -4.112765     -6.406105      2.130327
  C      -5.568051     -6.137350      2.423923
  N      -5.758711     -4.762242      2.905442
  Mo     -4.125532     -4.119192      4.054588
  N      -3.648854     -5.118279      5.798874
  C      -3.856378     -6.557505      5.739169
  C      -3.452686     -7.168352      4.372259
  H      -4.919855     -6.776123      5.924593
  H      -3.309840     -7.067342      6.545395
  H      -4.221757     -7.874818      4.036228
  H      -2.509350     -7.726210      4.452949
  H      -6.148120     -6.331133      1.502784
  H      -5.914044     -6.883679      3.165631
  H      -3.758251     -5.742930      1.335393
  H      -3.960576     -7.450591      1.807599
  H      -0.654501     -4.226648      2.454167
  H      -1.692605     -4.781636      1.136854
  H      -1.296551     -5.903949      3.890098
  H      -1.525534     -6.762216      2.357929
  C      -1.130810      2.828836      2.138336
  C      -2.540639      3.006671      1.571913
  C      -3.632862      2.714489      2.586616
  O      -3.606512      1.320233      3.011074
  C      -4.259959      0.433387      2.227835
  O      -4.903784      0.686833      1.226839
  N      -4.178904     -0.822654      2.838421
  C      -4.341270     -2.019498      2.032891
  C      -3.043387     -2.653562      1.464139
  C      -3.396913     -3.310411      0.087659
  C      -2.248599     -3.323202     -0.927028
  C      -1.840247     -1.886595     -1.303810
  C      -2.017235     -0.923863     -0.110675
  C      -1.879741     -1.662352      1.225559
  C      -8.992038     -1.834842     11.332109
  C      -9.181135     -2.481721      9.958387
  C      -7.861104     -2.986378      9.409274
  O      -8.122150     -3.708415      8.169941
  C      -7.166013     -3.660790      7.217567
  O      -6.090079     -3.068715      7.335370
  N      -7.588193     -4.302819      6.090863
  C      -6.719985     -4.871521      5.075204
  C      -7.063891     -4.544009      3.612156
  C      -8.228016     -5.405634      3.088999
  C      -8.770019     -4.856362      1.768189
  C      -9.486993     -3.508965      1.999884
  C      -8.957616     -2.806783      3.262962
  C      -7.455526     -3.040804      3.451222
  C      -2.051567      3.697517      7.104499
  C      -2.788217      2.393894      6.792528
  C      -1.819635      1.321965      6.343039
  O      -2.579615      0.094612      6.107324
  C      -1.858176     -0.944350      5.629824
  O      -0.930074     -0.852207      4.846467
  N      -2.421828     -2.175269      6.124677
  C      -1.945701     -3.451816      5.624724
  C      -2.400860     -4.660120      6.498946
  C      -2.748186     -4.274455      7.954564
  C      -1.483616     -4.060236      8.790387
  C      -0.731918     -5.390545      9.010640
  C      -1.070946     -6.398404      7.900726
  C      -1.226827     -5.696968      6.547391
  H      -0.940832      3.546079      2.951128
  H      -0.372912      2.990057      1.359926
  H      -0.989838      1.815762      2.541905
  H      -2.692219      2.354773      0.698270
  H      -2.684949      4.042935      1.226438
  H      -4.631858      2.934374      2.187064
  H      -3.477431      3.266875      3.524721
  H      -3.310613     -0.883313      3.374928
  H      -5.096924     -1.811612      1.267845
  H      -4.679098     -2.913727      2.597416
  H      -3.806454     -4.318011      0.240546
  H      -4.220673     -2.728892     -0.354763
  H      -2.564771     -3.879937     -1.821730
  H      -1.378692     -3.860254     -0.522598
  H      -0.791443     -1.883695     -1.636247
  H      -2.444627     -1.533661     -2.152618
  H      -3.007403     -0.444644     -0.150314
  H      -1.277816     -0.111907     -0.163781
  H      -0.938273     -2.234351      1.234251
  H      -1.790952     -0.958683      2.064885
  H      -8.298334     -0.983062     11.278783
  H      -8.591141     -2.557084     12.058102
  H      -9.951311     -1.465393     11.717515
  H      -9.611014     -1.755394      9.251335
  H      -9.884620     -3.325458     10.031335
  H      -7.386401     -3.696486     10.104435
  H      -7.154832     -2.171358      9.202049
  H      -8.504636     -4.736780      6.185430
  H      -6.680649     -5.964447      5.206029
  H      -5.696530     -4.470791      5.205507
  H      -7.929114     -6.457081      2.988046
  H      -9.029469     -5.390815      3.846292
  H      -9.450394     -5.584095      1.304059
  H      -7.924557     -4.723420      1.074652
  H      -9.339225     -2.857457      1.125585
  H     -10.571380     -3.666758      2.097540
  H      -9.493661     -3.164591      4.156086
  H      -9.149635     -1.725231      3.207268
  H      -7.115130     -2.465595      4.324060
  H      -6.926339     -2.651266      2.571182
  H      -2.762910      4.475976      7.409394
  H      -1.504995      4.064642      6.223308
  H      -1.328066      3.558795      7.920712
  H      -3.333223      2.038210      7.680263
  H      -3.527141      2.553174      5.990019
  H      -1.055828      1.098769      7.103936
  H      -1.312296      1.604633      5.408992
  H      -3.770114     -2.484549      5.713983
  H      -0.859253     -3.388411      5.479278
  H      -2.322319     -3.817603      4.615026
  H      -3.379681     -3.378533      7.960118
  H      -3.356170     -5.087477      8.381626
  H      -0.839578     -3.335285      8.265883
  H      -1.744102     -3.597360      9.752653
  H      -1.005829     -5.820145      9.985571
  H       0.353134     -5.209402      9.035097
  H      -2.002741     -6.926646      8.155519
  H      -0.288134     -7.167235      7.824778
  H      -1.330455     -6.452898      5.759270
  H      -0.287399     -5.164486      6.330392
  N      -4.593481     -2.232552      5.086957
  H      -5.305772     -2.335993      5.850185
  H      -4.862700     -1.472847      4.442122
  H      -3.225731     -1.733492      5.588199
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.113001683222
  N      -2.706063     -3.608187      2.558099
  C      -1.689655     -4.588655      2.200884
  C      -1.881890     -5.908433      2.945566
  N      -3.299444     -6.108581      3.324486
  C      -4.118565     -6.414483      2.122583
  C      -5.571019     -6.153126      2.434111
  N      -5.755642     -4.781737      2.927136
  Mo     -4.123192     -4.126229      4.054076
  N      -3.621842     -5.119338      5.786525
  C      -3.836021     -6.558439      5.730598
  C      -3.441211     -7.171241      4.363424
  H      -4.898718     -6.774541      5.923535
  H      -3.285823     -7.068288      6.534396
  H      -4.208819     -7.881885      4.032771
  H      -2.494145     -7.723864      4.437553
  H      -6.163531     -6.341510      1.519886
  H      -5.908632     -6.904625      3.174519
  H      -3.773609     -5.750101      1.324226
  H      -3.961193     -7.458184      1.799660
  H      -0.669526     -4.219594      2.423996
  H      -1.718451     -4.780708      1.118161
  H      -1.295779     -5.901372      3.871260
  H      -1.526240     -6.760002      2.340448
  C      -1.138463      2.841433      2.128771
  C      -2.548895      3.018159      1.564340
  C      -3.639706      2.728453      2.581038
  O      -3.609633      1.335418      3.008875
  C      -4.271164      0.448434      2.231061
  O      -4.924762      0.702008      1.236854
  N      -4.174584     -0.809919      2.836046
  C      -4.348483     -2.002091      2.028848
  C      -3.057350     -2.649007      1.459042
  C      -3.417488     -3.301038      0.082843
  C      -2.272676     -3.316427     -0.935647
  C      -1.854849     -1.880639     -1.305991
  C      -2.020669     -0.921612     -0.108092
  C      -1.885588     -1.667434      1.224007
  C      -9.048241     -1.825524     11.314586
  C      -9.230706     -2.497164      9.952290
  C      -7.903977     -2.984742      9.404225
  O      -8.156929     -3.727661      8.176111
  C      -7.202269     -3.674332      7.220602
  O      -6.135406     -3.065451      7.330952
  N      -7.616031     -4.334004      6.101537
  C      -6.731834     -4.890837      5.093190
  C      -7.064931     -4.559836      3.628627
  C      -8.226020     -5.418698      3.095108
  C      -8.759773     -4.864642      1.773111
  C      -9.474561     -3.515854      2.004530
  C      -8.952184     -2.818090      3.272837
  C      -7.452321     -3.055567      3.468459
  C      -2.007543      3.722033      7.078033
  C      -2.735035      2.409141      6.784901
  C      -1.758887      1.335211      6.358422
  O      -2.512789      0.100473      6.140243
  C      -1.790578     -0.942725      5.677679
  O      -0.843447     -0.863957      4.917116
  N      -2.391734     -2.165354      6.151032
  C      -1.920293     -3.441773      5.639769
  C      -2.381388     -4.659841      6.500230
  C      -2.745415     -4.288343      7.954579
  C      -1.489925     -4.074873      8.803599
  C      -0.734140     -5.404096      9.018708
  C      -1.058980     -6.405619      7.898378
  C      -1.206612     -5.695322      6.548908
  H      -0.946699      3.559316      2.940926
  H      -0.380474      3.002114      1.350062
  H      -0.995310      1.828959      2.533356
  H      -2.701815      2.365327      0.691322
  H      -2.693358      4.053382      1.215183
  H      -4.639720      2.947525      2.183592
  H      -3.483539      3.285608      3.516161
  H      -3.302132     -0.859423      3.366169
  H      -5.101823     -1.784254      1.264291
  H      -4.703373     -2.894767      2.586644
  H      -3.833050     -4.306546      0.235047
  H      -4.239749     -2.714503     -0.356063
  H      -2.593809     -3.867291     -1.832405
  H      -1.404677     -3.861689     -0.537832
  H      -0.807221     -1.883778     -1.642752
  H      -2.458457     -1.519363     -2.152069
  H      -3.007150     -0.433993     -0.144577
  H      -1.275669     -0.114574     -0.160855
  H      -0.948715     -2.247040      1.225773
  H      -1.787205     -0.969437      2.067235
  H      -8.371285     -0.961150     11.245482
  H      -8.629380     -2.527570     12.050588
  H     -10.011874     -1.467949     11.700866
  H      -9.678034     -1.790013      9.236355
  H      -9.919063     -3.352038     10.041108
  H      -7.412218     -3.675134     10.107595
  H      -7.214819     -2.158503      9.184182
  H      -8.524122     -4.784645      6.196758
  H      -6.680866     -5.984080      5.219602
  H      -5.711361     -4.486221      5.240405
  H      -7.927693     -6.470566      2.995816
  H      -9.032994     -5.405574      3.846909
  H      -9.438864     -5.588888      1.301333
  H      -7.910656     -4.731584      1.083749
  H      -9.320840     -2.862375      1.132436
  H     -10.560244     -3.671328      2.093490
  H      -9.495466     -3.177953      4.160926
  H      -9.143947     -1.736257      3.219406
  H      -7.111519     -2.482946      4.342525
  H      -6.918338     -2.667725      2.590743
  H      -2.723386      4.503047      7.366170
  H      -1.457938      4.078066      6.193813
  H      -1.286774      3.603140      7.900131
  H      -3.283326      2.066975      7.676059
  H      -3.471923      2.551918      5.977534
  H      -0.998261      1.127669      7.126751
  H      -1.247876      1.604514      5.422325
  H      -3.780465     -2.490284      5.724526
  H      -0.833177     -3.380532      5.499864
  H      -2.290218     -3.797618      4.626094
  H      -3.383947     -3.397159      7.961438
  H      -3.351540     -5.109507      8.369088
  H      -0.843383     -3.343114      8.291854
  H      -1.759808     -3.621262      9.767845
  H      -1.013205     -5.843011      9.988245
  H       0.350122     -5.219009      9.054242
  H      -1.990161     -6.940362      8.142587
  H      -0.273010     -7.171669      7.824623
  H      -1.302023     -6.444602      5.752769
  H      -0.266496     -5.159740      6.342645
  N      -4.610964     -2.236266      5.087779
  H      -5.339660     -2.335376      5.831783
  H      -4.845654     -1.465200      4.442352
  H      -3.201497     -1.724375      5.607609
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.135862927918
  N      -2.725194     -3.613125      2.548167
  C      -1.704710     -4.586285      2.181622
  C      -1.883046     -5.905232      2.928049
  N      -3.297970     -6.112002      3.310948
  C      -4.123496     -6.422660      2.114735
  C      -5.573322     -6.168643      2.443769
  N      -5.752766     -4.801071      2.948453
  Mo     -4.120961     -4.134225      4.051924
  N      -3.595523     -5.119352      5.772556
  C      -3.815238     -6.558410      5.721271
  C      -3.428239     -7.173529      4.353995
  H      -4.877179     -6.772301      5.920970
  H      -3.261625     -7.067834      6.522955
  H      -4.193670     -7.889253      4.029274
  H      -2.477266     -7.720235      4.422464
  H      -6.177839     -6.351525      1.536552
  H      -5.902355     -6.925088      3.182949
  H      -3.788906     -5.756752      1.313082
  H      -3.961475     -7.465441      1.791218
  H      -0.684863     -4.210735      2.394008
  H      -1.743192     -4.779184      1.099306
  H      -1.294678     -5.896274      3.852599
  H      -1.524866     -6.756122      2.323194
  C      -1.142848      2.850417      2.120354
  C      -2.553864      3.027183      1.558192
  C      -3.643026      2.740571      2.577320
  O      -3.610212      1.348591      3.008378
  C      -4.280928      0.461979      2.236845
  O      -4.945175      0.716823      1.250214
  N      -4.169507     -0.798983      2.834254
  C      -4.356096     -1.985568      2.024221
  C      -3.071750     -2.644472      1.453810
  C      -3.438363     -3.292022      0.077707
  C      -2.297718     -3.308639     -0.945289
  C      -1.872935     -1.873249     -1.309684
  C      -2.028082     -0.918313     -0.106998
  C      -1.893325     -1.670995      1.221029
  C      -9.103292     -1.816248     11.294631
  C      -9.278588     -2.513100      9.944457
  C      -7.945189     -2.982855      9.397131
  O      -8.189190     -3.747253      8.180890
  C      -7.237594     -3.689282      7.221768
  O      -6.179658     -3.063789      7.322366
  N      -7.642939     -4.367933      6.111284
  C      -6.743283     -4.912274      5.110212
  C      -7.066075     -4.576851      3.644417
  C      -8.223951     -5.433806      3.100967
  C      -8.750620     -4.875323      1.778151
  C      -9.464892     -3.526252      2.010028
  C      -8.949844     -2.833133      3.283680
  C      -7.451773     -3.072097      3.486185
  C      -1.955907      3.744670      7.054738
  C      -2.678226      2.425349      6.779287
  C      -1.697649      1.346612      6.376369
  O      -2.448742      0.107588      6.173735
  C      -1.726510     -0.941906      5.726904
  O      -0.757373     -0.875100      4.994350
  N      -2.366229     -2.153497      6.174407
  C      -1.897280     -3.429318      5.654051
  C      -2.364083     -4.656955      6.500409
  C      -2.745367     -4.298411      7.952962
  C      -1.499501     -4.084499      8.815405
  C      -0.739004     -5.411909      9.026991
  C      -1.048652     -6.408201      7.897347
  C      -1.187947     -5.690312      6.551149
  H      -0.948841      3.568719      2.931782
  H      -0.385087      3.010049      1.341069
  H      -0.998541      1.838393      2.525883
  H      -2.708920      2.373692      0.685826
  H      -2.697831      4.061631      1.206201
  H      -4.644028      2.959274      2.182310
  H      -3.485133      3.302029      3.509469
  H      -3.292212     -0.841587      3.356610
  H      -5.105510     -1.755847      1.259187
  H      -4.729116     -2.875678      2.575489
  H      -3.858496     -4.295873      0.229792
  H      -4.259964     -2.701476     -0.357200
  H      -2.623878     -3.853845     -1.843768
  H      -1.430769     -3.860603     -0.554350
  H      -0.826863     -1.880781     -1.651481
  H      -2.477233     -1.504505     -2.152158
  H      -3.011561     -0.423896     -0.139188
  H      -1.278615     -0.115380     -0.159925
  H      -0.960270     -2.256607      1.215327
  H      -1.786063     -0.978031      2.067609
  H      -8.444038     -0.939575     11.208859
  H      -8.666326     -2.497076     12.040196
  H     -10.071325     -1.471228     11.681593
  H      -9.743631     -1.826464      9.219719
  H      -9.950455     -3.379257     10.049995
  H      -7.436259     -3.652489     10.108451
  H      -7.273869     -2.145757      9.163318
  H      -8.542021     -4.835324      6.208944
  H      -6.682121     -6.005870      5.231384
  H      -5.726260     -4.503899      5.274345
  H      -7.925510     -6.485762      3.002845
  H      -9.035799     -5.422807      3.847731
  H      -9.427781     -5.596740      1.299146
  H      -7.898307     -4.740761      1.092823
  H      -9.306305     -2.870230      1.140554
  H     -10.551440     -3.680833      2.091095
  H      -9.499228     -3.196259      4.166732
  H      -9.142347     -1.751232      3.233114
  H      -7.112047     -2.502081      4.361984
  H      -6.913593     -2.683741      2.611372
  H      -2.674190      4.529718      7.325798
  H      -1.401419      4.088013      6.168327
  H      -1.239232      3.642548      7.882846
  H      -3.231704      2.097719      7.672798
  H      -3.411762      2.553853      5.966670
  H      -0.942198      1.152462      7.153167
  H      -1.180200      1.601676      5.439792
  H      -3.794969     -2.494892      5.730720
  H      -0.809096     -3.369622      5.522897
  H      -2.259392     -3.774622      4.636082
  H      -3.390955     -3.412020      7.959885
  H      -3.349621     -5.126957      8.355728
  H      -0.851111     -3.346087      8.315848
  H      -1.779593     -3.639666      9.780895
  H      -1.023252     -5.859247      9.991279
  H       0.344107     -5.222059      9.073522
  H      -1.978744     -6.949810      8.130843
  H      -0.258662     -7.170522      7.826707
  H      -1.274665     -6.433528      5.747812
  H      -0.247514     -5.151291      6.355712
  N      -4.627216     -2.242508      5.088754
  H      -5.371325     -2.338070      5.814160
  H      -4.827434     -1.458160      4.447509
  H      -3.178060     -1.716700      5.626146
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.156992434419
  N      -2.744139     -3.617753      2.537181
  C      -1.719112     -4.583093      2.161938
  C      -1.883340     -5.900985      2.910512
  N      -3.295534     -6.115088      3.296700
  C      -4.127401     -6.430702      2.106467
  C      -5.574904     -6.184046      2.452011
  N      -5.750457     -4.820212      2.968104
  Mo     -4.119147     -4.143038      4.047643
  N      -3.570972     -5.118248      5.757196
  C      -3.794834     -6.557448      5.711135
  C      -3.414103     -7.175104      4.343973
  H      -4.856059     -6.769697      5.916488
  H      -3.238166     -7.065958      6.511176
  H      -4.176594     -7.896735      4.025478
  H      -2.459060     -7.715260      4.407869
  H      -6.190465     -6.361656      1.551542
  H      -5.895450     -6.945198      3.189961
  H      -3.803701     -5.763094      1.301652
  H      -3.961159     -7.472502      1.782138
  H      -0.700024     -4.200544      2.364237
  H      -1.766340     -4.777271      1.080136
  H      -1.293219     -5.888715      3.834178
  H      -1.521371     -6.750871      2.306285
  C      -1.142128      2.855148      2.111653
  C      -2.554126      3.033020      1.552988
  C      -3.640839      2.751002      2.575856
  O      -3.606198      1.360173      3.010741
  C      -4.287399      0.474523      2.246479
  O      -4.963135      0.731781      1.268288
  N      -4.162323     -0.789332      2.834539
  C      -4.363217     -1.969400      2.019581
  C      -3.086003     -2.639804      1.448323
  C      -3.459686     -3.283165      0.072280
  C      -2.324223     -3.300246     -0.956292
  C      -1.894373     -1.865025     -1.315541
  C      -2.038409     -0.914439     -0.108010
  C      -1.901805     -1.673659      1.215914
  C      -9.150809     -1.807408     11.274542
  C      -9.320518     -2.528665      9.936805
  C      -7.981724     -2.981957      9.388809
  O      -8.217929     -3.767117      8.184633
  C      -7.270732     -3.706160      7.221364
  O      -6.220711     -3.065849      7.311139
  N      -7.668548     -4.403596      6.119834
  C      -6.754707     -4.935307      5.125291
  C      -7.067762     -4.594844      3.658370
  C      -8.222145     -5.451124      3.105933
  C      -8.743193     -4.889357      1.782434
  C      -9.458735     -3.541027      2.014857
  C      -8.951130     -2.851941      3.293458
  C      -7.454321     -3.090197      3.502281
  C      -1.900852      3.765875      7.036867
  C      -2.621216      2.442718      6.776238
  C      -1.638566      1.357086      6.397638
  O      -2.389792      0.116734      6.206829
  C      -1.668286     -0.940488      5.776691
  O      -0.674276     -0.884348      5.078167
  N      -2.346558     -2.139151      6.194616
  C      -1.877688     -3.414399      5.667840
  C      -2.350142     -4.651269      6.499922
  C      -2.749618     -4.304437      7.949978
  C      -1.514134     -4.088656      8.826337
  C      -0.748098     -5.413400      9.036304
  C      -1.041131     -6.405666      7.898397
  C      -1.171828     -5.681565      6.554784
  H      -0.944687      3.574155      2.921694
  H      -0.385436      3.012622      1.330834
  H      -0.997540      1.843635      2.518552
  H      -2.712837      2.378568      0.681849
  H      -2.696998      4.066755      1.198287
  H      -4.642965      2.969711      2.183939
  H      -3.479586      3.316950      3.504519
  H      -3.279553     -0.829001      3.348291
  H      -5.107166     -1.725262      1.253551
  H      -4.755622     -2.856039      2.564056
  H      -3.883231     -4.285675      0.224900
  H      -4.281451     -2.689377     -0.357920
  H      -2.656104     -3.839983     -1.855992
  H      -1.457571     -3.857894     -0.572787
  H      -0.850320     -1.875864     -1.663467
  H      -2.500936     -1.489433     -2.153400
  H      -3.019321     -0.414265     -0.134405
  H      -1.285177     -0.115097     -0.161789
  H      -0.972140     -2.264315      1.201842
  H      -1.785591     -0.985101      2.065081
  H      -8.508583     -0.919922     11.171443
  H      -8.696397     -2.467373     12.028500
  H     -10.122392     -1.474043     11.662909
  H      -9.802675     -1.862453      9.204145
  H      -9.976159     -3.404982     10.059681
  H      -7.456361     -3.631282     10.107050
  H      -7.327538     -2.135468      9.140565
  H      -8.558524     -4.886807      6.221404
  H      -6.684923     -6.029268      5.240660
  H      -5.741608     -4.523499      5.305908
  H      -7.922788     -6.502882      3.008946
  H      -9.038122     -5.442451      3.848296
  H      -9.417784     -5.609028      1.297160
  H      -7.888279     -4.752229      1.100728
  H      -9.296579     -2.882355      1.147974
  H     -10.545748     -3.696207      2.089078
  H      -9.505304     -3.219040      4.171848
  H      -9.145489     -1.770216      3.245778
  H      -7.117074     -2.522112      4.379828
  H      -6.912850     -2.699660      2.630493
  H      -2.620033      4.556027      7.290415
  H      -1.339029      4.095827      6.149863
  H      -1.190203      3.677200      7.871782
  H      -3.182415      2.129790      7.670284
  H      -3.349423      2.559399      5.957336
  H      -0.890906      1.173764      7.184508
  H      -1.111158      1.597989      5.462894
  H      -3.814455     -2.498282      5.732079
  H      -0.788139     -3.355677      5.548875
  H      -2.230562     -3.748801      4.645170
  H      -3.402395     -3.423011      7.955482
  H      -3.351948     -5.139775      8.341712
  H      -0.864486     -3.343620      8.338562
  H      -1.805536     -3.652063      9.792256
  H      -1.037708     -5.868288      9.995501
  H       0.333491     -5.217803      9.094032
  H      -1.969654     -6.954601      8.120958
  H      -0.246212     -7.163292      7.832026
  H      -1.249071     -6.419425      5.745105
  H      -0.231498     -5.138624      6.370347
  N      -4.643367     -2.251226      5.088850
  H      -5.401983     -2.344543      5.796431
  H      -4.809836     -1.452272      4.456353
  H      -3.156863     -1.709867      5.643261
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.176637672126
  N      -2.761875     -3.622695      2.525743
  C      -1.732291     -4.580160      2.142092
  C      -1.882745     -5.896986      2.893087
  N      -3.292230     -6.118794      3.282315
  C      -4.130837     -6.439240      2.098524
  C      -5.576134     -6.199579      2.459882
  N      -5.748481     -4.839300      2.987078
  Mo     -4.116696     -4.153196      4.041873
  N      -3.546925     -5.117060      5.741158
  C      -3.774286     -6.556481      5.700890
  C      -3.399056     -7.176929      4.333935
  H      -4.834863     -6.767156      5.911181
  H      -3.214832     -7.063867      6.499548
  H      -4.158270     -7.904883      4.022075
  H      -2.439971     -7.710322      4.393883
  H      -6.201914     -6.372014      1.565884
  H      -5.888446     -6.965160      3.196596
  H      -3.818473     -5.769845      1.290637
  H      -3.961171     -7.480059      1.773106
  H      -0.714227     -4.190623      2.334849
  H      -1.787644     -4.775764      1.060841
  H      -1.291185     -5.880311      3.816040
  H      -1.516215     -6.745651      2.289731
  C      -1.143193      2.860059      2.105461
  C      -2.556250      3.037865      1.550017
  C      -3.640707      2.760772      2.576610
  O      -3.603810      1.371470      3.016722
  C      -4.293942      0.485817      2.259973
  O      -4.980739      0.744843      1.289800
  N      -4.155644     -0.780632      2.838280
  C      -4.369611     -1.953707      2.016190
  C      -3.099285     -2.634808      1.443824
  C      -3.480432     -3.273335      0.067379
  C      -2.350823     -3.289171     -0.967496
  C      -1.917489     -1.853576     -1.321173
  C      -2.050103     -0.908566     -0.107980
  C      -1.909936     -1.675315      1.211036
  C      -9.200635     -1.797455     11.251549
  C      -9.362758     -2.543246      9.926615
  C      -8.018238     -2.980476      9.379566
  O      -8.245075     -3.786490      8.187631
  C      -7.301826     -3.724042      7.221113
  O      -6.259391     -3.069767      7.300330
  N      -7.691796     -4.440246      6.128699
  C      -6.765163     -4.959526      5.139742
  C      -7.069316     -4.613242      3.671856
  C      -8.220528     -5.469272      3.111545
  C      -8.737093     -4.904969      1.787499
  C      -9.454415     -3.557678      2.020414
  C      -8.953519     -2.872169      3.303362
  C      -7.457609     -3.108956      3.517746
  C      -1.838727      3.784725      7.017367
  C      -2.559747      2.459307      6.771656
  C      -1.577359      1.365270      6.416688
  O      -2.331192      0.125712      6.237024
  C      -1.611919     -0.940558      5.824360
  O      -0.592418     -0.895260      5.163392
  N      -2.328197     -2.124460      6.210695
  C      -1.858806     -3.399704      5.680210
  C      -2.337422     -4.644798      6.498591
  C      -2.754991     -4.307842      7.945551
  C      -1.530087     -4.089772      8.835730
  C      -0.758883     -5.411726      9.045813
  C      -1.035368     -6.401030      7.900933
  C      -1.157098     -5.672239      6.559101
  H      -0.942948      3.580470      2.913569
  H      -0.387860      3.015319      1.322878
  H      -0.997987      1.849329      2.514207
  H      -2.718087      2.381606      0.680717
  H      -2.698484      4.070590      1.192047
  H      -4.643792      2.978290      2.186792
  H      -3.476626      3.332164      3.501202
  H      -3.268897     -0.819166      3.345120
  H      -5.106515     -1.693505      1.248556
  H      -4.781826     -2.836208      2.553420
  H      -3.906065     -4.275055      0.220249
  H      -4.303211     -2.676897     -0.357155
  H      -2.688883     -3.822955     -1.868418
  H      -1.483846     -3.851908     -0.592237
  H      -0.875804     -1.866502     -1.676046
  H      -2.527562     -1.471011     -2.153315
  H      -3.028800     -0.403496     -0.126855
  H      -1.293699     -0.112254     -0.162210
  H      -0.983460     -2.270398      1.187184
  H      -1.784319     -0.991484      2.062738
  H      -8.575404     -0.899996     11.131386
  H      -8.730351     -2.436093     12.014124
  H     -10.176129     -1.475583     11.639798
  H      -9.860572     -1.898147      9.185544
  H     -10.001973     -3.429131     10.066482
  H      -7.477916     -3.609157     10.105059
  H      -7.380791     -2.125555      9.117009
  H      -8.572789     -4.938171      6.235061
  H      -6.688779     -6.053926      5.248612
  H      -5.756073     -4.545135      5.336009
  H      -7.920252     -6.520792      3.015572
  H      -9.039842     -5.462561      3.850249
  H      -9.409160     -5.623491      1.297051
  H      -7.880128     -4.765117      1.108842
  H      -9.289451     -2.896556      1.155910
  H     -10.541675     -3.713906      2.088920
  H      -9.511415     -3.243201      4.177674
  H      -9.149829     -1.790681      3.258374
  H      -7.123409     -2.542134      4.396814
  H      -6.913499     -2.715550      2.648808
  H      -2.557319      4.580663      7.254043
  H      -1.269697      4.100342      6.129686
  H      -1.133801      3.707696      7.858297
  H      -3.128568      2.161592      7.666161
  H      -3.282900      2.565192      5.947131
  H      -0.837881      1.191583      7.213434
  H      -1.039444      1.591445      5.484251
  H      -3.834898     -2.501728      5.729297
  H      -0.767795     -3.342430      5.575867
  H      -2.202064     -3.722450      4.652893
  H      -3.414277     -3.430978      7.948286
  H      -3.355952     -5.148849      8.327329
  H      -0.879220     -3.338784      8.359017
  H      -1.833085     -3.660477      9.801338
  H      -1.054074     -5.872918     10.000297
  H       0.321034     -5.210481      9.114496
  H      -1.962322     -6.956746      8.112931
  H      -0.235524     -7.153916      7.839785
  H      -1.225275     -6.405565      5.744107
  H      -0.216835     -5.125895      6.385194
  N      -4.656475     -2.262653      5.089015
  H      -5.428016     -2.354604      5.780335
  H      -4.790431     -1.448176      4.469431
  H      -3.134125     -1.705160      5.658531
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.194783394602
  N      -2.778160     -3.628184      2.514563
  C      -1.744078     -4.577790      2.122836
  C      -1.881207     -5.893563      2.876402
  N      -3.288096     -6.123436      3.268364
  C      -4.133672     -6.448437      2.091256
  C      -5.576955     -6.215626      2.467485
  N      -5.746934     -4.858821      3.005566
  Mo     -4.113654     -4.164909      4.035069
  N      -3.523395     -5.116520      5.725065
  C      -3.753968     -6.556188      5.690854
  C      -3.383489     -7.179503      4.324196
  H      -4.814046     -6.765042      5.905267
  H      -3.192232     -7.062509      6.488383
  H      -4.139221     -7.913902      4.019047
  H      -2.420495     -7.706147      4.380704
  H      -6.211857     -6.382926      1.579403
  H      -5.881464     -6.985560      3.202717
  H      -3.832910     -5.777016      1.280544
  H      -3.961182     -7.488221      1.764336
  H      -0.727278     -4.181365      2.306737
  H      -1.806923     -4.774849      1.042119
  H      -1.288574     -5.871510      3.798806
  H      -1.509466     -6.740795      2.274117
  C      -1.150162      2.870713      2.101715
  C      -2.564699      3.045804      1.549637
  C      -3.646460      2.770831      2.579702
  O      -3.605047      1.382918      3.024559
  C      -4.302015      0.496079      2.275109
  O      -5.000579      0.755966      1.313327
  N      -4.149616     -0.772645      2.843352
  C      -4.375264     -1.938955      2.013694
  C      -3.111328     -2.629981      1.440715
  C      -3.499516     -3.263093      0.063301
  C      -2.375664     -3.275438     -0.977726
  C      -1.940412     -1.838776     -1.324840
  C      -2.062206     -0.900748     -0.105117
  C      -1.917526     -1.676269      1.208173
  C      -9.253798     -1.785220     11.224664
  C      -9.406235     -2.556165      9.913221
  C      -8.055575     -2.977035      9.368433
  O      -8.271445     -3.804510      8.189357
  C      -7.331615     -3.741786      7.220225
  O      -6.296839     -3.073872      7.288814
  N      -7.713054     -4.477566      6.137694
  C      -6.774928     -4.985048      5.153721
  C      -7.070808     -4.632304      3.685086
  C      -8.219379     -5.487979      3.117804
  C      -8.732184     -4.921324      1.793412
  C      -9.451151     -3.575038      2.026991
  C      -8.956029     -2.893080      3.313881
  C      -7.460776     -3.128448      3.533092
  C      -1.767025      3.800871      6.992894
  C      -2.491704      2.474607      6.764316
  C      -1.512449      1.370474      6.431576
  O      -2.271535      0.133534      6.264516
  C      -1.556661     -0.943101      5.869748
  O      -0.512160     -0.910103      5.248746
  N      -2.309740     -2.110906      6.223580
  C      -1.840026     -3.386855      5.691647
  C      -2.325546     -4.638939      6.496936
  C      -2.760686     -4.310059      7.940327
  C      -1.546318     -4.089912      8.844054
  C      -0.770735     -5.409281      9.055566
  C      -1.031236     -6.396365      7.904823
  C      -1.143642     -5.664089      6.564144
  H      -0.948738      3.592452      2.908315
  H      -0.396772      3.025918      1.317274
  H      -1.002330      1.860772      2.511462
  H      -2.728240      2.387854      0.681869
  H      -2.708467      4.077493      1.189280
  H      -4.650750      2.985163      2.191590
  H      -3.480821      3.347420      3.500559
  H      -3.259671     -0.810635      3.343615
  H      -5.103384     -1.661807      1.243588
  H      -4.807461     -2.816442      2.543800
  H      -3.925539     -4.264836      0.215690
  H      -4.324133     -2.664912     -0.355090
  H      -2.719584     -3.802759     -1.880185
  H      -1.507890     -3.842570     -0.611025
  H      -0.901195     -1.852362     -1.686764
  H      -2.554678     -1.449120     -2.150558
  H      -3.039098     -0.391795     -0.115402
  H      -1.303286     -0.106833     -0.158910
  H      -0.993953     -2.275054      1.173728
  H      -1.782961     -0.997952      2.063078
  H      -8.646105     -0.878247     11.087232
  H      -8.768588     -2.401535     11.996192
  H     -10.233653     -1.475232     11.611523
  H      -9.918859     -1.933402      9.163192
  H     -10.028315     -3.451330     10.070233
  H      -7.501153     -3.584160     10.101583
  H      -7.435049     -2.114331      9.091142
  H      -8.585005     -4.989449      6.249954
  H      -6.694043     -6.079954      5.255601
  H      -5.769843     -4.568997      5.364808
  H      -7.918571     -6.539328      3.022480
  H      -9.041352     -5.482738      3.853514
  H      -9.402057     -5.638899      1.298639
  H      -7.873573     -4.778894      1.117325
  H      -9.283690     -2.911568      1.164791
  H     -10.538559     -3.732215      2.090680
  H      -9.516867     -3.267878      4.184610
  H      -9.153894     -1.811781      3.271585
  H      -7.129816     -2.562595      4.413634
  H      -6.914363     -2.731844      2.666937
  H      -2.483147      4.603515      7.213880
  H      -1.192350      4.100543      6.103319
  H      -1.066119      3.734384      7.838064
  H      -3.066578      2.193360      7.660355
  H      -3.211331      2.570209      5.935748
  H      -0.780030      1.205843      7.236756
  H      -0.965449      1.580529      5.500588
  H      -3.854804     -2.506402      5.724199
  H      -0.747601     -3.331823      5.603797
  H      -2.173651     -3.696747      4.659652
  H      -3.425405     -3.437032      7.939227
  H      -3.361147     -5.155504      8.313128
  H      -0.893997     -3.333757      8.377797
  H      -1.860866     -3.667045      9.808773
  H      -1.071743     -5.875675     10.005677
  H       0.307462     -5.202887      9.134875
  H      -1.956793     -6.958061      8.106746
  H      -0.226805     -7.144803      7.849537
  H      -1.203455     -6.393542      5.744707
  H      -0.203255     -5.115089      6.400208
  N      -4.666427     -2.276946      5.090425
  H      -5.449225     -2.368407      5.767235
  H      -4.769958     -1.446511      4.487358
  H      -3.109351     -1.703375      5.672938
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.211287459983
  N      -2.793852     -3.634236      2.503005
  C      -1.755388     -4.575949      2.103197
  C      -1.879005     -5.890515      2.859654
  N      -3.283191     -6.128877      3.254604
  C      -4.136088     -6.458488      2.084523
  C      -5.577551     -6.232776      2.474819
  N      -5.746265     -4.879456      3.023535
  Mo     -4.110462     -4.177987      4.026925
  N      -3.499934     -5.116317      5.708764
  C      -3.733321     -6.556292      5.680912
  C      -3.367080     -7.182598      4.314646
  H      -4.793017     -6.763091      5.898883
  H      -3.169623     -7.061507      6.477532
  H      -4.119139     -7.923617      4.016444
  H      -2.400214     -7.702402      4.367933
  H      -6.220446     -6.395169      1.592018
  H      -5.874542     -7.007145      3.208260
  H      -3.847350     -5.784853      1.271140
  H      -3.961054     -7.497179      1.755795
  H      -0.740050     -4.172569      2.278438
  H      -1.825611     -4.774656      1.023060
  H      -1.285334     -5.861981      3.781403
  H      -1.501664     -6.736179      2.258595
  C      -1.158997      2.883627      2.103621
  C      -2.575040      3.055102      1.554606
  C      -3.654094      2.780361      2.587596
  O      -3.607160      1.393607      3.036394
  C      -4.309995      0.505572      2.293537
  O      -5.020723      0.766698      1.340716
  N      -4.143393     -0.765689      2.850392
  C      -4.380527     -1.924711      2.012296
  C      -3.122879     -2.625220      1.438567
  C      -3.518020     -3.251776      0.059501
  C      -2.399999     -3.258187     -0.987710
  C      -1.963799     -1.819803     -1.326581
  C      -2.074552     -0.890719     -0.098983
  C      -1.924646     -1.677134      1.207246
  C      -9.311057     -1.769824     11.193281
  C      -9.452073     -2.567299      9.896621
  C      -8.095005     -2.970918      9.354718
  O      -8.298365     -3.821219      8.189788
  C      -7.361447     -3.759099      7.218409
  O      -6.335124     -3.076917      7.276002
  N      -7.732997     -4.516040      6.147024
  C      -6.784336     -5.012263      5.167573
  C      -7.072684     -4.652968      3.698343
  C      -8.218826     -5.508560      3.125080
  C      -8.728846     -4.939830      1.800588
  C      -9.449712     -3.594721      2.035161
  C      -8.959580     -2.916139      3.325596
  C      -7.464659     -3.149708      3.548699
  C      -1.687882      3.815392      6.962647
  C      -2.418818      2.489343      6.754861
  C      -1.445550      1.374366      6.439896
  O      -2.211994      0.141258      6.288259
  C      -1.503635     -0.946419      5.910952
  O      -0.435260     -0.927413      5.331774
  N      -2.290907     -2.097784      6.233011
  C      -1.821116     -3.375293      5.701554
  C      -2.313853     -4.633146      6.494590
  C      -2.765792     -4.310576      7.934035
  C      -1.561768     -4.088313      8.850802
  C      -0.782260     -5.405138      9.064881
  C      -1.027351     -6.390834      7.909424
  C      -1.130542     -5.656313      6.569297
  H      -0.957460      3.606113      2.909494
  H      -0.407610      3.040324      1.317587
  H      -1.007801      1.874177      2.513310
  H      -2.739372      2.395971      0.687824
  H      -2.721292      4.085989      1.192950
  H      -4.659610      2.990473      2.200709
  H      -3.488030      3.361719      3.505101
  H      -3.250222     -0.804612      3.344296
  H      -5.098423     -1.629194      1.239400
  H      -4.833229     -2.796152      2.535321
  H      -3.942787     -4.254400      0.210228
  H      -4.345330     -2.652574     -0.351919
  H      -2.749783     -3.777985     -1.892231
  H      -1.531094     -3.829562     -0.630389
  H      -0.927235     -1.832963     -1.695933
  H      -2.582917     -1.422254     -2.144841
  H      -3.049749     -0.378322     -0.099233
  H      -1.313282     -0.099011     -0.151314
  H      -1.004132     -2.279531      1.160971
  H      -1.780857     -1.006037      2.066533
  H      -8.722096     -0.853536     11.037465
  H      -8.810985     -2.362046     11.974109
  H     -10.295604     -1.472539     11.578100
  H      -9.979492     -1.968854      9.137131
  H     -10.055691     -3.471659     10.071890
  H      -7.526557     -3.554748     10.095959
  H      -7.492288     -2.100866      9.061470
  H      -8.595469     -5.041755      6.266413
  H      -6.700487     -6.107679      5.262392
  H      -5.783188     -4.595009      5.392437
  H      -7.917432     -6.559705      3.029972
  H      -9.042790     -5.504703      3.858497
  H      -9.396683     -5.656849      1.302313
  H      -7.869080     -4.794711      1.126516
  H      -9.280306     -2.928896      1.175199
  H     -10.537156     -3.753070      2.094902
  H      -9.522430     -3.294744      4.193282
  H      -9.159024     -1.835047      3.286055
  H      -7.137068     -2.584544      4.430667
  H      -6.916476     -2.749598      2.685175
  H      -2.399663      4.625121      7.171399
  H      -1.111792      4.098293      6.068517
  H      -0.986867      3.758556      7.808413
  H      -2.995396      2.225118      7.655047
  H      -3.138901      2.575081      5.925966
  H      -0.716860      1.218357      7.250191
  H      -0.893597      1.567849      5.508126
  H      -3.873510     -2.512517      5.717669
  H      -0.727491     -3.323069      5.631359
  H      -2.145380     -3.671153      4.664792
  H      -3.434960     -3.440708      7.928213
  H      -3.366425     -5.159412      8.298905
  H      -0.907931     -3.327615      8.394340
  H      -1.887699     -3.671049      9.814144
  H      -1.089009     -5.875728     10.011047
  H       0.294178     -5.193858      9.154290
  H      -1.951551     -6.957928      8.102012
  H      -0.218586     -7.135029      7.860451
  H      -1.182640     -6.382644      5.746308
  H      -0.189963     -5.105188      6.414534
  N      -4.674889     -2.293787      5.092565
  H      -5.467314     -2.385819      5.756720
  H      -4.751284     -1.447895      4.508426
  H      -3.083871     -1.703618      5.685881
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.226067067088
  N      -2.809115     -3.639866      2.490969
  C      -1.766487     -4.573580      2.082479
  C      -1.875662     -5.886856      2.842127
  N      -3.276790     -6.134411      3.240893
  C      -4.137462     -6.468684      2.078235
  C      -5.577181     -6.250790      2.482204
  N      -5.745870     -4.901209      3.041699
  Mo     -4.106489     -4.191783      4.017810
  N      -3.475046     -5.116152      5.692363
  C      -3.710909     -6.556496      5.670905
  C      -3.348689     -7.185668      4.305002
  H      -4.770300     -6.761126      5.892127
  H      -3.145345     -7.060667      6.466638
  H      -4.096900     -7.933450      4.013987
  H      -2.377899     -7.698419      4.354881
  H      -6.227081     -6.408452      1.604066
  H      -5.866629     -7.030016      3.213319
  H      -3.861401     -5.792472      1.262407
  H      -3.959865     -7.506123      1.747218
  H      -0.752805     -4.162968      2.248738
  H      -1.844547     -4.774071      1.002989
  H      -1.280632     -5.850817      3.762864
  H      -1.492512     -6.730747      2.242237
  C      -1.166554      2.894475      2.112732
  C      -2.583959      3.064762      1.567044
  C      -3.660533      2.789501      2.602483
  O      -3.608875      1.403299      3.053294
  C      -4.317751      0.515210      2.315888
  O      -5.041056      0.778928      1.372936
  N      -4.137297     -0.759058      2.859493
  C      -4.386092     -1.910155      2.012419
  C      -3.134996     -2.619816      1.437054
  C      -3.537949     -3.239545      0.056384
  C      -2.426854     -3.237692     -0.998095
  C      -1.991632     -1.796994     -1.328327
  C      -2.090400     -0.878149     -0.092053
  C      -1.933009     -1.676740      1.205938
  C      -9.377688     -1.748479     11.153615
  C      -9.503658     -2.575663      9.874203
  C      -8.139184     -2.959871      9.336832
  O      -8.326840     -3.836028      8.188544
  C      -7.391942     -3.775378      7.215504
  O      -6.375877     -3.076876      7.260974
  N      -7.751162     -4.556346      6.157395
  C      -6.792469     -5.041513      5.182296
  C      -7.074312     -4.675831      3.712644
  C      -8.217829     -5.532020      3.134202
  C      -8.726301     -4.961439      1.809967
  C      -9.449913     -3.618058      2.046169
  C      -8.964343     -2.942709      3.339915
  C      -7.469348     -3.173438      3.565853
  C      -1.603086      3.828479      6.927283
  C      -2.341835      2.503164      6.745216
  C      -1.376749      1.377595      6.441551
  O      -2.151659      0.148756      6.309348
  C      -1.451531     -0.949939      5.948318
  O      -0.361217     -0.946353      5.411596
  N      -2.269432     -2.085442      6.240391
  C      -1.800301     -3.365026      5.710105
  C      -2.300531     -4.627564      6.491481
  C      -2.768336     -4.309902      7.926784
  C      -1.574396     -4.085990      8.856116
  C      -0.791690     -5.400547      9.073383
  C      -1.022250     -6.385274      7.914017
  C      -1.116244     -5.649338      6.574048
  H      -0.964300      3.615775      2.919463
  H      -0.417094      3.053675      1.325391
  H      -1.013043      1.884401      2.520027
  H      -2.749640      2.406048      0.700149
  H      -2.731714      4.095669      1.206053
  H      -4.667069      2.996265      2.216783
  H      -3.494092      3.374320      3.517447
  H      -3.240987     -0.800390      3.346757
  H      -5.092892     -1.595150      1.236963
  H      -4.859442     -2.774404      2.528843
  H      -3.959142     -4.244072      0.205177
  H      -4.369531     -2.640742     -0.346752
  H      -2.783075     -3.749635     -1.904545
  H      -1.555866     -3.812528     -0.651501
  H      -0.958271     -1.808386     -1.706483
  H      -2.617176     -1.391598     -2.137754
  H      -3.064209     -0.363221     -0.080314
  H      -1.327374     -0.088083     -0.143069
  H      -1.015486     -2.282162      1.146075
  H      -1.779344     -1.013816      2.069866
  H      -8.809955     -0.822583     10.977306
  H      -8.862417     -2.312914     11.945042
  H     -10.367773     -1.465662     11.535026
  H     -10.046259     -2.005385      9.103842
  H     -10.086304     -3.489538     10.069839
  H      -7.556349     -3.516741     10.087534
  H      -7.556328     -2.082579      9.025488
  H      -8.603231     -5.096439      6.285282
  H      -6.706450     -6.137371      5.270268
  H      -5.795190     -4.623000      5.419808
  H      -7.915229     -6.582745      3.038666
  H      -9.043188     -5.530114      3.865976
  H      -9.391944     -5.678458      1.308799
  H      -7.865927     -4.813012      1.137378
  H      -9.279402     -2.949598      1.188515
  H     -10.537229     -3.778300      2.102678
  H      -9.528127     -3.325616      4.205004
  H      -9.166008     -1.861942      3.303425
  H      -7.145330     -2.608817      4.449315
  H      -6.920214     -2.769189      2.704752
  H      -2.309063      4.645078      7.128752
  H      -1.031908      4.094490      6.024861
  H      -0.896092      3.780930      7.768621
  H      -2.913645      2.255899      7.653295
  H      -3.068136      2.579146      5.921157
  H      -0.646706      1.230064      7.252220
  H      -0.825996      1.554928      5.505762
  H      -3.888503     -2.520735      5.712190
  H      -0.705776     -3.316210      5.657919
  H      -2.115977     -3.645071      4.668304
  H      -3.440737     -3.442313      7.915752
  H      -3.369974     -5.161136      8.284464
  H      -0.918805     -3.321317      8.409089
  H      -1.911422     -3.673760      9.817773
  H      -1.104156     -5.874602     10.015912
  H       0.283019     -5.184913      9.172408
  H      -1.945303     -6.957029      8.097921
  H      -0.209667     -7.125702      7.871529
  H      -1.161511     -6.373128      5.748202
  H      -0.175259     -5.096809      6.427704
  N      -4.681877     -2.312785      5.096482
  H      -5.482135     -2.406845      5.749965
  H      -4.735302     -1.452259      4.532851
  H      -3.057133     -1.705569      5.698512
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.239185732205
  N      -2.824055     -3.644653      2.478786
  C      -1.777670     -4.570339      2.060652
  C      -1.871217     -5.882287      2.823733
  N      -3.268845     -6.139801      3.227384
  C      -4.137708     -6.478753      2.072501
  C      -5.575683     -6.269372      2.489883
  N      -5.745429     -4.923874      3.060538
  Mo     -4.101503     -4.205910      4.008222
  N      -3.448086     -5.116117      5.676058
  C      -3.686265     -6.556925      5.660854
  C      -3.328008     -7.188623      4.295235
  H      -4.745363     -6.759518      5.885171
  H      -3.118791     -7.060193      6.455565
  H      -4.072175     -7.943286      4.011566
  H      -2.353174     -7.693991      4.341262
  H      -6.231682     -6.422358      1.615781
  H      -5.857537     -7.054012      3.217989
  H      -3.874867     -5.799680      1.254499
  H      -3.957472     -7.514782      1.738747
  H      -0.765830     -4.152159      2.217316
  H      -1.864363     -4.772703      0.981921
  H      -1.274363     -5.837924      3.743011
  H      -1.482201     -6.724167      2.224807
  C      -1.169591      2.901982      2.128272
  C      -2.588280      3.074321      1.586635
  C      -3.662526      2.798756      2.624430
  O      -3.607656      1.412590      3.075610
  C      -4.323563      0.525852      2.342903
  O      -5.060003      0.793836      1.411015
  N      -4.130030     -0.751929      2.871393
  C      -4.391673     -1.894414      2.014907
  C      -3.147993     -2.613349      1.436462
  C      -3.560526     -3.226048      0.054568
  C      -2.458176     -3.213900     -1.008906
  C      -2.025664     -1.770441     -1.330405
  C      -2.110493     -0.863035     -0.084724
  C      -1.942884     -1.674917      1.203773
  C      -9.455927     -1.721713     11.104818
  C      -9.562494     -2.581678      9.845453
  C      -8.189572     -2.944112      9.314543
  O      -8.357806     -3.848969      8.185640
  C      -7.423728     -3.790552      7.211853
  O      -6.419683     -3.073960      7.244478
  N      -7.767613     -4.598443      6.169322
  C      -6.799176     -5.072556      5.198505
  C      -7.075429     -4.700651      3.728553
  C      -8.216140     -5.558031      3.145596
  C      -8.724334     -4.985663      1.822060
  C      -9.451513     -3.644598      2.060714
  C      -8.970079     -2.972490      3.357607
  C      -7.474621     -3.199319      3.585231
  C      -1.516998      3.840587      6.884959
  C      -2.263430      2.515691      6.735244
  C      -1.307770      1.380673      6.435551
  O      -2.090992      0.155760      6.328146
  C      -1.400034     -0.953302      5.981807
  O      -0.290501     -0.965889      5.486337
  N      -2.243960     -2.074248      6.246830
  C      -1.776561     -3.356186      5.717642
  C      -2.284621     -4.622557      6.487721
  C      -2.767236     -4.308839      7.918906
  C      -1.583075     -4.084080      8.860369
  C      -0.797870     -5.396717      9.080887
  C      -1.014852     -6.380502      7.918057
  C      -1.099799     -5.643530      6.578098
  H      -0.965255      3.620184      2.937207
  H      -0.422092      3.064049      1.339671
  H      -1.015306      1.890201      2.531036
  H      -2.756570      2.417493      0.718773
  H      -2.735948      4.106042      1.227930
  H      -4.669867      3.003661      2.240139
  H      -3.495076      3.385830      3.537510
  H      -3.230344     -0.797117      3.351580
  H      -5.086779     -1.558757      1.237491
  H      -4.885969     -2.750209      2.525424
  H      -3.975859     -4.233374      0.201469
  H      -4.398133     -2.629073     -0.338490
  H      -2.822035     -3.717652     -1.916886
  H      -1.584094     -3.791598     -0.674941
  H      -0.996350     -1.778989     -1.719397
  H      -2.659536     -1.357179     -2.129260
  H      -3.082994     -0.346194     -0.058639
  H      -1.346133     -0.074243     -0.135074
  H      -1.028504     -2.282964      1.128140
  H      -1.778212     -1.020806      2.072311
  H      -8.912057     -0.786149     10.905885
  H      -8.925497     -2.254242     11.908223
  H     -10.452411     -1.455306     11.481274
  H     -10.120268     -2.043768      9.062784
  H     -10.121618     -3.505092     10.063603
  H      -7.592337     -3.469997     10.076140
  H      -7.628661     -2.059906      8.983021
  H      -8.608183     -5.153597      6.306901
  H      -6.711361     -6.168746      5.279980
  H      -5.805691     -4.652611      5.447588
  H      -7.911681     -6.608085      3.048918
  H      -9.042352     -5.558808      3.876321
  H      -9.387646     -5.703134      1.318477
  H      -7.863915     -4.833246      1.150418
  H      -9.280779     -2.973115      1.205508
  H     -10.538545     -3.807470      2.114633
  H      -9.533722     -3.360329      4.220489
  H      -9.174731     -1.892191      3.324611
  H      -7.154136     -2.635242      4.470242
  H      -6.925626     -2.790303      2.726166
  H      -2.216394      4.663217      7.084739
  H      -0.958901      4.089905      5.969676
  H      -0.796938      3.803083      7.715651
  H      -2.822312      2.285115      7.655739
  H      -3.002856      2.581042      5.922333
  H      -0.570034      1.242120      7.240787
  H      -0.765793      1.542613      5.491803
  H      -3.898260     -2.531697      5.709588
  H      -0.681454     -3.311384      5.683043
  H      -2.084721     -3.618245      4.670632
  H      -3.441580     -3.442583      7.902666
  H      -3.370704     -5.161638      8.269829
  H      -0.925493     -3.315806      8.422727
  H      -1.930854     -3.676665      9.820224
  H      -1.115949     -5.873868     10.019942
  H       0.275166     -5.177294      9.189073
  H      -1.936964     -6.956277      8.093816
  H      -0.198993     -7.117669      7.881900
  H      -1.139086     -6.365123      5.749843
  H      -0.158204     -5.090225      6.439547
  N      -4.687674     -2.333820      5.102736
  H      -5.493955     -2.431562      5.747674
  H      -4.722701     -1.459652      4.560364
  H      -3.029271     -1.709076      5.711418
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.250831973462
  N      -2.838960     -3.648932      2.466611
  C      -1.789520     -4.566808      2.037654
  C      -1.866406     -5.877351      2.804338
  N      -3.260067     -6.145453      3.214080
  C      -4.137525     -6.489141      2.067329
  C      -5.573690     -6.288693      2.497958
  N      -5.745199     -4.947556      3.080045
  Mo     -4.095851     -4.220433      3.998220
  N      -3.419122     -5.116490      5.659710
  C      -3.659483     -6.557885      5.650760
  C      -3.305407     -7.191830      4.285347
  H      -4.718160     -6.758911      5.878337
  H      -3.089751     -7.060254      6.444195
  H      -4.045313     -7.953546      4.009301
  H      -2.326349     -7.689356      4.326854
  H      -6.235051     -6.437091      1.627366
  H      -5.847895     -7.079178      3.222501
  H      -3.888252     -5.807171      1.247317
  H      -3.954694     -7.523688      1.730592
  H      -0.779614     -4.140948      2.183881
  H      -1.885910     -4.771133      0.959838
  H      -1.267215     -5.824082      3.721693
  H      -1.471652     -6.717022      2.206097
  C      -1.166940      2.906004      2.150324
  C      -2.586703      3.083127      1.613071
  C      -3.659063      2.808184      2.653031
  O      -3.602619      1.421832      3.103874
  C      -4.326356      0.537611      2.375237
  O      -5.075967      0.811378      1.455211
  N      -4.120957     -0.744134      2.886986
  C      -4.396773     -1.877093      2.020335
  C      -3.161653     -2.605849      1.437233
  C      -3.585765     -3.210613      0.054364
  C      -2.493929     -3.186424     -1.019599
  C      -2.064435     -1.739985     -1.331450
  C      -2.132545     -0.845710     -0.075311
  C      -1.953129     -1.672716      1.202021
  C      -9.542684     -1.689249     11.047494
  C      -9.626606     -2.584361      9.811139
  C      -8.244887     -2.924119      9.288163
  O      -8.391015     -3.859661      8.181366
  C      -7.456490     -3.804805      7.207889
  O      -6.465441     -3.069599      7.227389
  N      -7.782615     -4.641620      6.183057
  C      -6.805005     -5.104907      5.216270
  C      -7.076335     -4.727105      3.745972
  C      -8.214146     -5.586213      3.159211
  C      -8.723248     -5.012370      1.836684
  C      -9.454525     -3.674005      2.078226
  C      -8.976648     -3.004833      3.377874
  C      -7.480410     -3.226979      3.606091
  C      -1.434837      3.852024      6.835686
  C      -2.187106      2.526750      6.724827
  C      -1.241418      1.384126      6.421087
  O      -2.031666      0.162352      6.343780
  C      -1.349949     -0.955923      6.010100
  O      -0.224435     -0.984443      5.552575
  N      -2.214389     -2.064187      6.252090
  C      -1.749832     -3.348716      5.723767
  C      -2.266001     -4.618250      6.482972
  C      -2.762324     -4.307748      7.910188
  C      -1.587590     -4.082877      8.863292
  C      -0.800380     -5.393874      9.086887
  C      -1.004775     -6.376686      7.920946
  C      -1.081034     -5.638929      6.580931
  H      -0.959343      3.619875      2.962200
  H      -0.421246      3.070663      1.360559
  H      -1.013468      1.891859      2.547422
  H      -2.758647      2.428985      0.743865
  H      -2.732651      4.116138      1.257366
  H      -4.666884      3.012490      2.269936
  H      -3.490200      3.396935      3.564527
  H      -3.218010     -0.794567      3.360390
  H      -5.079512     -1.519571      1.241671
  H      -4.912590     -2.723107      2.525455
  H      -3.993597     -4.221392      0.198983
  H      -4.430732     -2.616322     -0.326648
  H      -2.866885     -3.680934     -1.928959
  H      -1.616340     -3.767327     -0.700390
  H      -1.040063     -1.745368     -1.733236
  H      -2.707995     -1.317892     -2.117804
  H      -3.103166     -0.326537     -0.032557
  H      -1.366415     -0.058632     -0.125187
  H      -1.042788     -2.283905      1.108237
  H      -1.775645     -1.028794      2.075626
  H      -9.024216     -0.744918     10.823769
  H      -8.997860     -2.186290     11.863882
  H     -10.545882     -1.440115     11.417846
  H     -10.198785     -2.082374      9.015156
  H     -10.160787     -3.516337     10.053985
  H      -7.634020     -3.415744     10.061693
  H      -7.706926     -2.034195      8.934572
  H      -8.610962     -5.211865      6.331285
  H      -6.715641     -6.201302      5.291824
  H      -5.815246     -4.683510      5.475808
  H      -7.907270     -6.635403      3.060978
  H      -9.040736     -5.590210      3.889410
  H      -9.384232     -5.730723      1.331306
  H      -7.863324     -4.855652      1.165399
  H      -9.284365     -2.999416      1.225383
  H     -10.541153     -3.840015      2.130236
  H      -9.539209     -3.397816      4.239044
  H      -9.184852     -1.925124      3.348459
  H      -7.163036     -2.663155      4.492328
  H      -6.932726     -2.813263      2.748300
  H      -2.127423      4.679299      7.039890
  H      -0.898854      4.085667      5.903234
  H      -0.694556      3.825537      7.648841
  H      -2.724148      2.311898      7.662034
  H      -2.946623      2.580417      5.930069
  H      -0.489401      1.254976      7.214522
  H      -0.716258      1.532063      5.465535
  H      -3.902783     -2.545724      5.710015
  H      -0.654453     -3.308397      5.705556
  H      -2.051690     -3.590759      4.671726
  H      -3.437522     -3.442000      7.889050
  H      -3.368216     -5.161497      8.254656
  H      -0.927912     -3.311210      8.435059
  H      -1.945761     -3.680210      9.821317
  H      -1.123794     -5.873889     10.022633
  H       0.271049     -5.171111      9.203684
  H      -1.926098     -6.955958      8.089144
  H      -0.186128     -7.111046      7.890800
  H      -1.115166     -6.358618      5.750627
  H      -0.138675     -5.085379      6.449508
  N      -4.692972     -2.357012      5.110895
  H      -5.503403     -2.459957      5.749604
  H      -4.714288     -1.470344      4.589616
  H      -3.001173     -1.713884      5.723828
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.261208398972
  N      -2.853724     -3.653059      2.454491
  C      -1.802227     -4.563854      2.013786
  C      -1.861861     -5.872735      2.784400
  N      -3.251150     -6.151842      3.201334
  C      -4.137353     -6.500561      2.062968
  C      -5.571619     -6.309214      2.506560
  N      -5.745280     -4.972533      3.099886
  Mo     -4.089916     -4.235304      3.987669
  N      -3.388706     -5.117002      5.643332
  C      -3.631242     -6.559027      5.641001
  C      -3.281654     -7.195457      4.275930
  H      -4.689327     -6.758898      5.872137
  H      -3.058927     -7.060269      6.433069
  H      -4.017136     -7.964386      4.007938
  H      -2.298252     -7.684735      4.312369
  H      -6.237714     -6.453380      1.639063
  H      -5.838079     -7.105678      3.227313
  H      -3.901679     -5.815977      1.240926
  H      -3.951992     -7.533677      1.723381
  H      -0.794217     -4.130596      2.148616
  H      -1.909430     -4.770448      0.937124
  H      -1.259979     -5.810004      3.699472
  H      -1.461538     -6.710176      2.186776
  C      -1.160044      2.906982      2.177621
  C      -2.580589      3.091522      1.645003
  C      -3.651566      2.817845      2.686795
  O      -3.594912      1.431073      3.136563
  C      -4.326651      0.550243      2.411172
  O      -5.089108      0.830860      1.503407
  N      -4.110491     -0.735690      2.905003
  C      -4.401117     -1.858524      2.027915
  C      -3.175618     -2.597857      1.439042
  C      -3.613183     -3.193945      0.055631
  C      -2.533424     -3.156513     -1.029943
  C      -2.106508     -1.707123     -1.331366
  C      -2.155106     -0.827290     -0.064145
  C      -1.963179     -1.670895      1.200564
  C      -9.632533     -1.653219     10.984529
  C      -9.692886     -2.583855      9.773320
  C      -8.302917     -2.902278      9.258923
  O      -8.426189     -3.868490      8.175880
  C      -7.489790     -3.818838      7.204019
  O      -6.511334     -3.066390      7.211303
  N      -7.796725     -4.684866      6.198160
  C      -6.810757     -5.137873      5.234993
  C      -7.077233     -4.754737      3.764126
  C      -8.212360     -5.615611      3.174112
  C      -8.722788     -5.040686      1.852573
  C      -9.457709     -3.704728      2.096641
  C      -8.982658     -3.037939      3.398464
  C      -7.485597     -3.255793      3.626762
  C      -1.357361      3.862761      6.783238
  C      -2.113924      2.537158      6.714806
  C      -1.179284      1.388153      6.400033
  O      -1.975369      0.169208      6.355741
  C      -1.302390     -0.957077      6.032844
  O      -0.163832     -1.000520      5.609337
  N      -2.181766     -2.054746      6.255953
  C      -1.720822     -3.342061      5.728446
  C      -2.245385     -4.614068      6.477303
  C      -2.754667     -4.305978      7.900578
  C      -1.589204     -4.081393      8.865023
  C      -0.800299     -5.390888      9.091806
  C      -0.992801     -6.372912      7.923192
  C      -1.060579     -5.634769      6.582963
  H      -0.948204      3.615156      2.993317
  H      -0.415921      3.074212      1.386915
  H      -1.008870      1.889787      2.567770
  H      -2.757071      2.440958      0.773987
  H      -2.723271      4.126295      1.293081
  H      -4.659520      3.022671      2.304575
  H      -3.481087      3.407639      3.597103
  H      -3.204868     -0.792221      3.372340
  H      -5.070775     -1.478651      1.248493
  H      -4.938901     -2.693253      2.528264
  H      -4.012271     -4.208624      0.197723
  H      -4.466513     -2.603035     -0.311613
  H      -2.916833     -3.640763     -1.940486
  H      -1.652321     -3.741269     -0.727316
  H      -1.087951     -1.709482     -1.747624
  H      -2.760628     -1.275226     -2.103521
  H      -3.122959     -0.304947     -0.003036
  H      -1.386401     -0.042719     -0.113752
  H      -1.058022     -2.285922      1.086705
  H      -1.771147     -1.038566      2.079588
  H      -9.138918     -0.702118     10.734796
  H      -9.075046     -2.113252     11.813954
  H     -10.642023     -1.420474     11.348359
  H     -10.277722     -2.119194      8.964001
  H     -10.202761     -3.522321     10.042069
  H      -7.680227     -3.358647     10.044512
  H      -7.786997     -2.008645      8.882549
  H      -8.612844     -5.269309      6.357320
  H      -6.720067     -6.234369      5.305399
  H      -5.824688     -4.715146      5.503973
  H      -7.903079     -6.663945      3.074361
  H      -9.039116     -5.622691      3.904022
  H      -9.381833     -5.760023      1.346054
  H      -7.863590     -4.880283      1.181227
  H      -9.288192     -3.027486      1.245791
  H     -10.543959     -3.873519      2.147186
  H      -9.543865     -3.435377      4.258401
  H      -9.194082     -1.958784      3.372123
  H      -7.170533     -2.691710      4.513578
  H      -6.939598     -2.838695      2.769375
  H      -2.042369      4.693883      6.997137
  H      -0.850392      4.082138      5.831306
  H      -0.592111      3.846685      7.573210
  H      -2.622178      2.336720      7.671112
  H      -2.898171      2.579727      5.943983
  H      -0.408293      1.267448      7.176306
  H      -0.677138      1.523785      5.430308
  H      -3.903321     -2.562370      5.712676
  H      -0.625421     -3.306490      5.725072
  H      -2.017333     -3.562592      4.671718
  H      -3.429902     -3.440114      7.874710
  H      -3.363412     -5.160202      8.238829
  H      -0.927392     -3.306474      8.446232
  H      -1.957626     -3.683322      9.821080
  H      -1.128827     -5.873453     10.024436
  H       0.269558     -5.165067      9.216787
  H      -1.913458     -6.955262      8.084331
  H      -0.171752     -7.104833      7.898955
  H      -1.090102     -6.352926      5.750999
  H      -0.117339     -5.081388      6.458129
  N      -4.698418     -2.382069      5.120039
  H      -5.511268     -2.491242      5.754756
  H      -4.710455     -1.484207      4.618744
  H      -2.973913     -1.719387      5.734976
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.270427853286
  N      -2.867818     -3.656883      2.442615
  C      -1.815507     -4.561844      1.989655
  C      -1.857894     -5.868729      2.764639
  N      -3.242575     -6.159149      3.189494
  C      -4.137201     -6.513379      2.059498
  C      -5.569495     -6.331131      2.515495
  N      -5.745470     -4.998905      3.119520
  Mo     -4.083898     -4.250256      3.976455
  N      -3.357692     -5.117200      5.627069
  C      -3.602790     -6.559692      5.631878
  C      -3.257781     -7.199390      4.267572
  H      -4.660252     -6.758238      5.866639
  H      -3.028058     -7.059580      6.422851
  H      -3.988786     -7.975545      4.008007
  H      -2.270067     -7.680253      4.298798
  H      -6.239734     -6.471581      1.650727
  H      -5.828181     -7.133495      3.232451
  H      -3.914734     -5.826692      1.235318
  H      -3.949276     -7.545206      1.717512
  H      -0.809231     -4.121851      2.112254
  H      -1.934471     -4.771121      0.914432
  H      -1.253327     -5.795970      3.677288
  H      -1.452018     -6.704049      2.167834
  C      -1.152090      2.907696      2.206846
  C      -2.573623      3.101398      1.680319
  C      -3.642761      2.828109      2.724202
  O      -3.585976      1.440568      3.171659
  C      -4.325294      0.563604      2.448667
  O      -5.100336      0.851561      1.553469
  N      -4.098993     -0.726531      2.923775
  C      -4.404424     -1.839033      2.036588
  C      -3.189411     -2.589671      1.441296
  C      -3.641972     -3.177309      0.058204
  C      -2.575603     -3.126235     -1.039737
  C      -2.150965     -1.674105     -1.330991
  C      -2.178005     -0.808856     -0.053050
  C      -1.973119     -1.669161      1.198398
  C      -9.718110     -1.614926     10.919182
  C      -9.757106     -2.579509      9.733991
  C      -8.360320     -2.880209      9.227577
  O      -8.462420     -3.875369      8.168724
  C      -7.522919     -3.833002      7.199630
  O      -6.555522     -3.065990      7.195828
  N      -7.810577     -4.727299      6.213459
  C      -6.817193     -5.170997      5.253596
  C      -7.078191     -4.783358      3.781835
  C      -8.210585     -5.646062      3.188680
  C      -8.721984     -5.070678      1.867715
  C      -9.459979     -3.736621      2.113166
  C      -8.987635     -3.071346      3.416650
  C      -7.489919     -3.285596      3.645433
  C      -1.282145      3.872197      6.732721
  C      -2.043226      2.547687      6.706518
  C      -1.121685      1.392175      6.376597
  O      -1.923314      0.176571      6.365034
  C      -1.258194     -0.956814      6.052002
  O      -0.108698     -1.013830      5.659570
  N      -2.147721     -2.045803      6.259236
  C      -1.690577     -3.335898      5.732489
  C      -2.224031     -4.609617      6.471297
  C      -2.746034     -4.302948      7.890436
  C      -1.589991     -4.079123      8.866317
  C      -0.799934     -5.387336      9.096792
  C      -0.980945     -6.368843      7.925939
  C      -1.039816     -5.630714      6.585305
  H      -0.935124      3.608268      3.027716
  H      -0.410024      3.078883      1.415046
  H      -1.003449      1.886574      2.587629
  H      -2.755610      2.455740      0.806748
  H      -2.712608      4.138472      1.333679
  H      -4.650921      3.033974      2.343303
  H      -3.470347      3.417985      3.633917
  H      -3.191413     -0.789519      3.386003
  H      -5.060561     -1.437282      1.256697
  H      -4.964221     -2.660868      2.532911
  H      -4.031211     -4.196149      0.198243
  H      -4.504421     -2.590655     -0.294143
  H      -2.970394     -3.600009     -1.950955
  H      -1.691112     -3.715123     -0.754664
  H      -1.139034     -1.673630     -1.763055
  H      -2.816253     -1.232315     -2.087828
  H      -3.142337     -0.282767      0.027082
  H      -1.406183     -0.027356     -0.103071
  H      -1.073872     -2.288167      1.063645
  H      -1.765740     -1.048804      2.082506
  H      -9.246635     -0.659823     10.643323
  H      -9.150101     -2.039047     11.760527
  H     -10.732732     -1.395806     11.277143
  H     -10.352445     -2.150946      8.912484
  H     -10.245381     -3.521665     10.028724
  H      -7.728030     -3.302856     10.024295
  H      -7.863820     -1.985312      8.828775
  H      -8.615248     -5.324199      6.383297
  H      -6.725365     -6.267529      5.319805
  H      -5.834846     -4.747107      5.531335
  H      -7.898870     -6.693592      3.087870
  H      -9.037691     -5.655902      3.918104
  H      -9.379318     -5.791100      1.360490
  H      -7.863354     -4.907507      1.196302
  H      -9.290615     -3.057477      1.263808
  H     -10.545941     -3.907635      2.162145
  H      -9.547868     -3.472178      4.275602
  H      -9.201715     -1.992667      3.392431
  H      -7.176697     -2.720515      4.532116
  H      -6.945052     -2.867072      2.787881
  H      -1.957819      4.707601      6.959306
  H      -0.807000      4.078433      5.761555
  H      -0.490794      3.863942      7.496652
  H      -2.519600      2.360634      7.681789
  H      -2.853244      2.581942      5.962565
  H      -0.330076      1.277383      7.132625
  H      -0.645466      1.516853      5.392359
  H      -3.901718     -2.581073      5.716845
  H      -0.595341     -3.305230      5.742574
  H      -1.982072     -3.533881      4.671324
  H      -3.420342     -3.436266      7.859677
  H      -3.358385     -5.157020      8.222505
  H      -0.925785     -3.301212      8.457144
  H      -1.968784     -3.685336      9.820107
  H      -1.133744     -5.872011     10.026437
  H       0.268379     -5.158862      9.229883
  H      -1.901199     -6.953735      8.080195
  H      -0.157956     -7.098794      7.907849
  H      -1.064955     -6.347677      5.752014
  H      -0.095488     -5.077971      6.466931
  N      -4.704356     -2.408555      5.129621
  H      -5.518179     -2.524484      5.762192
  H      -4.711007     -1.500872      4.646600
  H      -2.948273     -1.725280      5.745287
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.278527647322
  N      -2.880229     -3.660392      2.430842
  C      -1.828708     -4.561351      1.965496
  C      -1.854492     -5.865766      2.745482
  N      -3.234547     -6.167524      3.178549
  C      -4.136920     -6.527747      2.056656
  C      -5.567236     -6.354189      2.524189
  N      -5.745334     -5.026335      3.138229
  Mo     -4.077562     -4.265070      3.964166
  N      -3.326788     -5.116660      5.610754
  C      -3.575530     -6.559224      5.623349
  C      -3.234833     -7.203490      4.260550
  H      -4.632645     -6.755368      5.861324
  H      -2.999317     -7.057716      6.413956
  H      -3.961484     -7.986649      4.009660
  H      -2.243032     -7.676143      4.286986
  H      -6.241041     -6.491338      1.661783
  H      -5.818407     -7.162202      3.237424
  H      -3.926754     -5.839656      1.230199
  H      -3.946430     -7.558517      1.712957
  H      -0.823802     -4.115729      2.075048
  H      -1.960325     -4.773826      0.892079
  H      -1.247639     -5.782371      3.655784
  H      -1.442961     -6.699241      2.150012
  C      -1.145076      2.912936      2.228209
  C      -2.569913      3.114836      1.714061
  C      -3.633238      2.839093      2.763435
  O      -3.573977      1.450281      3.206691
  C      -4.320937      0.577421      2.486018
  O      -5.109074      0.872962      1.604336
  N      -4.084945     -0.716920      2.941607
  C      -4.405445     -1.818958      2.044972
  C      -3.201849     -2.581914      1.442911
  C      -3.671074     -3.162487      0.061573
  C      -2.619365     -3.099025     -1.049447
  C      -2.196429     -1.644780     -1.332320
  C      -2.199846     -0.792813     -0.045090
  C      -1.981790     -1.668398      1.193532
  C      -9.791986     -1.576730     10.856482
  C      -9.814659     -2.571315      9.695962
  C      -8.413084     -2.859391      9.195674
  O      -8.498069     -3.879929      8.159601
  C      -7.554612     -3.847099      7.194109
  O      -6.595622     -3.069310      7.180490
  N      -7.824445     -4.767681      6.227726
  C      -6.824775     -5.203550      5.270875
  C      -7.079054     -4.812049      3.797945
  C      -8.208915     -5.676146      3.201421
  C      -8.720431     -5.100586      1.880584
  C      -9.460550     -3.767716      2.126346
  C      -8.990914     -3.103476      3.431232
  C      -7.492868     -3.315259      3.661224
  C      -1.212080      3.879885      6.693004
  C      -1.977636      2.557694      6.703029
  C      -1.069726      1.396134      6.356712
  O      -1.876385      0.184176      6.373259
  C      -1.217576     -0.955468      6.070091
  O      -0.058410     -1.024381      5.707393
  N      -2.113658     -2.037368      6.262736
  C      -1.659839     -3.330102      5.736703
  C      -2.203222     -4.604697      6.465475
  C      -2.738738     -4.298411      7.879891
  C      -1.592929     -4.075886      8.868076
  C      -0.802476     -5.383053      9.103335
  C      -0.971726     -6.364398      7.930643
  C      -1.020244     -5.626727      6.589370
  H      -0.920537      3.604630      3.054536
  H      -0.408557      3.090605      1.432646
  H      -0.996055      1.887539      2.597126
  H      -2.760103      2.475265      0.837709
  H      -2.707771      4.154493      1.374723
  H      -4.643016      3.045511      2.387315
  H      -3.456570      3.427733      3.673035
  H      -3.176061     -0.786882      3.399649
  H      -5.048121     -1.396383      1.264934
  H      -4.987179     -2.626255      2.538084
  H      -4.049968     -4.185334      0.201098
  H      -4.542853     -2.580675     -0.275378
  H      -3.026419     -3.563025     -1.960342
  H      -1.731922     -3.692201     -0.781932
  H      -1.192007     -1.642217     -1.781519
  H      -2.873353     -1.193739     -2.073200
  H      -3.159802     -0.262095      0.053975
  H      -1.424263     -0.015188     -0.097258
  H      -1.089091     -2.291612      1.038016
  H      -1.758421     -1.059254      2.081600
  H      -9.338151     -0.620439     10.556259
  H      -9.215606     -1.969251     11.707416
  H     -10.810097     -1.367162     11.210238
  H     -10.418327     -2.174475      8.864621
  H     -10.285695     -3.514374     10.014879
  H      -7.773351     -3.252616     10.001491
  H      -7.932159     -1.965423      8.776259
  H      -8.619246     -5.374550      6.407506
  H      -6.732270     -6.300122      5.333700
  H      -5.846115     -4.778978      5.557102
  H      -7.895123     -6.723029      3.100053
  H      -9.036709     -5.688161      3.930003
  H      -9.376418     -5.821871      1.372803
  H      -7.862000     -4.935699      1.209324
  H      -9.290459     -3.087326      1.278128
  H     -10.546381     -3.940060      2.173380
  H      -9.550906     -3.506706      4.289204
  H      -9.206824     -2.025133      3.408381
  H      -7.181145     -2.748722      4.547306
  H      -6.948090     -2.897093      2.803330
  H      -1.877738      4.719602      6.933002
  H      -0.766702      4.075680      5.705661
  H      -0.397406      3.875858      7.432035
  H      -2.423879      2.381496      7.694446
  H      -2.810583      2.587610      5.984722
  H      -0.259131      1.284065      7.092588
  H      -0.618465      1.512195      5.359716
  H      -3.899552     -2.601351      5.721473
  H      -0.564915     -3.304500      5.759429
  H      -1.945843     -3.505040      4.671226
  H      -3.411059     -3.430181      7.843566
  H      -3.355839     -5.151612      8.205326
  H      -0.925789     -3.295297      8.469060
  H      -1.982795     -3.685975      9.819017
  H      -1.142332     -5.869298     10.029958
  H       0.264255     -5.152373      9.245086
  H      -1.891996     -6.951201      8.077611
  H      -0.147312     -7.092920      7.919542
  H      -1.040673     -6.342834      5.755073
  H      -0.074484     -5.075181      6.477991
  N      -4.710604     -2.436180      5.138895
  H      -5.524298     -2.559220      5.770713
  H      -4.715149     -1.520041      4.672225
  H      -2.924332     -1.731437      5.755360
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.285545689487
  N      -2.890668     -3.663774      2.418739
  C      -1.842081     -4.563044      1.940642
  C      -1.852104     -5.864459      2.726309
  N      -3.227510     -6.177238      3.168179
  C      -4.137428     -6.543736      2.054448
  C      -5.565574     -6.377867      2.533143
  N      -5.744829     -5.054267      3.156614
  Mo     -4.070484     -4.279800      3.950750
  N      -3.295466     -5.115309      5.594032
  C      -3.549505     -6.557473      5.615282
  C      -3.213293     -7.207850      4.254748
  H      -4.606668     -6.749616      5.856209
  H      -2.972836     -7.054715      6.406212
  H      -3.935960     -7.997642      4.013074
  H      -2.217728     -7.672752      4.276729
  H      -6.242869     -6.511825      1.673071
  H      -5.809586     -7.191127      3.242888
  H      -3.938627     -5.855040      1.225470
  H      -3.944765     -7.573757      1.709724
  H      -0.837919     -4.113339      2.035799
  H      -1.987755     -4.779253      0.869542
  H      -1.243204     -5.769936      3.634204
  H      -1.435100     -6.696470      2.132634
  C      -1.137347      2.921513      2.242534
  C      -2.567589      3.130797      1.746998
  C      -3.620955      2.849696      2.805135
  O      -3.557318      1.458903      3.241860
  C      -4.312266      0.590828      2.523143
  O      -5.113262      0.894506      1.655420
  N      -4.067763     -0.707842      2.958242
  C      -4.403844     -1.798930      2.052555
  C      -3.212571     -2.574802      1.443237
  C      -3.699612     -3.149222      0.064675
  C      -2.663334     -3.074442     -1.059709
  C      -2.241746     -1.618534     -1.335449
  C      -2.220183     -0.778886     -0.040183
  C      -1.989042     -1.668495      1.186033
  C      -9.857556     -1.537992     10.795566
  C      -9.867281     -2.559568      9.658537
  C      -8.462176     -2.838176      9.163087
  O      -8.532843     -3.881510      8.148767
  C      -7.584517     -3.860310      7.187864
  O      -6.632507     -3.073851      7.164365
  N      -7.837755     -4.805773      6.241710
  C      -6.832900     -5.235329      5.287562
  C      -7.079668     -4.840295      3.813400
  C      -8.207220     -5.705390      3.213332
  C      -8.718604     -5.129574      1.892576
  C      -9.460334     -3.797572      2.138491
  C      -8.993255     -3.134396      3.444735
  C      -7.495051     -3.344231      3.676019
  C      -1.152257      3.886925      6.662976
  C      -1.919366      2.566196      6.704768
  C      -1.023885      1.400834      6.339624
  O      -1.833635      0.191634      6.380259
  C      -1.179160     -0.953313      6.087261
  O      -0.011433     -1.032062      5.753065
  N      -2.079148     -2.029537      6.265838
  C      -1.627968     -3.324726      5.740364
  C      -2.182239     -4.599470      6.459298
  C      -2.731653     -4.293019      7.868693
  C      -1.596576     -4.072360      8.869625
  C      -0.806220     -5.378650      9.110186
  C      -0.963956     -6.360059      7.936026
  C      -1.001188     -5.623086      6.594059
  H      -0.902600      3.603152      3.074348
  H      -0.409857      3.107939      1.440675
  H      -0.985335      1.891654      2.597460
  H      -2.768919      2.498728      0.867632
  H      -2.706759      4.173406      1.417302
  H      -4.633726      3.056596      2.437547
  H      -3.437336      3.435341      3.715235
  H      -3.158341     -0.785900      3.413245
  H      -5.034043     -1.356931      1.273108
  H      -5.006988     -2.590459      2.543236
  H      -4.068074     -4.175823      0.204697
  H      -4.580380     -2.572199     -0.256591
  H      -3.082969     -3.529268     -1.969567
  H      -1.773481     -3.671891     -0.809227
  H      -1.245624     -1.614212     -1.802731
  H      -2.930570     -1.158800     -2.059838
  H      -3.175055     -0.242855      0.077547
  H      -1.440383     -0.005776     -0.095943
  H      -1.103197     -2.295807      1.010284
  H      -1.749573     -1.069826      2.077124
  H      -9.418328     -0.582348     10.472474
  H      -9.274167     -1.902166     11.654291
  H     -10.878111     -1.335308     11.146287
  H     -10.477878     -2.191164      8.819189
  H     -10.323976     -3.501756     10.000066
  H      -7.816292     -3.204990      9.976447
  H      -7.994451     -1.946436      8.724444
  H      -8.624431     -5.420178      6.430555
  H      -6.740272     -6.331977      5.347489
  H      -5.857614     -4.810704      5.581989
  H      -7.891472     -6.751674      3.111472
  H      -9.035772     -5.719475      3.941006
  H      -9.373529     -5.851481      1.384264
  H      -7.860278     -4.963363      1.221498
  H      -9.289205     -3.116085      1.291357
  H     -10.546108     -3.970808      2.183489
  H      -9.553264     -3.539768      4.301689
  H      -9.210707     -2.056338      3.423170
  H      -7.184566     -2.776217      4.561356
  H      -6.949927     -2.926932      2.817819
  H      -1.808786      4.729388      6.918153
  H      -0.736845      4.075876      5.661346
  H      -0.315411      3.885854      7.376835
  H      -2.335424      2.397474      7.710498
  H      -2.773846      2.593191      6.012180
  H      -0.195055      1.289745      7.054832
  H      -0.597809      1.511715      5.330970
  H      -3.896706     -2.622923      5.725684
  H      -0.533477     -3.304302      5.774816
  H      -1.907972     -3.476914      4.670934
  H      -3.401226     -3.422774      7.826706
  H      -3.354209     -5.144916      8.187019
  H      -0.926300     -3.289253      8.481100
  H      -1.997844     -3.686122      9.817350
  H      -1.152358     -5.866072     10.033857
  H       0.258930     -5.146111      9.260589
  H      -1.884588     -6.948170      8.075615
  H      -0.138635     -7.087675      7.932315
  H      -1.016858     -6.338550      5.758985
  H      -0.053698     -5.073282      6.489954
  N      -4.716024     -2.464884      5.147764
  H      -5.528330     -2.595402      5.780397
  H      -4.721516     -1.541630      4.695460
  H      -2.900672     -1.737818      5.765024
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.291563676146
  N      -2.899403     -3.666492      2.405977
  C      -1.856307     -4.566394      1.914056
  C      -1.850855     -5.864211      2.705988
  N      -3.221364     -6.187582      3.157898
  C      -4.139245     -6.560387      2.052878
  C      -5.564776     -6.401044      2.543104
  N      -5.743750     -5.081614      3.175723
  Mo     -4.062265     -4.293905      3.936531
  N      -3.262657     -5.112696      5.576614
  C      -3.523287     -6.554188      5.607384
  C      -3.192323     -7.211860      4.249591
  H      -4.580669     -6.741337      5.851537
  H      -2.946471     -7.050260      6.398847
  H      -3.911350     -8.008037      4.018009
  H      -2.193216     -7.669306      4.266922
  H      -6.245983     -6.531717      1.685724
  H      -5.801733     -7.219149      3.249687
  H      -3.951271     -5.871688      1.221138
  H      -3.945057     -7.589919      1.707533
  H      -0.852162     -4.114243      1.992616
  H      -2.018250     -4.786830      0.845941
  H      -1.239569     -5.758213      3.611023
  H      -1.428946     -6.695081      2.114206
  C      -1.124679      2.928277      2.248049
  C      -2.562097      3.146639      1.778333
  C      -3.600622      2.858910      2.849340
  O      -3.532249      1.465216      3.276612
  C      -4.297214      0.603651      2.560062
  O      -5.111257      0.916958      1.707521
  N      -4.046239     -0.699620      2.973442
  C      -4.399912     -1.778923      2.059331
  C      -3.222446     -2.568525      1.441549
  C      -3.728823     -3.138653      0.067343
  C      -2.708800     -3.054824     -1.070914
  C      -2.288137     -1.597963     -1.342153
  C      -2.239731     -0.768648     -0.040811
  C      -1.995547     -1.670246      1.174034
  C      -9.924054     -1.502356     10.735601
  C      -9.920688     -2.548583      9.621105
  C      -8.512166     -2.817667      9.130408
  O      -8.568753     -3.881595      8.136754
  C      -7.614005     -3.872558      7.182206
  O      -6.668404     -3.078422      7.149752
  N      -7.850060     -4.841867      6.256546
  C      -6.840575     -5.265889      5.304954
  C      -7.079522     -4.866860      3.829725
  C      -8.205916     -5.731433      3.225923
  C      -8.716889     -5.154187      1.905666
  C      -9.458602     -3.822279      2.152524
  C      -8.993025     -3.161307      3.460326
  C      -7.494899     -3.370883      3.692453
  C      -1.107298      3.895120      6.643640
  C      -1.870584      2.573319      6.713485
  C      -0.985028      1.407753      6.325768
  O      -1.794834      0.199561      6.386407
  C      -1.142298     -0.949384      6.103627
  O       0.032999     -1.035419      5.796677
  N      -2.044062     -2.021482      6.268189
  C      -1.594385     -3.318703      5.742933
  C      -2.159791     -4.593354      6.452232
  C      -2.722800     -4.286958      7.856736
  C      -1.598415     -4.068182      8.870103
  C      -0.807770     -5.373358      9.115754
  C      -0.954726     -6.355030      7.940541
  C      -0.980926     -5.618859      6.597953
  H      -0.875267      3.598327      3.084952
  H      -0.409901      3.124280      1.437086
  H      -0.968938      1.893634      2.586999
  H      -2.779385      2.523984      0.895985
  H      -2.703331      4.192842      1.461024
  H      -4.617779      3.067909      2.495397
  H      -3.405212      3.439209      3.760370
  H      -3.136551     -0.787561      3.425411
  H      -5.019437     -1.318680      1.281853
  H      -5.023660     -2.553740      2.548767
  H      -4.087073     -4.168589      0.209604
  H      -4.617982     -2.566202     -0.238341
  H      -3.141429     -3.501923     -1.978540
  H      -1.817092     -3.656288     -0.836304
  H      -1.301269     -1.592723     -1.828649
  H      -2.989220     -1.130548     -2.049689
  H      -3.188563     -0.226243      0.095278
  H      -1.455052     -0.001010     -0.102506
  H      -1.117092     -2.301970      0.978730
  H      -1.739219     -1.080772      2.066639
  H      -9.498645     -0.547953     10.391115
  H      -9.334627     -1.839613     11.601171
  H     -10.946929     -1.306394     11.083372
  H     -10.537222     -2.207087      8.774753
  H     -10.363805     -3.489389      9.983650
  H      -7.860961     -3.159458      9.950416
  H      -8.057094     -1.928266      8.674029
  H      -8.629901     -5.462289      6.453089
  H      -6.748248     -6.362646      5.361847
  H      -5.868166     -4.841845      5.607337
  H      -7.889302     -6.777366      3.123018
  H      -9.035067     -5.747139      3.952872
  H      -9.371782     -5.875679      1.396688
  H      -7.858670     -4.987359      1.234594
  H      -9.285852     -3.139506      1.306749
  H     -10.544510     -3.995148      2.195633
  H      -9.553364     -3.568639      4.316137
  H      -9.210952     -2.083310      3.440636
  H      -7.184805     -2.802314      4.577311
  H      -6.948995     -2.954333      2.834248
  H      -1.756761      4.737391      6.916981
  H      -0.723971      4.081785      5.628895
  H      -0.248263      3.897473      7.330677
  H      -2.254989      2.407793      7.732254
  H      -2.746232      2.596721      6.047814
  H      -0.138096      1.296922      7.019213
  H      -0.585205      1.518001      5.306225
  H      -3.893072     -2.645045      5.729213
  H      -0.500429     -3.303147      5.788201
  H      -1.867905     -3.449215      4.670079
  H      -3.389647     -3.414804      7.809783
  H      -3.350461     -5.137764      8.167740
  H      -0.925590     -3.282312      8.491885
  H      -2.010928     -3.685717      9.814563
  H      -1.159424     -5.861795     10.036798
  H       0.255807     -5.138757      9.273916
  H      -1.875733     -6.944225      8.073247
  H      -0.128728     -7.081921      7.943976
  H      -0.992033     -6.333826      5.762279
  H      -0.031683     -5.070978      6.500855
  N      -4.720009     -2.494213      5.156549
  H      -5.529662     -2.632669      5.791538
  H      -4.729415     -1.565068      4.716794
  H      -2.876448     -1.743582      5.774410
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.296703993593
  N      -2.907620     -3.667610      2.392380
  C      -1.872609     -4.569851      1.884456
  C      -1.850532     -5.863545      2.682843
  N      -3.215420     -6.197638      3.146787
  C      -4.142212     -6.576983      2.051665
  C      -5.564369     -6.423654      2.554739
  N      -5.741765     -5.108473      3.196576
  Mo     -4.052952     -4.307141      3.922192
  N      -3.227334     -5.109247      5.558157
  C      -3.494458     -6.550166      5.598763
  C      -3.169836     -7.215157      4.243591
  H      -4.551762     -6.732886      5.847102
  H      -2.916562     -7.044924      6.390186
  H      -3.885112     -8.017880      4.023007
  H      -2.167091     -7.664746      4.255232
  H      -6.250418     -6.550988      1.700833
  H      -5.793736     -7.246386      3.258512
  H      -3.965449     -5.888617      1.216971
  H      -3.946934     -7.606135      1.705778
  H      -0.867970     -4.116486      1.943230
  H      -2.053934     -4.794989      0.820296
  H      -1.235791     -5.745750      3.584085
  H      -1.424410     -6.693252      2.092457
  C      -1.098132      2.924978      2.246131
  C      -2.543411      3.157440      1.808982
  C      -3.562759      2.865362      2.897115
  O      -3.493176      1.467900      3.312602
  C      -4.272756      0.616288      2.599292
  O      -5.099388      0.942519      1.763355
  N      -4.019633     -0.692376      2.989509
  C      -4.395129     -1.758013      2.067408
  C      -3.234130     -2.562035      1.438142
  C      -3.763745     -3.128576      0.070375
  C      -2.762835     -3.037468     -1.084085
  C      -2.342976     -1.580269     -1.353392
  C      -2.263322     -0.760158     -0.047573
  C      -2.004351     -1.672563      1.156063
  C      -9.994350     -1.463825     10.670060
  C      -9.975720     -2.535449      9.580008
  C      -8.563325     -2.794867      9.095491
  O      -8.604968     -3.879398      8.123642
  C      -7.641547     -3.884362      7.177982
  O      -6.701685     -3.083562      7.136989
  N      -7.859970     -4.877001      6.273626
  C      -6.846505     -5.296127      5.324528
  C      -7.078092     -4.892912      3.848293
  C      -8.203567     -5.756653      3.240733
  C      -8.714028     -5.177767      1.921023
  C      -9.455234     -3.845666      2.168749
  C      -8.991012     -3.187072      3.478119
  C      -7.493090     -3.396896      3.711191
  C      -1.084518      3.905675      6.636623
  C      -1.836051      2.578819      6.732325
  C      -0.956654      1.417933      6.317422
  O      -1.762051      0.208011      6.394163
  C      -1.108232     -0.942904      6.120897
  O       0.073716     -1.032816      5.839592
  N      -2.009483     -2.012999      6.270920
  C      -1.559368     -3.311155      5.744781
  C      -2.134910     -4.586475      6.443959
  C      -2.711041     -4.281591      7.843953
  C      -1.597070     -4.063960      8.869067
  C      -0.804506     -5.367189      9.118823
  C      -0.941195     -6.349060      7.942678
  C      -0.957668     -5.613365      6.599773
  H      -0.827944      3.582266      3.086654
  H      -0.399016      3.128319      1.423408
  H      -0.941171      1.885331      2.568642
  H      -2.783051      2.545963      0.924528
  H      -2.684396      4.207918      1.505878
  H      -4.585046      3.080799      2.562391
  H      -3.348579      3.437772      3.808873
  H      -3.109574     -0.793548      3.437313
  H      -5.006374     -1.279522      1.294307
  H      -5.038396     -2.515586      2.556929
  H      -4.112150     -4.161392      0.216263
  H      -4.661141     -2.560031     -0.217815
  H      -3.210579     -3.477743     -1.987713
  H      -1.869405     -3.642830     -0.866250
  H      -1.367236     -1.574914     -1.861811
  H      -3.057726     -1.105566     -2.042185
  H      -3.204591     -0.210034      0.108710
  H      -1.473015      0.000779     -0.118538
  H      -1.134338     -2.309061      0.940031
  H      -1.728678     -1.091551      2.048482
  H      -9.582937     -0.511614     10.303268
  H      -9.400032     -1.772357     11.542973
  H     -11.019941     -1.274785     11.013638
  H     -10.597024     -2.222360      8.726211
  H     -10.405212     -3.473938      9.964272
  H      -7.907762     -3.110533      9.922468
  H      -8.120809     -1.908538      8.621055
  H      -8.634387     -5.501901      6.476547
  H      -6.754318     -6.392941      5.378488
  H      -5.876726     -4.872850      5.634444
  H      -7.886238     -6.802271      3.136615
  H      -9.033281     -5.773952      3.966974
  H      -9.369207     -5.898587      1.411430
  H      -7.855901     -5.010665      1.249883
  H      -9.280548     -3.161691      1.324334
  H     -10.541344     -4.017744      2.209877
  H      -9.551956     -3.596171      4.332684
  H      -9.209094     -2.109072      3.460278
  H      -7.183276     -2.828134      4.595656
  H      -6.945930     -2.981019      2.853297
  H      -1.729889      4.743649      6.932012
  H      -0.737551      4.094787      5.609336
  H      -0.202257      3.914072      7.293568
  H      -2.185666      2.411986      7.763349
  H      -2.733421      2.595506      6.096085
  H      -0.091180      1.308021      6.987420
  H      -0.584967      1.532744      5.287613
  H      -3.889317     -2.667930      5.733104
  H      -0.466042     -3.299357      5.800153
  H      -1.825886     -3.421388      4.669008
  H      -3.376217     -3.408334      7.793280
  H      -3.342358     -5.132351      8.147413
  H      -0.923185     -3.274400      8.500783
  H      -2.020590     -3.686019      9.810509
  H      -1.160047     -5.857053     10.037608
  H       0.257409     -5.129479      9.283375
  H      -1.862132     -6.939817      8.069143
  H      -0.114207     -7.074806      7.952465
  H      -0.964247     -6.327720      5.763447
  H      -0.007070     -5.066873      6.509232
  N      -4.723182     -2.524513      5.166556
  H      -5.529045     -2.671541      5.805023
  H      -4.739455     -1.590378      4.738061
  H      -2.852393     -1.748466      5.785061
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.301160170774
  N      -2.916081     -3.665630      2.377731
  C      -1.891489     -4.571302      1.851058
  C      -1.850676     -5.860586      2.655782
  N      -3.208984     -6.206034      3.134298
  C      -4.145820     -6.593049      2.050619
  C      -5.563812     -6.445676      2.568230
  N      -5.738867     -5.134420      3.219183
  Mo     -4.043106     -4.318028      3.908217
  N      -3.189613     -5.104081      5.538766
  C      -3.461371     -6.545062      5.589225
  C      -3.144035     -7.216674      4.236060
  H      -4.517925     -6.725174      5.843145
  H      -2.880530     -7.037862      6.379632
  H      -3.854821     -8.026617      4.027383
  H      -2.137253     -7.657237      4.240545
  H      -6.255714     -6.570126      1.718782
  H      -5.784590     -7.272757      3.269726
  H      -3.981356     -5.905545      1.212495
  H      -3.949491     -7.621954      1.704574
  H      -0.886240     -4.117447      1.886547
  H      -2.095569     -4.801443      0.791939
  H      -1.231039     -5.730574      3.552031
  H      -1.420992     -6.688860      2.065952
  C      -1.046468      2.903551      2.236106
  C      -2.498958      3.159515      1.838268
  C      -3.495430      2.868557      2.947745
  O      -3.432731      1.466418      3.349412
  C      -4.233957      0.630329      2.641111
  O      -5.072516      0.975041      1.824180
  N      -3.986338     -0.685028      3.007255
  C      -4.389955     -1.734261      2.077807
  C      -3.249314     -2.554118      1.432896
  C      -3.807759     -3.118396      0.074925
  C      -2.830126     -3.022930     -1.099030
  C      -2.410500     -1.566323     -1.370503
  C      -2.293067     -0.753571     -0.062675
  C      -2.017016     -1.675281      1.129961
  C     -10.072377     -1.430383     10.603162
  C     -10.035392     -2.526380      9.538011
  C      -8.618266     -2.775847      9.062261
  O      -8.643874     -3.878754      8.110827
  C      -7.668216     -3.897945      7.178132
  O      -6.731363     -3.093530      7.134193
  N      -7.868349     -4.911047      6.293037
  C      -6.851032     -5.325067      5.346315
  C      -7.075698     -4.917717      3.868974
  C      -8.201098     -5.780026      3.258254
  C      -8.710580     -5.199852      1.938738
  C      -9.450063     -3.866726      2.186358
  C      -8.986788     -3.210187      3.496958
  C      -7.489325     -3.421457      3.731388
  C      -1.089247      3.921110      6.636020
  C      -1.819524      2.584940      6.759825
  C      -0.942535      1.433542      6.313924
  O      -1.738223      0.218796      6.404780
  C      -1.079323     -0.931735      6.140636
  O       0.108534     -1.021901      5.883558
  N      -1.977766     -2.002102      6.275300
  C      -1.524547     -3.299731      5.747225
  C      -2.108110     -4.577414      6.435043
  C      -2.697149     -4.276582      7.830970
  C      -1.593391     -4.058652      8.867149
  C      -0.796127     -5.358506      9.119524
  C      -0.922253     -6.340177      7.942182
  C      -0.930954     -5.604152      6.599482
  H      -0.747462      3.545986      3.078395
  H      -0.365352      3.109831      1.399148
  H      -0.894299      1.858179      2.541747
  H      -2.769130      2.561770      0.953133
  H      -2.633774      4.215227      1.550824
  H      -4.522569      3.098095      2.638249
  H      -3.253288      3.429794      3.859376
  H      -3.075971     -0.804629      3.449236
  H      -4.994923     -1.236201      1.312061
  H      -5.051855     -2.473962      2.568961
  H      -4.146860     -4.153491      0.226680
  H      -4.713474     -2.553253     -0.193163
  H      -3.296235     -3.457783     -1.995961
  H      -1.935179     -3.632318     -0.899415
  H      -1.448507     -1.562665     -1.904448
  H      -3.140623     -1.084660     -2.038046
  H      -3.224308     -0.193459      0.116453
  H      -1.495950     -0.001270     -0.147420
  H      -1.157535     -2.317829      0.891196
  H      -1.717867     -1.101798      2.019666
  H      -9.674459     -0.480904     10.215024
  H      -9.475432     -1.709685     11.484095
  H     -11.101417     -1.248836     10.940407
  H     -10.659108     -2.241779      8.676064
  H     -10.452064     -3.462011      9.942786
  H      -7.960535     -3.066426      9.896650
  H      -8.186956     -1.892597      8.571896
  H      -8.639447     -5.538853      6.498872
  H      -6.758390     -6.421863      5.397362
  H      -5.883843     -4.902239      5.663509
  H      -7.884093     -6.825656      3.153493
  H      -9.031384     -5.797703      3.983799
  H      -9.366717     -5.919734      1.429027
  H      -7.852423     -5.033694      1.267394
  H      -9.272635     -3.182254      1.342908
  H     -10.536538     -4.036945      2.225409
  H      -9.548911     -3.620052      4.350378
  H      -9.204084     -2.132003      3.480303
  H      -7.179547     -2.852447      4.615286
  H      -6.940077     -3.007168      2.873853
  H      -1.733171      4.750798      6.956843
  H      -0.785449      4.114776      5.595955
  H      -0.181781      3.940834      7.257468
  H      -2.128882      2.414598      7.803086
  H      -2.740215      2.589023      6.157549
  H      -0.057523      1.326949      6.958118
  H      -0.601810      1.556758      5.274264
  H      -3.887090     -2.689522      5.737702
  H      -0.431956     -3.289824      5.812675
  H      -1.783051     -3.391455      4.668849
  H      -3.362574     -3.403641      7.777936
  H      -3.329898     -5.128981      8.126566
  H      -0.920638     -3.263834      8.508518
  H      -2.027897     -3.686661      9.805984
  H      -1.153456     -5.850839     10.036282
  H       0.263853     -5.115799      9.289142
  H      -1.842216     -6.933741      8.062798
  H      -0.093354     -7.063686      7.957279
  H      -0.932454     -6.317458      5.762169
  H       0.020117     -5.057625      6.515222
  N      -4.726962     -2.553737      5.177533
  H      -5.528698     -2.709318      5.819671
  H      -4.752139     -1.615427      4.759053
  H      -2.830354     -1.750311      5.797810
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.308310474315
  N      -2.927119     -3.659744      2.358946
  C      -1.915748     -4.570659      1.805620
  C      -1.852025     -5.859042      2.612774
  N      -3.201991     -6.216767      3.116289
  C      -4.154405     -6.617966      2.048428
  C      -5.567189     -6.473264      2.585173
  N      -5.738048     -5.162281      3.245009
  Mo     -4.034582     -4.324399      3.896315
  N      -3.146770     -5.099875      5.518977
  C      -3.412049     -6.545977      5.579532
  C      -3.105813     -7.221121      4.224084
  H      -4.464847     -6.731564      5.845476
  H      -2.819442     -7.033214      6.364500
  H      -3.808870     -8.041728      4.031171
  H      -2.093025     -7.647544      4.215203
  H      -6.267753     -6.596205      1.742818
  H      -5.778112     -7.303157      3.286476
  H      -4.005323     -5.935578      1.203066
  H      -3.958271     -7.648356      1.706768
  H      -0.909811     -4.117534      1.813378
  H      -2.148222     -4.802821      0.752660
  H      -1.221092     -5.719041      3.499687
  H      -1.423628     -6.684539      2.018137
  C      -0.960421      2.860000      2.225191
  C      -2.417431      3.153724      1.872788
  C      -3.389100      2.870067      3.006084
  O      -3.346090      1.462071      3.390327
  C      -4.178144      0.650194      2.688809
  O      -5.027378      1.021662      1.894491
  N      -3.945391     -0.673759      3.028162
  C      -4.385575     -1.702686      2.092276
  C      -3.270548     -2.540286      1.425040
  C      -3.866679     -3.099123      0.080214
  C      -2.919136     -3.000341     -1.118085
  C      -2.497704     -1.545150     -1.392842
  C      -2.332924     -0.741543     -0.084129
  C      -2.036166     -1.674360      1.094768
  C     -10.162980     -1.379501     10.516121
  C     -10.102283     -2.506362      9.484765
  C      -8.679566     -2.743319      9.019417
  O      -8.685113     -3.870170      8.096263
  C      -7.696761     -3.905796      7.177596
  O      -6.765802     -3.094808      7.125094
  N      -7.876798     -4.942866      6.316862
  C      -6.855537     -5.353269      5.373740
  C      -7.076880     -4.948090      3.893764
  C      -8.198119     -5.817316      3.284149
  C      -8.710679     -5.244073      1.962801
  C      -9.455989     -3.913294      2.205499
  C      -8.996650     -3.251220      3.514529
  C      -7.498329     -3.454437      3.750191
  C      -1.114796      3.941383      6.655514
  C      -1.817663      2.593218      6.802680
  C      -0.940080      1.455567      6.322751
  O      -1.721707      0.233389      6.423863
  C      -1.054850     -0.914324      6.165444
  O       0.137980     -1.001467      5.929716
  N      -1.948304     -1.986949      6.284484
  C      -1.490011     -3.282636      5.751615
  C      -2.076191     -4.566629      6.425886
  C      -2.676870     -4.275481      7.819334
  C      -1.582359     -4.054893      8.864921
  C      -0.774875     -5.348626      9.116107
  C      -0.888878     -6.328168      7.935953
  C      -0.894900     -5.589084      6.594995
  H      -0.623622      3.482457      3.068291
  H      -0.298574      3.064773      1.372570
  H      -0.822541      1.807313      2.511649
  H      -2.726851      2.575104      0.987697
  H      -2.536413      4.216206      1.603815
  H      -4.419043      3.124716      2.727058
  H      -3.109403      3.414245      3.917209
  H      -3.034271     -0.818414      3.460342
  H      -4.986056     -1.182293      1.337800
  H      -5.065758     -2.423660      2.587565
  H      -4.198203     -4.135801      0.237891
  H      -4.780461     -2.535039     -0.161660
  H      -3.409390     -3.427936     -2.005550
  H      -2.023487     -3.615729     -0.941920
  H      -1.553207     -1.545024     -1.957091
  H      -3.244930     -1.054111     -2.034125
  H      -3.250514     -0.168975      0.123526
  H      -1.527704     -0.000244     -0.186777
  H      -1.190795     -2.324500      0.828173
  H      -1.707437     -1.110010      1.979813
  H      -9.782534     -0.434855     10.099707
  H      -9.562979     -1.620028     11.406360
  H     -11.196177     -1.207744     10.845665
  H     -10.728760     -2.259508      8.613267
  H     -10.502424     -3.437026      9.916726
  H      -8.019064     -3.000206      9.862570
  H      -8.262734     -1.865480      8.507157
  H      -8.644284     -5.573352      6.527262
  H      -6.759683     -6.449643      5.425876
  H      -5.891505     -4.927364      5.696746
  H      -7.876001     -6.861716      3.182799
  H      -9.028342     -5.836757      4.009654
  H      -9.363921     -5.968819      1.456270
  H      -7.853846     -5.076547      1.290124
  H      -9.280200     -3.230573      1.360292
  H     -10.541803     -4.087736      2.243781
  H      -9.557088     -3.661805      4.368703
  H      -9.219333     -2.174180      3.495099
  H      -7.191660     -2.880028      4.631258
  H      -6.949836     -3.041784      2.891152
  H      -1.759290      4.759475      7.003739
  H      -0.855135      4.142806      5.605007
  H      -0.184003      3.974591      7.240828
  H      -2.086032      2.415737      7.856068
  H      -2.760126      2.582329      6.234810
  H      -0.035836      1.353732      6.940112
  H      -0.631500      1.590848      5.274433
  H      -3.885983     -2.705985      5.748273
  H      -0.398138     -3.271842      5.825645
  H      -1.740889     -3.356311      4.670724
  H      -3.346262     -3.405525      7.767028
  H      -3.306862     -5.132718      8.106488
  H      -0.914824     -3.251616      8.515858
  H      -2.027479     -3.692262      9.802459
  H      -1.130367     -5.846502     10.030554
  H       0.282481     -5.097169      9.289222
  H      -1.805405     -6.928143      8.051093
  H      -0.055374     -7.046341      7.953476
  H      -0.889861     -6.299696      5.755366
  H       0.054359     -5.038703      6.516580
  N      -4.731911     -2.577068      5.195796
  H      -5.528313     -2.741107      5.842806
  H      -4.767805     -1.634699      4.787400
  H      -2.810164     -1.746147      5.817125
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.311419319740
  N      -2.936816     -3.651905      2.344689
  C      -1.938295     -4.567115      1.767978
  C      -1.853143     -5.852955      2.579052
  N      -3.195754     -6.223664      3.100356
  C      -4.160418     -6.632710      2.044886
  C      -5.567952     -6.493613      2.599416
  N      -5.735004     -5.186183      3.271683
  Mo     -4.024393     -4.331429      3.885330
  N      -3.105060     -5.094782      5.499409
  C      -3.371516     -6.543300      5.568482
  C      -3.074788     -7.222632      4.212071
  H      -4.422339     -6.729300      5.842331
  H      -2.772691     -7.028532      6.349963
  H      -3.771866     -8.051304      4.032070
  H      -2.057649     -7.638183      4.192231
  H      -6.276231     -6.612489      1.763056
  H      -5.769476     -7.328839      3.297298
  H      -4.025503     -5.950741      1.196670
  H      -3.963875     -7.662679      1.702075
  H      -0.932558     -4.114320      1.749356
  H      -2.196880     -4.802926      0.721761
  H      -1.215767     -5.701208      3.459491
  H      -1.421918     -6.675732      1.982614
  C      -0.884819      2.813895      2.199186
  C      -2.346664      3.146793      1.907099
  C      -3.282636      2.867931      3.071451
  O      -3.258084      1.453888      3.435331
  C      -4.122579      0.667623      2.743293
  O      -4.983379      1.066372      1.974591
  N      -3.903556     -0.664520      3.053410
  C      -4.379886     -1.671882      2.111411
  C      -3.290831     -2.525440      1.422014
  C      -3.923881     -3.078826      0.091180
  C      -3.006809     -2.975939     -1.130466
  C      -2.584568     -1.521856     -1.408485
  C      -2.373610     -0.727551     -0.100377
  C      -2.056005     -1.671121      1.064363
  C     -10.252186     -1.321597     10.416835
  C     -10.166132     -2.482074      9.425287
  C      -8.738228     -2.705053      8.969021
  O      -8.722166     -3.858371      8.079429
  C      -7.721594     -3.911417      7.174999
  O      -6.799085     -3.091546      7.108722
  N      -7.881172     -4.973827      6.342216
  C      -6.856774     -5.381270      5.402298
  C      -7.075090     -4.977094      3.920291
  C      -8.190193     -5.854841      3.310643
  C      -8.706187     -5.288593      1.987630
  C      -9.459790     -3.961724      2.225947
  C      -9.006798     -3.294548      3.534423
  C      -7.507444     -3.486877      3.772292
  C      -1.145468      3.959213      6.668137
  C      -1.817007      2.598690      6.842574
  C      -0.938857      1.474888      6.331013
  O      -1.705366      0.245002      6.443932
  C      -1.030141     -0.899547      6.191250
  O       0.167218     -0.982863      5.976291
  N      -1.918153     -1.974654      6.294657
  C      -1.454458     -3.267945      5.756400
  C      -2.043858     -4.558352      6.416177
  C      -2.653885     -4.278062      7.808232
  C      -1.567006     -4.057908      8.862029
  C      -0.750663     -5.346854      9.109082
  C      -0.855853     -6.322564      7.925118
  C      -0.859971     -5.578760      6.586846
  H      -0.501981      3.413991      3.038902
  H      -0.250700      3.018232      1.325661
  H      -0.760607      1.753961      2.464106
  H      -2.703368      2.590421      1.025433
  H      -2.450438      4.216050      1.659425
  H      -4.315880      3.148939      2.832912
  H      -2.957276      3.391742      3.979353
  H      -2.991416     -0.833561      3.473777
  H      -4.975691     -1.129413      1.368715
  H      -5.076925     -2.374008      2.611485
  H      -4.247412     -4.117193      0.254109
  H      -4.845088     -2.516018     -0.124272
  H      -3.520497     -3.396525     -2.007940
  H      -2.110671     -3.596694     -0.977655
  H      -1.658325     -1.524241     -2.002144
  H      -3.348119     -1.022057     -2.023241
  H      -3.277278     -0.143790      0.135111
  H      -1.561688      0.003607     -0.221103
  H      -1.224858     -2.327740      0.770627
  H      -1.698598     -1.115712      1.943894
  H      -9.891627     -0.384208      9.967617
  H      -9.648288     -1.517737     11.315286
  H     -11.289242     -1.160686     10.739643
  H     -10.796292     -2.278527      8.545322
  H     -10.547311     -3.405411      9.888932
  H      -8.073961     -2.923195      9.820046
  H      -8.338238     -1.834786      8.430921
  H      -8.644509     -5.606967      6.558975
  H      -6.758591     -6.477325      5.454877
  H      -5.895534     -4.953360      5.730954
  H      -7.860703     -6.897238      3.211907
  H      -9.020634     -5.878369      4.035709
  H      -9.354962     -6.018998      1.483484
  H      -7.850664     -5.117761      1.314125
  H      -9.286025     -3.279681      1.379777
  H     -10.544653     -4.142285      2.262286
  H      -9.565385     -3.707845      4.388496
  H      -9.237057     -2.219136      3.513122
  H      -7.206004     -2.907644      4.651492
  H      -6.959841     -3.073567      2.912841
  H      -1.789702      4.765384      7.043537
  H      -0.933819      4.165554      5.607874
  H      -0.191564      4.009432      7.213684
  H      -2.042413      2.417530      7.905383
  H      -2.780180      2.569016      6.310809
  H      -0.016256      1.379875      6.921349
  H      -0.662668      1.620256      5.274888
  H      -3.883253     -2.726917      5.759482
  H      -0.363349     -3.256537      5.838774
  H      -1.698390     -3.322392      4.673837
  H      -3.326224     -3.410227      7.758760
  H      -3.281756     -5.139690      8.086539
  H      -0.904236     -3.246606      8.522919
  H      -2.020924     -3.705577      9.799292
  H      -1.103394     -5.850916     10.021180
  H       0.304633     -5.088321      9.284265
  H      -1.769693     -6.927591      8.035356
  H      -0.018926     -7.036765      7.943014
  H      -0.851042     -6.285721      5.744122
  H       0.088312     -5.026151      6.513388
  N      -4.735153     -2.605232      5.214746
  H      -5.525840     -2.779031      5.866396
  H      -4.782373     -1.658696      4.817326
  H      -2.789308     -1.745737      5.837338
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.312810591151
  N      -2.939914     -3.651700      2.333098
  C      -1.947037     -4.569117      1.749488
  C      -1.849928     -5.849765      2.566314
  N      -3.187623     -6.226555      3.095776
  C      -4.155162     -6.648233      2.048722
  C      -5.560954     -6.512705      2.609183
  N      -5.730692     -5.201759      3.273849
  Mo     -4.022593     -4.333817      3.874506
  N      -3.093709     -5.084956      5.489615
  C      -3.355770     -6.534220      5.565300
  C      -3.055959     -7.218021      4.212572
  H      -4.406482     -6.721613      5.838753
  H      -2.756058     -7.014030      6.348982
  H      -3.746562     -8.053343      4.038202
  H      -2.035264     -7.624505      4.192964
  H      -6.271639     -6.639473      1.776384
  H      -5.755230     -7.344024      3.313523
  H      -4.027465     -5.971631      1.194896
  H      -3.954762     -7.679482      1.712607
  H      -0.942462     -4.115039      1.717045
  H      -2.217799     -4.810507      0.707654
  H      -1.210626     -5.688576      3.443685
  H      -1.416023     -6.672661      1.972249
  C      -0.812577      2.776597      2.252228
  C      -2.267684      3.136780      1.958785
  C      -3.212801      2.852255      3.114207
  O      -3.209800      1.432737      3.455915
  C      -4.080145      0.667969      2.746979
  O      -4.933901      1.089103      1.982258
  N      -3.887402     -0.669536      3.049233
  C      -4.378802     -1.666634      2.103795
  C      -3.303308     -2.530903      1.407060
  C      -3.958914     -3.095472      0.092184
  C      -3.064604     -2.996528     -1.146289
  C      -2.650354     -1.543282     -1.439475
  C      -2.404220     -0.744342     -0.139980
  C      -2.070941     -1.684433      1.023446
  C     -10.271843     -1.373123     10.443304
  C     -10.188156     -2.522842      9.439154
  C      -8.760458     -2.745133      8.982003
  O      -8.748810     -3.883123      8.072849
  C      -7.735248     -3.936154      7.182976
  O      -6.795423     -3.134062      7.150865
  N      -7.892450     -4.988045      6.336569
  C      -6.863396     -5.390273      5.399121
  C      -7.072327     -4.980805      3.916507
  C      -8.198407     -5.842101      3.303104
  C      -8.705591     -5.265822      1.980953
  C      -9.440622     -3.928785      2.221234
  C      -8.978905     -3.270273      3.531040
  C      -7.482680     -3.484458      3.769576
  C      -1.158379      3.982245      6.640692
  C      -1.832778      2.623221      6.816032
  C      -0.950326      1.496314      6.318706
  O      -1.716769      0.266686      6.431936
  C      -1.036847     -0.878453      6.194863
  O       0.163222     -0.960648      5.994968
  N      -1.923145     -1.954879      6.291876
  C      -1.452800     -3.247771      5.758524
  C      -2.042978     -4.539756      6.414298
  C      -2.666472     -4.258998      7.800136
  C      -1.589586     -4.023963      8.861097
  C      -0.761563     -5.303371      9.118936
  C      -0.854177     -6.287935      7.941300
  C      -0.855099     -5.553586      6.597819
  H      -0.426308      3.353217      3.106789
  H      -0.170127      2.990207      1.387019
  H      -0.705030      1.709717      2.495587
  H      -2.628801      2.601401      1.066040
  H      -2.354008      4.211681      1.729388
  H      -4.240990      3.152133      2.876513
  H      -2.883541      3.356165      4.031909
  H      -2.983489     -0.858039      3.478673
  H      -4.971031     -1.114870      1.365214
  H      -5.083218     -2.359269      2.605519
  H      -4.273453     -4.134612      0.267994
  H      -4.887351     -2.539381     -0.109700
  H      -3.592630     -3.423182     -2.012254
  H      -2.164503     -3.614290     -1.005425
  H      -1.740349     -1.547737     -2.057763
  H      -3.430127     -1.045566     -2.035306
  H      -3.296414     -0.149661      0.111216
  H      -1.587642     -0.022331     -0.282144
  H      -1.248365     -2.346188      0.717488
  H      -1.695849     -1.126769      1.894057
  H      -9.909605     -0.431547     10.004247
  H      -9.668111     -1.580127     11.339442
  H     -11.308541     -1.213816     10.768103
  H     -10.816653     -2.307872      8.560695
  H     -10.572651     -3.450107      9.892147
  H      -8.098945     -2.980534      9.830561
  H      -8.355266     -1.867812      8.459433
  H      -8.664116     -5.616717      6.535959
  H      -6.764777     -6.486404      5.448337
  H      -5.904654     -4.962747      5.734068
  H      -7.883827     -6.888803      3.203050
  H      -9.029969     -5.855322      4.027176
  H      -9.364297     -5.986050      1.474984
  H      -7.847497     -5.105601      1.308130
  H      -9.256793     -3.247803      1.376312
  H     -10.527964     -4.094080      2.256654
  H      -9.543955     -3.676943      4.384079
  H      -9.193734     -2.191626      3.511422
  H      -7.172645     -2.909974      4.649148
  H      -6.928434     -3.079158      2.910219
  H      -1.806089      4.791263      7.003846
  H      -0.934206      4.181892      5.581586
  H      -0.210779      4.035095      7.196861
  H      -2.068923      2.447859      7.877499
  H      -2.790567      2.591419      6.274361
  H      -0.031985      1.405133      6.916208
  H      -0.666316      1.635619      5.263763
  H      -3.896003     -2.724811      5.750307
  H      -0.362518     -3.233337      5.849475
  H      -1.688624     -3.300812      4.674551
  H      -3.346040     -3.397243      7.741865
  H      -3.288686     -5.124989      8.077648
  H      -0.932959     -3.207086      8.523578
  H      -2.054062     -3.672831      9.793642
  H      -1.111714     -5.804696     10.033542
  H       0.290764     -5.033513      9.294998
  H      -1.764952     -6.897685      8.050985
  H      -0.013095     -6.996968      7.968903
  H      -0.838589     -6.265834      5.759652
  H       0.090987     -4.997138      6.525513
  N      -4.747847     -2.609233      5.203526
  H      -5.540937     -2.783501      5.852379
  H      -4.796204     -1.662989      4.806192
  H      -2.795179     -1.733398      5.833260
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.314494247134
  N      -2.946950     -3.635921      2.321758
  C      -1.962570     -4.551863      1.721260
  C      -1.841621     -5.827459      2.540447
  N      -3.168875     -6.217810      3.084568
  C      -4.140982     -6.656323      2.050769
  C      -5.542570     -6.531561      2.623295
  N      -5.718266     -5.220551      3.285153
  Mo     -4.016226     -4.329028      3.867123
  N      -3.065699     -5.069956      5.475443
  C      -3.318225     -6.520792      5.554287
  C      -3.016203     -7.203338      4.203098
  H      -4.367995     -6.712483      5.828734
  H      -2.714420     -6.995136      6.337358
  H      -3.695553     -8.049037      4.034421
  H      -1.989436     -7.593420      4.179050
  H      -6.258175     -6.664774      1.796278
  H      -5.724626     -7.361751      3.331963
  H      -4.027328     -5.984681      1.190714
  H      -3.932870     -7.687670      1.720806
  H      -0.961457     -4.093179      1.666814
  H      -2.254430     -4.797763      0.686278
  H      -1.196928     -5.654519      3.411624
  H      -1.404390     -6.647088      1.944847
  C      -0.695592      2.690926      2.243119
  C      -2.143417      3.100854      1.980638
  C      -3.075736      2.829688      3.149518
  O      -3.109903      1.407363      3.474579
  C      -4.006415      0.675250      2.763940
  O      -4.848578      1.128439      2.004696
  N      -3.853120     -0.669054      3.055544
  C      -4.382533     -1.646126      2.110400
  C      -3.337883     -2.527697      1.391078
  C      -4.045477     -3.111962      0.113203
  C      -3.205689     -3.018955     -1.162660
  C      -2.811468     -1.566722     -1.485330
  C      -2.486247     -0.760441     -0.206855
  C      -2.116156     -1.693657      0.951497
  C     -10.326328     -1.375587     10.403290
  C     -10.229228     -2.542785      9.420880
  C      -8.802979     -2.741322      8.948699
  O      -8.780358     -3.887223      8.049890
  C      -7.752150     -3.950205      7.177525
  O      -6.811029     -3.149245      7.153203
  N      -7.897399     -5.008893      6.337613
  C      -6.861286     -5.407986      5.407130
  C      -7.063084     -5.000554      3.921973
  C      -8.187804     -5.861803      3.306491
  C      -8.688834     -5.288766      1.980648
  C      -9.421864     -3.949215      2.213906
  C      -8.964941     -3.288339      3.524289
  C      -7.470142     -3.504155      3.769770
  C      -1.156109      4.004796      6.747595
  C      -1.853827      2.650737      6.860440
  C      -0.963909      1.526542      6.369759
  O      -1.735884      0.297522      6.442358
  C      -1.046743     -0.844635      6.217362
  O       0.156640     -0.920475      6.035471
  N      -1.926776     -1.926427      6.302328
  C      -1.444304     -3.213483      5.766406
  C      -2.028073     -4.514239      6.410632
  C      -2.666460     -4.243459      7.791366
  C      -1.601203     -3.994352      8.861127
  C      -0.753400     -5.260437      9.121426
  C      -0.829563     -6.248052      7.945300
  C      -0.830706     -5.515982      6.600697
  H      -0.278727      3.237305      3.103227
  H      -0.060323      2.903546      1.372362
  H      -0.616650      1.616327      2.462243
  H      -2.537124      2.590067      1.087437
  H      -2.199602      4.181173      1.767807
  H      -4.098476      3.164706      2.935738
  H      -2.713788      3.310600      4.067135
  H      -2.955492     -0.889268      3.482670
  H      -4.973367     -1.076454      1.384598
  H      -5.094215     -2.325009      2.618370
  H      -4.341719     -4.152134      0.313782
  H      -4.988010     -2.567717     -0.053955
  H      -3.766978     -3.456396     -2.001915
  H      -2.296900     -3.630321     -1.053610
  H      -1.941093     -1.574032     -2.158293
  H      -3.626591     -1.072308     -2.034826
  H      -3.351022     -0.142119      0.080041
  H      -1.661627     -0.058825     -0.396933
  H      -1.310519     -2.363524      0.619545
  H      -1.705836     -1.131005      1.802662
  H      -9.995439     -0.434146      9.939834
  H      -9.703163     -1.549056     11.293229
  H     -11.361443     -1.236161     10.742011
  H     -10.874033     -2.360304      8.546874
  H     -10.585998     -3.469523      9.897095
  H      -8.126856     -2.954829      9.791498
  H      -8.421597     -1.861175      8.413001
  H      -8.676576     -5.632295      6.523614
  H      -6.756693     -6.503510      5.458241
  H      -5.908657     -4.974790      5.748324
  H      -7.875491     -6.909636      3.211828
  H      -9.022278     -5.870300      4.027251
  H      -9.347264     -6.009304      1.474732
  H      -7.828067     -5.132451      1.310308
  H      -9.232148     -3.270889      1.368134
  H     -10.509780     -4.111708      2.244318
  H      -9.534263     -3.692320      4.375785
  H      -9.178111     -2.209416      3.501420
  H      -7.162398     -2.927764      4.649067
  H      -6.911467     -3.102572      2.911127
  H      -1.810223      4.813879      7.098994
  H      -0.879209      4.225371      5.705063
  H      -0.235422      4.032533      7.348864
  H      -2.135544      2.451807      7.906502
  H      -2.788573      2.645766      6.278486
  H      -0.061858      1.421882      6.989488
  H      -0.651414      1.681199      5.325074
  H      -3.909551     -2.722167      5.753831
  H      -0.355072     -3.191139      5.866053
  H      -1.671491     -3.260813      4.680960
  H      -3.356825     -3.390446      7.728616
  H      -3.279558     -5.117613      8.063500
  H      -0.956029     -3.165743      8.530582
  H      -2.078408     -3.653705      9.791128
  H      -1.095866     -5.765826     10.036695
  H       0.294512     -4.973861      9.297505
  H      -1.734790     -6.866700      8.051373
  H       0.018519     -6.948492      7.978632
  H      -0.802905     -6.228529      5.763098
  H       0.110180     -4.950412      6.532746
  N      -4.762763     -2.614018      5.207957
  H      -5.555844     -2.794522      5.854731
  H      -4.816247     -1.666166      4.816263
  H      -2.801442     -1.714047      5.846319
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.315834244487
  N      -2.954998     -3.617221      2.312156
  C      -1.977793     -4.531833      1.697809
  C      -1.836070     -5.802676      2.519377
  N      -3.153885     -6.205155      3.076547
  C      -4.128877     -6.660752      2.054613
  C      -5.526834     -6.544772      2.636441
  N      -5.708472     -5.233742      3.295498
  Mo     -4.013124     -4.319678      3.861418
  N      -3.043866     -5.050445      5.463880
  C      -3.289527     -6.502040      5.546317
  C      -2.981825     -7.184070      4.197660
  H      -4.339358     -6.696774      5.818969
  H      -2.684412     -6.971368      6.331084
  H      -3.648350     -8.040874      4.033870
  H      -1.948764     -7.556754      4.171710
  H      -6.246105     -6.683503      1.813845
  H      -5.699513     -7.374020      3.348534
  H      -4.027457     -5.996081      1.187480
  H      -3.913297     -7.692846      1.732342
  H      -0.980127     -4.068935      1.624314
  H      -2.287394     -4.782061      0.668992
  H      -1.186628     -5.619010      3.384888
  H      -1.395618     -6.619594      1.922665
  C      -0.551709      2.595153      2.276177
  C      -1.984720      3.053148      2.011756
  C      -2.928562      2.803042      3.176050
  O      -3.010274      1.381052      3.490843
  C      -3.930300      0.683455      2.775867
  O      -4.757672      1.169169      2.020387
  N      -3.821958     -0.665982      3.061505
  C      -4.386518     -1.622934      2.117076
  C      -3.370738     -2.519544      1.378101
  C      -4.123767     -3.116658      0.133612
  C      -3.336034     -3.022664     -1.174510
  C      -2.962818     -1.569875     -1.515986
  C      -2.562667     -0.763657     -0.257711
  C      -2.160664     -1.694800      0.892051
  C     -10.362474     -1.388788     10.394636
  C     -10.260968     -2.561314      9.419159
  C      -8.839740     -2.737059      8.923738
  O      -8.813719     -3.884281      8.026861
  C      -7.773340     -3.954592      7.169615
  O      -6.826573     -3.159949      7.159625
  N      -7.907281     -5.019149      6.335397
  C      -6.862890     -5.418057      5.414454
  C      -7.057802     -5.019428      3.925072
  C      -8.172676     -5.892646      3.309202
  C      -8.669564     -5.333162      1.976041
  C      -9.412958     -3.996782      2.194798
  C      -8.969744     -3.324138      3.503904
  C      -7.475008     -3.527182      3.760388
  C      -1.177653      4.034595      6.793606
  C      -1.880397      2.681580      6.888621
  C      -0.988231      1.560594      6.394591
  O      -1.759349      0.330202      6.448711
  C      -1.060911     -0.808790      6.236695
  O       0.145145     -0.878440      6.070362
  N      -1.934293     -1.895934      6.311942
  C      -1.440166     -3.177443      5.774025
  C      -2.017381     -4.486686      6.407734
  C      -2.666866     -4.227218      7.785347
  C      -1.610935     -3.974844      8.863855
  C      -0.750404     -5.233230      9.120848
  C      -0.813818     -6.217030      7.941014
  C      -0.812725     -5.479596      6.599489
  H      -0.123532      3.115186      3.147089
  H       0.095074      2.801756      1.412456
  H      -0.506777      1.515235      2.478331
  H      -2.391259      2.561796      1.113590
  H      -2.005614      4.136312      1.807045
  H      -3.939143      3.174286      2.963682
  H      -2.552654      3.263790      4.098499
  H      -2.933771     -0.919080      3.489959
  H      -4.974294     -1.036388      1.402418
  H      -5.104865     -2.290101      2.629371
  H      -4.401746     -4.158432      0.351131
  H      -5.078120     -2.582783      0.002029
  H      -3.926940     -3.465917     -1.990085
  H      -2.419666     -3.627986     -1.099360
  H      -2.134398     -1.575673     -2.240032
  H      -3.809875     -1.075971     -2.015425
  H      -3.398227     -0.122303      0.062473
  H      -1.731222     -0.082971     -0.490056
  H      -1.369828     -2.370063      0.536698
  H      -1.721648     -1.129952      1.727220
  H     -10.059535     -0.444520      9.918012
  H      -9.718823     -1.543008     11.273475
  H     -11.393430     -1.267465     10.752471
  H     -10.923974     -2.397659      8.555078
  H     -10.592227     -3.490963      9.907994
  H      -8.146040     -2.936343      9.755646
  H      -8.482420     -1.851843      8.379602
  H      -8.693744     -5.637099      6.508150
  H      -6.751531     -6.512623      5.472015
  H      -5.916514     -4.977045      5.760932
  H      -7.853252     -6.939287      3.225061
  H      -9.011431     -5.900646      4.024951
  H      -9.320148     -6.062019      1.471899
  H      -7.805984     -5.176016      1.309496
  H      -9.221299     -3.322972      1.345849
  H     -10.500009     -4.166010      2.218386
  H      -9.541635     -3.726950      4.354257
  H      -9.190854     -2.247007      3.472783
  H      -7.177139     -2.942555      4.637435
  H      -6.913949     -3.127748      2.902150
  H      -1.833110      4.842980      7.144073
  H      -0.887852      4.262656      5.756033
  H      -0.263772      4.054683      7.405473
  H      -2.171198      2.473945      7.930452
  H      -2.810219      2.685283      6.298316
  H      -0.090817      1.449346      7.019925
  H      -0.667086      1.725294      5.354052
  H      -3.925036     -2.714227      5.756858
  H      -0.351965     -3.147446      5.881380
  H      -1.659098     -3.220842      4.687277
  H      -3.362734     -3.378609      7.722270
  H      -3.275946     -5.106574      8.049621
  H      -0.973006     -3.136996      8.543150
  H      -2.097890     -3.645965      9.793034
  H      -1.088632     -5.745665     10.033762
  H       0.294224     -4.936401      9.299557
  H      -1.715692     -6.841842      8.039805
  H       0.038677     -6.912031      7.976181
  H      -0.774944     -6.187946      5.758687
  H       0.124146     -4.906677      6.539316
  N      -4.779122     -2.612547      5.211058
  H      -5.572217     -2.798077      5.856150
  H      -4.837178     -1.663760      4.823248
  H      -2.811040     -1.691002      5.857559
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.317071138146
  N      -2.962026     -3.593470      2.304151
  C      -1.991572     -4.504416      1.673508
  C      -1.825807     -5.771654      2.495083
  N      -3.132091     -6.190015      3.067470
  C      -4.110213     -6.666304      2.059484
  C      -5.503983     -6.562293      2.652630
  N      -5.693763     -5.250422      3.307008
  Mo     -4.007396     -4.310545      3.856503
  N      -3.017512     -5.029467      5.452337
  C      -3.254287     -6.482234      5.536861
  C      -2.935610     -7.161533      4.190941
  H      -4.304474     -6.682630      5.804609
  H      -2.649175     -6.946354      6.324499
  H      -3.583428     -8.033385      4.031426
  H      -1.894298     -7.510243      4.163910
  H      -6.227510     -6.710160      1.835698
  H      -5.663718     -7.389920      3.369660
  H      -4.024515     -6.009903      1.184238
  H      -3.884758     -7.698767      1.745379
  H      -0.998503     -4.035610      1.580348
  H      -2.319496     -4.757715      0.650877
  H      -1.170222     -5.577327      3.353719
  H      -1.381531     -6.584031      1.895087
  C      -0.400166      2.461701      2.265859
  C      -1.815227      2.978532      2.013499
  C      -2.759144      2.764831      3.185039
  O      -2.897290      1.347600      3.497729
  C      -3.850999      0.688779      2.790630
  O      -4.664951      1.208447      2.043019
  N      -3.789112     -0.664382      3.069763
  C      -4.393025     -1.598184      2.127933
  C      -3.409368     -2.509609      1.367007
  C      -4.210193     -3.124663      0.162911
  C      -3.483442     -3.028426     -1.179842
  C      -3.139043     -1.574450     -1.542355
  C      -2.660122     -0.766490     -0.311975
  C      -2.217397     -1.692576      0.826825
  C     -10.408605     -1.405496     10.373287
  C     -10.298893     -2.585064      9.407328
  C      -8.883823     -2.732826      8.886197
  O      -8.849858     -3.886138      7.997536
  C      -7.794896     -3.965537      7.159198
  O      -6.849588     -3.169026      7.155900
  N      -7.915338     -5.036791      6.331766
  C      -6.862168     -5.433267      5.420342
  C      -7.047633     -5.037354      3.928226
  C      -8.159379     -5.911885      3.308620
  C      -8.649247     -5.355958      1.971276
  C      -9.393321     -4.018622      2.182383
  C      -8.957881     -3.343478      3.492745
  C      -7.464547     -3.545593      3.758160
  C      -1.211732      4.062395      6.881924
  C      -1.922043      2.710973      6.939030
  C      -1.023922      1.596926      6.440143
  O      -1.792883      0.364276      6.463830
  C      -1.082455     -0.769391      6.263494
  O       0.126619     -0.829987      6.115695
  N      -1.946284     -1.863996      6.327055
  C      -1.436474     -3.137388      5.785439
  C      -2.004029     -4.457265      6.406115
  C      -2.664453     -4.213343      7.781247
  C      -1.617818     -3.952662      8.867044
  C      -0.738142     -5.198821      9.119623
  C      -0.787714     -6.180099      7.937326
  C      -0.789853     -5.438764      6.597913
  H       0.053790      2.957624      3.137781
  H       0.249163      2.648880      1.399607
  H      -0.397309      1.379072      2.458991
  H      -2.248162      2.505754      1.117727
  H      -1.793329      4.062064      1.810881
  H      -3.754826      3.179404      2.982483
  H      -2.356387      3.206267      4.105900
  H      -2.909751     -0.952544      3.494322
  H      -4.977261     -0.993236      1.425877
  H      -5.117186     -2.253726      2.645448
  H      -4.462767     -4.168769      0.399203
  H      -5.177789     -2.605650      0.072823
  H      -4.105944     -3.479977     -1.966908
  H      -2.558425     -3.624774     -1.144349
  H      -2.360971     -1.576182     -2.320229
  H      -4.019866     -1.084464     -1.984027
  H      -3.464808     -0.104827      0.042862
  H      -1.827769     -0.104566     -0.591258
  H      -1.442199     -2.371743      0.445798
  H      -1.747276     -1.122584      1.641240
  H     -10.137762     -0.459216      9.881636
  H      -9.743930     -1.535780     11.240267
  H     -11.434740     -1.304906     10.750819
  H     -10.981947     -2.445709      8.554675
  H     -10.598947     -3.517290      9.911163
  H      -8.169848     -2.908689      9.706111
  H      -8.557407     -1.844106      8.328184
  H      -8.709848     -5.648609      6.488349
  H      -6.744958     -6.527113      5.480428
  H      -5.922237     -4.985855      5.774326
  H      -7.840706     -6.959112      3.230013
  H      -9.002014     -5.916804      4.019790
  H      -9.297511     -6.086051      1.465964
  H      -7.782365     -5.200748      1.308580
  H      -9.195738     -3.346739      1.333264
  H     -10.480582     -4.187076      2.199468
  H      -9.534558     -3.744870      4.340549
  H      -9.179206     -2.266480      3.458449
  H      -7.171934     -2.958663      4.635553
  H      -6.898749     -3.148159      2.901935
  H      -1.870256      4.867476      7.234115
  H      -0.900097      4.308120      5.854679
  H      -0.309976      4.066854      7.511840
  H      -2.232741      2.485408      7.971271
  H      -2.840372      2.730934      6.330748
  H      -0.134668      1.475759      7.075175
  H      -0.688389      1.777881      5.406870
  H      -3.943548     -2.709338      5.762914
  H      -0.349577     -3.097145      5.901738
  H      -1.645928     -3.175391      4.697090
  H      -3.370088     -3.372685      7.719165
  H      -3.264394     -5.101111      8.038186
  H      -0.991919     -3.102604      8.555235
  H      -2.114765     -3.638123      9.795874
  H      -1.067010     -5.718810     10.031661
  H       0.302179     -4.886773      9.297591
  H      -1.683548     -6.814244      8.031512
  H       0.071754     -6.866414      7.973471
  H      -0.743022     -6.143614      5.754570
  H       0.141664     -4.856820      6.542158
  N      -4.798043     -2.615457      5.216923
  H      -5.590859     -2.808728      5.859907
  H      -4.862743     -1.665339      4.834440
  H      -2.825224     -1.667934      5.874127
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.318323626097
  N      -2.966110     -3.565757      2.297952
  C      -2.005170     -4.475336      1.650936
  C      -1.816129     -5.737562      2.473861
  N      -3.111143     -6.169980      3.061021
  C      -4.090944     -6.667492      2.066732
  C      -5.480488     -6.573786      2.669839
  N      -5.677714     -5.261129      3.319148
  Mo     -4.001380     -4.295720      3.852570
  N      -2.993723     -5.002206      5.442814
  C      -3.227266     -6.455067      5.529153
  C      -2.891822     -7.132443      4.188178
  H      -4.279917     -6.657938      5.785729
  H      -2.628307     -6.915876      6.323342
  H      -3.517627     -8.020882      4.031855
  H      -1.841889     -7.454281      4.163931
  H      -6.207693     -6.729834      1.857952
  H      -5.629490     -7.399629      3.391477
  H      -4.020113     -6.021320      1.182356
  H      -3.855640     -7.700642      1.762233
  H      -1.016568     -4.002224      1.535543
  H      -2.353283     -4.732776      0.635697
  H      -1.154697     -5.531746      3.325451
  H      -1.368135     -6.546381      1.871821
  C      -0.262840      2.327498      2.225074
  C      -1.656504      2.912357      2.004480
  C      -2.588230      2.728165      3.190731
  O      -2.774754      1.316223      3.497827
  C      -3.761783      0.696029      2.802399
  O      -4.569959      1.249646      2.072939
  N      -3.744788     -0.659296      3.075174
  C      -4.391915     -1.566808      2.138506
  C      -3.445551     -2.497522      1.356936
  C      -4.297220     -3.130333      0.199254
  C      -3.639543     -3.031801     -1.178656
  C      -3.323567     -1.577192     -1.560816
  C      -2.756819     -0.770728     -0.366278
  C      -2.273193     -1.693117      0.758242
  C     -10.439463     -1.435818     10.386485
  C     -10.331872     -2.609287      9.412977
  C      -8.928908     -2.725184      8.852944
  O      -8.895872     -3.875088      7.959926
  C      -7.825406     -3.963705      7.142506
  O      -6.872926     -3.175869      7.159842
  N      -7.932662     -5.040090      6.320278
  C      -6.867383     -5.438196      5.424293
  C      -7.038572     -5.052456      3.926897
  C      -8.136853     -5.940116      3.302432
  C      -8.613677     -5.400747      1.953588
  C      -9.369253     -4.066470      2.142304
  C      -8.957596     -3.377934      3.453307
  C      -7.466403     -3.565517      3.740948
  C      -1.227201      4.088207      6.981943
  C      -1.959546      2.747168      6.969296
  C      -1.044920      1.630108      6.509185
  O      -1.819276      0.400967      6.478739
  C      -1.099904     -0.730031      6.297363
  O       0.112348     -0.785592      6.174846
  N      -1.957328     -1.829717      6.347261
  C      -1.432850     -3.095305      5.803093
  C      -1.993851     -4.425135      6.408398
  C      -2.665664     -4.197790      7.780699
  C      -1.628963     -3.934298      8.875624
  C      -0.732684     -5.170170      9.121520
  C      -0.769862     -6.146328      7.934954
  C      -0.772658     -5.398433      6.599202
  H       0.227599      2.787056      3.097151
  H       0.380364      2.499471      1.351102
  H      -0.307244      1.242447      2.399326
  H      -2.126246      2.470428      1.111425
  H      -1.587910      3.996089      1.813739
  H      -3.570037      3.182866      3.007410
  H      -2.153655      3.147869      4.107492
  H      -2.873733     -0.983534      3.491381
  H      -4.968152     -0.941395      1.447739
  H      -5.124449     -2.207546      2.660874
  H      -4.521638     -4.176488      0.453613
  H      -5.276396     -2.626404      0.157384
  H      -4.297088     -3.489168     -1.933273
  H      -2.709162     -3.621689     -1.189163
  H      -2.605870     -1.575748     -2.394584
  H      -4.235869     -1.088315     -1.934859
  H      -3.522915     -0.084433      0.023905
  H      -1.923943     -0.132758     -0.695908
  H      -1.518222     -2.379091      0.350093
  H      -1.767495     -1.119148      1.548186
  H     -10.201503     -0.482317      9.891843
  H      -9.748900     -1.555801     11.234507
  H     -11.456777     -1.357799     10.792139
  H     -11.040856     -2.481588      8.579884
  H     -10.598237     -3.549594      9.920701
  H      -8.188739     -2.886394      9.652328
  H      -8.637616     -1.828120      8.288446
  H      -8.737355     -5.643285      6.456633
  H      -6.744531     -6.530968      5.492402
  H      -5.935235     -4.982907      5.787751
  H      -7.810964     -6.986213      3.238973
  H      -8.988262     -5.942973      4.003023
  H      -9.250693     -6.140177      1.447598
  H      -7.739758     -5.245883      1.300066
  H      -9.162956     -3.400308      1.290749
  H     -10.455562     -4.241575      2.144525
  H      -9.542795     -3.777512      4.296124
  H      -9.187336     -2.303109      3.407734
  H      -7.191849     -2.969983      4.618072
  H      -6.892146     -3.169010      2.889841
  H      -1.895443      4.897881      7.303832
  H      -0.844414      4.345911      5.982006
  H      -0.369009      4.067833      7.669780
  H      -2.339676      2.509227      7.975087
  H      -2.835030      2.793310      6.301545
  H      -0.191075      1.495803      7.188548
  H      -0.652277      1.817935      5.497626
  H      -3.963587     -2.698055      5.768862
  H      -0.347697     -3.046687      5.931272
  H      -1.629893     -3.127070      4.712612
  H      -3.378252     -3.362769      7.720591
  H      -3.259429     -5.092448      8.027936
  H      -1.013446     -3.072493      8.575978
  H      -2.136146     -3.636056      9.804265
  H      -1.053079     -5.698772     10.031602
  H       0.303701     -4.845271      9.299566
  H      -1.661092     -6.787878      8.022476
  H       0.094915     -6.825927      7.971439
  H      -0.718119     -6.098145      5.751981
  H       0.154978     -4.809826      6.549481
  N      -4.816509     -2.610088      5.220406
  H      -5.611164     -2.808180      5.859398
  H      -4.883754     -1.658637      4.842877
  H      -2.836615     -1.640402      5.893477
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.319239871948
  N      -2.971490     -3.542924      2.292886
  C      -2.018601     -4.449585      1.630078
  C      -1.807606     -5.708204      2.452141
  N      -3.091568     -6.153817      3.053652
  C      -4.073767     -6.668968      2.072250
  C      -5.458478     -6.586427      2.686793
  N      -5.662785     -5.272747      3.330902
  Mo     -3.995247     -4.285968      3.850239
  N      -2.971285     -4.982762      5.434222
  C      -3.200892     -6.436005      5.520078
  C      -2.850447     -7.109284      4.182482
  H      -4.255282     -6.642730      5.766540
  H      -2.606930     -6.894772      6.319243
  H      -3.455363     -8.012531      4.028184
  H      -1.793195     -7.406080      4.159649
  H      -6.190162     -6.752303      1.881182
  H      -5.594461     -7.410122      3.413653
  H      -4.018251     -6.030030      1.181377
  H      -3.829311     -7.701674      1.773448
  H      -1.034829     -3.971572      1.495170
  H      -2.384365     -4.710003      0.621581
  H      -1.139672     -5.493257      3.296455
  H      -1.357121     -6.513009      1.846569
  C      -0.147539      2.211016      2.235859
  C      -1.517560      2.847605      2.010698
  C      -2.459632      2.695575      3.193288
  O      -2.688718      1.291369      3.504041
  C      -3.697186      0.699823      2.815013
  O      -4.492920      1.276852      2.089863
  N      -3.714865     -0.656026      3.083868
  C      -4.394950     -1.542262      2.151765
  C      -3.479054     -2.486247      1.352052
  C      -4.373222     -3.129354      0.233969
  C      -3.774820     -3.029129     -1.170374
  C      -3.479807     -1.574149     -1.565665
  C      -2.838789     -0.771787     -0.405429
  C      -2.324229     -1.692738      0.706053
  C     -10.473791     -1.449879     10.374743
  C     -10.359570     -2.628723      9.408571
  C      -8.969344     -2.710886      8.812258
  O      -8.929526     -3.866936      7.927568
  C      -7.846981     -3.963898      7.127213
  O      -6.897408     -3.172521      7.147338
  N      -7.941467     -5.048388      6.314392
  C      -6.867477     -5.446806      5.429650
  C      -7.028217     -5.065898      3.929330
  C      -8.120000     -5.958618      3.300712
  C      -8.587359     -5.426916      1.945443
  C      -9.346527     -4.092855      2.121393
  C      -8.948419     -3.398440      3.433389
  C      -7.459382     -3.580811      3.735478
  C      -1.252072      4.109009      7.035524
  C      -1.995290      2.775062      6.975173
  C      -1.066323      1.654054      6.556309
  O      -1.841225      0.426586      6.490080
  C      -1.114043     -0.701487      6.324146
  O       0.100305     -0.751521      6.220445
  N      -1.964717     -1.806292      6.363707
  C      -1.427659     -3.064234      5.815505
  C      -1.981372     -4.402652      6.408139
  C      -2.660276     -4.190257      7.779192
  C      -1.630256     -3.924023      8.880006
  C      -0.718606     -5.150257      9.118479
  C      -0.747194     -6.122100      7.928492
  C      -0.753821     -5.368960      6.595721
  H       0.355114      2.647744      3.112663
  H       0.505991      2.363066      1.365844
  H      -0.233610      1.127490      2.403929
  H      -1.999524      2.424284      1.115088
  H      -1.408345      3.928393      1.822194
  H      -3.426339      3.179543      3.004398
  H      -2.017001      3.105241      4.110816
  H      -2.850849     -1.007939      3.492873
  H      -4.966184     -0.901222      1.471015
  H      -5.132525     -2.173028      2.678157
  H      -4.577381     -4.176483      0.500372
  H      -5.357970     -2.633942      0.233940
  H      -4.462121     -3.488334     -1.896908
  H      -2.843845     -3.616666     -1.220413
  H      -2.816347     -1.570767     -2.443082
  H      -4.413322     -1.083289     -1.880135
  H      -3.567869     -0.062110      0.012005
  H      -2.005679     -0.158014     -0.777862
  H      -1.587561     -2.385120      0.276093
  H      -1.788815     -1.116840      1.474922
  H     -10.275311     -0.494713      9.866133
  H      -9.758044     -1.543438     11.205013
  H     -11.481815     -1.396045     10.806645
  H     -11.093895     -2.528567      8.593859
  H     -10.585726     -3.571463      9.931059
  H      -8.203749     -2.843905      9.592578
  H      -8.718487     -1.810942      8.232731
  H      -8.752576     -5.645921      6.436744
  H      -6.740652     -6.538870      5.501950
  H      -5.941247     -4.986150      5.800396
  H      -7.792139     -7.004569      3.245685
  H      -8.976932     -5.959317      3.994487
  H      -9.219254     -6.170017      1.438444
  H      -7.708827     -5.273743      1.297738
  H      -9.132744     -3.429846      1.269223
  H     -10.432559     -4.269321      2.113855
  H      -9.540346     -3.796137      4.272408
  H      -9.180544     -2.324401      3.381678
  H      -7.195646     -2.981904      4.613660
  H      -6.878251     -3.184515      2.888777
  H      -1.928914      4.923202      7.326455
  H      -0.813832      4.369179      6.059314
  H      -0.432242      4.075811      7.768192
  H      -2.430219      2.534521      7.957801
  H      -2.832674      2.835102      6.261084
  H      -0.243676      1.515404      7.272419
  H      -0.626641      1.840616      5.564003
  H      -3.977404     -2.693531      5.775332
  H      -0.343937     -3.008100      5.951994
  H      -1.615921     -3.090460      4.723592
  H      -3.379377     -3.360541      7.722171
  H      -3.247591     -5.091157      8.019034
  H      -1.024977     -3.051812      8.589994
  H      -2.144581     -3.640477      9.809297
  H      -1.029431     -5.686182     10.027582
  H       0.314442     -4.813728      9.294393
  H      -1.633851     -6.770469      8.012257
  H       0.122552     -6.795397      7.963606
  H      -0.694827     -6.064630      5.745470
  H       0.170415     -4.774816      6.548702
  N      -4.829554     -2.610242      5.225751
  H      -5.624474     -2.813485      5.862582
  H      -4.900482     -1.657544      4.852906
  H      -2.844827     -1.622130      5.910194
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.320056031705
  N      -2.973606     -3.521464      2.290162
  C      -2.029886     -4.426566      1.612243
  C      -1.798698     -5.681261      2.433590
  N      -3.072581     -6.137839      3.048163
  C      -4.056706     -6.667875      2.078160
  C      -5.436533     -6.595825      2.703537
  N      -5.647279     -5.280968      3.342197
  Mo     -3.987862     -4.275692      3.849738
  N      -2.950969     -4.965071      5.428467
  C      -3.179775     -6.418414      5.512139
  C      -2.812695     -7.087033      4.178308
  H      -4.236710     -6.627399      5.745628
  H      -2.593752     -6.877142      6.317233
  H      -3.396915     -8.004014      4.024411
  H      -1.749012     -7.359716      4.158547
  H      -6.172347     -6.771639      1.904141
  H      -5.559829     -7.416985      3.435743
  H      -4.015473     -6.034563      1.182289
  H      -3.803952     -7.699664      1.783096
  H      -1.050777     -3.944811      1.457879
  H      -2.413270     -4.690078      0.610822
  H      -1.124684     -5.457683      3.270853
  H      -1.346339     -6.482727      1.824996
  C      -0.044897      2.122316      2.210536
  C      -1.398896      2.795580      1.995506
  C      -2.335988      2.668022      3.184931
  O      -2.595524      1.270458      3.499248
  C      -3.626670      0.703728      2.823732
  O      -4.418756      1.301396      2.111214
  N      -3.673891     -0.651593      3.090245
  C      -4.390142     -1.516027      2.166545
  C      -3.507796     -2.476174      1.349920
  C      -4.444593     -3.127496      0.273519
  C      -3.906853     -3.025817     -1.154619
  C      -3.632225     -1.570144     -1.560275
  C      -2.911012     -0.776316     -0.440810
  C      -2.369632     -1.698743      0.656208
  C     -10.504939     -1.472846     10.374945
  C     -10.385890     -2.652665      9.410584
  C      -9.011010     -2.700381      8.776344
  O      -8.967103     -3.857058      7.892705
  C      -7.871353     -3.961764      7.111589
  O      -6.918952     -3.174178      7.145849
  N      -7.954139     -5.051182      6.304341
  C      -6.870511     -5.451027      5.432499
  C      -7.017843     -5.074866      3.929158
  C      -8.102286     -5.972481      3.294827
  C      -8.555979     -5.449872      1.931379
  C      -9.317672     -4.115096      2.090801
  C      -8.936822     -3.414039      3.404315
  C      -7.451203     -3.591581      3.725776
  C      -1.276983      4.125725      7.083840
  C      -2.024372      2.795657      6.992966
  C      -1.085205      1.672517      6.605037
  O      -1.858892      0.446071      6.509732
  C      -1.125045     -0.679404      6.357689
  O       0.091189     -0.725029      6.274251
  N      -1.969974     -1.788268      6.385776
  C      -1.421411     -3.038853      5.833276
  C      -1.971081     -4.384682      6.412019
  C      -2.658631     -4.186122      7.780672
  C      -1.636794     -3.917573      8.888773
  C      -0.710928     -5.134359      9.121639
  C      -0.731127     -6.103015      7.929254
  C      -0.739233     -5.346230      6.598564
  H       0.474652      2.542225      3.085612
  H       0.606917      2.259760      1.336810
  H      -0.159483      1.040883      2.375009
  H      -1.898161      2.385239      1.103250
  H      -1.262426      3.873152      1.806445
  H      -3.291986      3.175103      3.001979
  H      -1.877672      3.068762      4.098767
  H      -2.814406     -1.029141      3.486166
  H      -4.954559     -0.859214      1.495051
  H      -5.133920     -2.134281      2.698734
  H      -4.630505     -4.175248      0.550283
  H      -5.431666     -2.637871      0.315787
  H      -4.623665     -3.485346     -1.851921
  H      -2.977969     -3.612323     -1.244425
  H      -3.030795     -1.563811     -2.481196
  H      -4.583430     -1.074560     -1.807211
  H      -3.594834     -0.038246      0.002569
  H      -2.076892     -0.194169     -0.859106
  H      -1.656404     -2.401245      0.204037
  H      -1.801251     -1.124202      1.402505
  H     -10.346849     -0.515006      9.857303
  H      -9.763837     -1.543321     11.184965
  H     -11.501521     -1.444318     10.834871
  H     -11.145203     -2.576324      8.616455
  H     -10.571564     -3.598749      9.942871
  H      -8.220643     -2.810562      9.535066
  H      -8.800224     -1.795617      8.187956
  H      -8.772376     -5.642083      6.410110
  H      -6.741730     -6.542548      5.509138
  H      -5.950078     -4.986686      5.811847
  H      -7.773239     -7.018569      3.250408
  H      -8.966484     -5.969524      3.979466
  H      -9.182198     -6.196691      1.422839
  H      -7.671020     -5.300204      1.291636
  H      -9.092794     -3.456229      1.238272
  H     -10.403459     -4.291779      2.069996
  H      -9.538344     -3.808836      4.237887
  H      -9.170461     -2.340725      3.344857
  H      -7.201081     -2.989307      4.605625
  H      -6.860393     -3.195721      2.885428
  H      -1.959945      4.942765      7.351508
  H      -0.801810      4.385830      6.125135
  H      -0.485071      4.086350      7.846285
  H      -2.495673      2.554953      7.958558
  H      -2.834303      2.862969      6.248453
  H      -0.287842      1.530100      7.348715
  H      -0.609102      1.859418      5.629733
  H      -3.989466     -2.690433      5.784446
  H      -0.339335     -2.977271      5.979768
  H      -1.599326     -3.058685      4.739684
  H      -3.383373     -3.361132      7.725220
  H      -3.240486     -5.092599      8.012626
  H      -1.041062     -3.035464      8.609274
  H      -2.159414     -3.648434      9.817698
  H      -1.012982     -5.676291     10.030122
  H       0.318800     -4.786797      9.295607
  H      -1.614144     -6.756842      8.009075
  H       0.142573     -6.771148      7.964642
  H      -0.676571     -6.039060      5.746321
  H       0.182803     -4.748459      6.554161
  N      -4.839852     -2.609926      5.232616
  H      -5.636046     -2.817280      5.866462
  H      -4.912992     -1.655799      4.864715
  H      -2.850070     -1.607110      5.931459
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.320962123072
  N      -2.982839     -3.505934      2.286673
  C      -2.054084     -4.408622      1.585670
  C      -1.793395     -5.657725      2.404806
  N      -3.051440     -6.127478      3.041751
  C      -4.040816     -6.677946      2.090464
  C      -5.411746     -6.619637      2.734657
  N      -5.630331     -5.301597      3.362523
  Mo     -3.980957     -4.272948      3.851941
  N      -2.925853     -4.953518      5.422210
  C      -3.152612     -6.407017      5.502199
  C      -2.763800     -7.067742      4.172880
  H      -4.212257     -6.620195      5.719143
  H      -2.576267     -6.865803      6.314462
  H      -3.318198     -8.003389      4.019668
  H      -1.692014     -7.306031      4.155956
  H      -6.155432     -6.812525      1.947065
  H      -5.514314     -7.434890      3.476884
  H      -4.021873     -6.052630      1.188010
  H      -3.777555     -7.708365      1.799722
  H      -1.082511     -3.921787      1.401909
  H      -2.464177     -4.676602      0.595648
  H      -1.107726     -5.423183      3.229573
  H      -1.341798     -6.455252      1.790487
  C       0.054659      2.032062      2.181979
  C      -1.286051      2.739491      1.994519
  C      -2.205062      2.628498      3.199677
  O      -2.494074      1.236374      3.510315
  C      -3.552319      0.700778      2.852148
  O      -4.340828      1.323952      2.157365
  N      -3.631943     -0.654197      3.110985
  C      -4.387774     -1.489693      2.194217
  C      -3.541419     -2.462810      1.356116
  C      -4.516436     -3.107221      0.311432
  C      -4.039894     -2.975424     -1.135567
  C      -3.789880     -1.510463     -1.520321
  C      -2.978051     -0.751074     -0.438194
  C      -2.417164     -1.696684      0.628476
  C     -10.537417     -1.465594     10.350817
  C     -10.410330     -2.659320      9.404770
  C      -9.061389     -2.666056      8.715679
  O      -9.011147     -3.833826      7.847087
  C      -7.899547     -3.955122      7.091141
  O      -6.947419     -3.167274      7.129863
  N      -7.969225     -5.056027      6.298586
  C      -6.874959     -5.462008      5.443686
  C      -7.006442     -5.094642      3.936325
  C      -8.082637     -5.998740      3.297319
  C      -8.518665     -5.490065      1.922872
  C      -9.281292     -4.153051      2.058632
  C      -8.922445     -3.441830      3.372765
  C      -7.441909     -3.613710      3.719949
  C      -1.315423      4.145441      7.073577
  C      -2.062377      2.815807      6.969783
  C      -1.108511      1.685617      6.645311
  O      -1.877708      0.458006      6.528406
  C      -1.135974     -0.664635      6.395976
  O       0.081963     -0.704802      6.335514
  N      -1.973501     -1.778778      6.412219
  C      -1.411852     -3.020111      5.853492
  C      -1.956306     -4.374459      6.415864
  C      -2.651980     -4.193360      7.782662
  C      -1.638714     -3.925893      8.899225
  C      -0.696292     -5.132126      9.121746
  C      -0.709102     -6.094858      7.925008
  C      -0.719808     -5.331524      6.598183
  H       0.597595      2.429983      3.052972
  H       0.695706      2.162971      1.299306
  H      -0.083924      0.952023      2.336557
  H      -1.810472      2.345902      1.109074
  H      -1.126782      3.814398      1.808222
  H      -3.150615      3.161358      3.036531
  H      -1.720843      3.012691      4.107387
  H      -2.778023     -1.062024      3.488872
  H      -4.943042     -0.812937      1.534817
  H      -5.138615     -2.095842      2.729646
  H      -4.680709     -4.161201      0.577799
  H      -5.505405     -2.627547      0.404116
  H      -4.783717     -3.423366     -1.811971
  H      -3.113504     -3.556206     -1.275929
  H      -3.265152     -1.478451     -2.486360
  H      -4.756272     -1.006699     -1.675687
  H      -3.604072      0.015147      0.040890
  H      -2.140971     -0.204814     -0.897255
  H      -1.733612     -2.406140      0.143171
  H      -1.813514     -1.139982      1.361068
  H     -10.440283     -0.512988      9.809036
  H      -9.760944     -1.489838     11.129779
  H     -11.514361     -1.467571     10.851897
  H     -11.204067     -2.629582      8.641794
  H     -10.535489     -3.600926      9.962080
  H      -8.236981     -2.733107      9.442206
  H      -8.909811     -1.763395      8.105502
  H      -8.796776     -5.636853      6.386101
  H      -6.745477     -6.552849      5.528085
  H      -5.960882     -4.993702      5.832018
  H      -7.753139     -7.045272      3.268400
  H      -8.955655     -5.989219      3.970552
  H      -9.138969     -6.241816      1.414371
  H      -7.625661     -5.347500      1.292646
  H      -9.040710     -3.501152      1.205000
  H     -10.366771     -4.328476      2.020423
  H      -9.537030     -3.830944      4.199515
  H      -9.156823     -2.369376      3.301504
  H      -7.209675     -3.007105      4.601823
  H      -6.838283     -3.218696      2.888411
  H      -2.007543      4.968736      7.294486
  H      -0.794657      4.387764      6.134185
  H      -0.560854      4.116838      7.873493
  H      -2.579311      2.592739      7.915992
  H      -2.835435      2.873993      6.186274
  H      -0.348732      1.551838      7.429189
  H      -0.581920      1.858101      5.693660
  H      -4.002072     -2.696366      5.797483
  H      -0.331776     -2.952440      6.011181
  H      -1.577662     -3.033823      4.757905
  H      -3.381862     -3.372575      7.731079
  H      -3.228802     -5.105600      8.004237
  H      -1.054467     -3.031676      8.634547
  H      -2.170273     -3.676482      9.828574
  H      -0.986323     -5.682420     10.029112
  H       0.329852     -4.772307      9.292094
  H      -1.588416     -6.754336      7.999852
  H       0.168597     -6.757823      7.958558
  H      -0.654314     -6.019830      5.742618
  H       0.200039     -4.730122      6.556705
  N      -4.850831     -2.618015      5.243192
  H      -5.648079     -2.828794      5.874498
  H      -4.926350     -1.662529      4.880514
  H      -2.853801     -1.599114      5.957564
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.321751012478
  N      -2.988192     -3.492594      2.286249
  C      -2.073059     -4.393001      1.565009
  C      -1.786594     -5.637616      2.380750
  N      -3.030396     -6.118249      3.037045
  C      -4.025031     -6.684356      2.101834
  C      -5.387013     -6.639744      2.764241
  N      -5.612683     -5.319078      3.382618
  Mo     -3.971817     -4.271363      3.856096
  N      -2.902068     -4.945268      5.419181
  C      -3.128871     -6.398869      5.493844
  C      -2.719780     -7.051211      4.168405
  H      -4.191064     -6.615211      5.694852
  H      -2.562673     -6.859366      6.312528
  H      -3.246966     -8.002527      4.014239
  H      -1.641764     -7.258736      4.154995
  H      -6.138024     -6.848803      1.988339
  H      -5.469320     -7.449441      3.515233
  H      -4.027402     -6.063439      1.195954
  H      -3.752593     -7.712497      1.811267
  H      -1.108744     -3.901739      1.356351
  H      -2.505627     -4.664124      0.584965
  H      -1.090439     -5.394259      3.194162
  H      -1.336444     -6.431570      1.760741
  C       0.129756      1.981030      2.101978
  C      -1.209898      2.696435      1.937693
  C      -2.102144      2.605309      3.164558
  O      -2.402629      1.219394      3.491320
  C      -3.491121      0.701534      2.870085
  O      -4.287781      1.338777      2.197282
  N      -3.586783     -0.652810      3.125888
  C      -4.380364     -1.464891      2.221231
  C      -3.568891     -2.451883      1.365075
  C      -4.576231     -3.093851      0.351476
  C      -4.158317     -2.931972     -1.110528
  C      -3.933297     -1.458353     -1.473084
  C      -3.037390     -0.731264     -0.434817
  C      -2.458954     -1.697056      0.604336
  C     -10.565736     -1.458384     10.330399
  C     -10.434856     -2.658587      9.393066
  C      -9.105950     -2.638716      8.666474
  O      -9.054469     -3.809422      7.801760
  C      -7.925585     -3.948862      7.075049
  O      -6.965736     -3.171549      7.133620
  N      -7.985807     -5.056045      6.290701
  C      -6.880959     -5.469339      5.453360
  C      -6.994188     -5.109073      3.942522
  C      -8.063474     -6.016602      3.296963
  C      -8.480638     -5.518636      1.912767
  C      -9.241042     -4.178150      2.026879
  C      -8.902476     -3.459087      3.341919
  C      -7.427906     -3.629240      3.714436
  C      -1.346507      4.151458      7.104060
  C      -2.092206      2.824200      6.963831
  C      -1.124205      1.687072      6.716155
  O      -1.888800      0.461229      6.557307
  C      -1.140971     -0.658945      6.441235
  O       0.078249     -0.695036      6.406094
  N      -1.972969     -1.776846      6.444033
  C      -1.399917     -3.009314      5.878955
  C      -1.942541     -4.370685      6.423943
  C      -2.647444     -4.206035      7.787991
  C      -1.643975     -3.941594      8.914383
  C      -0.686918     -5.138227      9.127575
  C      -0.692835     -6.095159      7.926686
  C      -0.703350     -5.325500      6.603621
  H       0.694343      2.382007      2.957509
  H       0.751820      2.100072      1.204166
  H      -0.013231      0.903352      2.268183
  H      -1.756914      2.297175      1.068660
  H      -1.047298      3.768065      1.736058
  H      -3.043849      3.150204      3.019621
  H      -1.592323      2.990155      4.057630
  H      -2.732020     -1.081771      3.477449
  H      -4.926682     -0.771486      1.571600
  H      -5.137374     -2.056924      2.763130
  H      -4.716144     -4.154375      0.606152
  H      -5.566859     -2.628653      0.491927
  H      -4.925836     -3.370634     -1.766356
  H      -3.234906     -3.504118     -1.298331
  H      -3.486588     -1.398587     -2.476176
  H      -4.908397     -0.951192     -1.537828
  H      -3.606404      0.060393      0.072570
  H      -2.201753     -0.220415     -0.935539
  H      -1.805793     -2.413680      0.089232
  H      -1.821961     -1.157124      1.321391
  H     -10.508464     -0.509465      9.776624
  H      -9.767058     -1.454781     11.086931
  H     -11.527728     -1.479764     10.859147
  H     -11.250580     -2.657287      8.653055
  H     -10.519661     -3.597104      9.963036
  H      -8.259744     -2.681092      9.368938
  H      -8.993213     -1.736240      8.046993
  H      -8.823886     -5.624509      6.356164
  H      -6.753748     -6.559844      5.544588
  H      -5.972344     -4.999647      5.851775
  H      -7.735226     -7.063890      3.281438
  H      -8.945183     -6.000742      3.958576
  H      -9.096564     -6.273169      1.403101
  H      -7.579385     -5.383879      1.292578
  H      -8.983611     -3.532590      1.173311
  H     -10.326279     -4.350116      1.971242
  H      -9.531095     -3.841734      4.161178
  H      -9.134548     -2.386880      3.259896
  H      -7.211815     -3.019798      4.598498
  H      -6.810817     -3.235880      2.892071
  H      -2.047311      4.980212      7.270388
  H      -0.763589      4.381621      6.198835
  H      -0.646764      4.127292      7.952492
  H      -2.673267      2.614100      7.875117
  H      -2.809422      2.878428      6.128939
  H      -0.420710      1.556759      7.551766
  H      -0.530252      1.848364      5.803047
  H      -4.011075     -2.704987      5.812502
  H      -0.322082     -2.937880      6.049560
  H      -1.552315     -3.015898      4.781108
  H      -3.381120     -3.388400      7.739347
  H      -3.220769     -5.123102      7.998197
  H      -1.070038     -3.036133      8.666051
  H      -2.185307     -3.711928      9.843180
  H      -0.966230     -5.696126     10.033641
  H       0.335831     -4.767490      9.295003
  H      -1.569663     -6.758679      7.995722
  H       0.187618     -6.754497      7.959464
  H      -0.635102     -6.009558      5.745070
  H       0.215329     -4.722007      6.566051
  N      -4.856873     -2.626678      5.254700
  H      -5.656643     -2.839349      5.882213
  H      -4.932333     -1.669498      4.897482
  H      -2.852340     -1.596403      5.988028
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.322449127641
  N      -2.995409     -3.475961      2.287112
  C      -2.091080     -4.370854      1.545790
  C      -1.777929     -5.611976      2.356015
  N      -3.006946     -6.105367      3.030550
  C      -4.006480     -6.685431      2.109975
  C      -5.359114     -6.657512      2.791176
  N      -5.593488     -5.335765      3.403071
  Mo     -3.961996     -4.268768      3.861837
  N      -2.876008     -4.937407      5.416045
  C      -3.100819     -6.391727      5.483375
  C      -2.673064     -7.032942      4.160145
  H      -4.164522     -6.613222      5.670686
  H      -2.542500     -6.854490      6.306480
  H      -3.172956     -7.998710      4.003448
  H      -1.589782     -7.209916      4.149079
  H      -6.117178     -6.882357      2.027145
  H      -5.419853     -7.463122      3.548769
  H      -4.031268     -6.066331      1.203037
  H      -3.723960     -7.710014      1.816165
  H      -1.135193     -3.872886      1.315166
  H      -2.543308     -4.644249      0.574787
  H      -1.071747     -5.360511      3.158308
  H      -1.328578     -6.401093      1.729234
  C       0.209459      1.916696      2.039168
  C      -1.122477      2.655933      1.924651
  C      -1.977584      2.566964      3.177888
  O      -2.297998      1.183591      3.495947
  C      -3.418731      0.699298      2.906244
  O      -4.223781      1.364827      2.271366
  N      -3.539901     -0.655198      3.149008
  C      -4.374353     -1.437815      2.255387
  C      -3.601856     -2.438041      1.377739
  C      -4.644819     -3.079249      0.402036
  C      -4.296473     -2.884140     -1.074127
  C      -4.097997     -1.401628     -1.410498
  C      -3.111130     -0.709733     -0.431276
  C      -2.511358     -1.695650      0.577025
  C     -10.603603     -1.435560     10.284221
  C     -10.465284     -2.645711      9.360786
  C      -9.152610     -2.606437      8.606114
  O      -9.095828     -3.784355      7.751364
  C      -7.950299     -3.942468      7.054911
  O      -6.986630     -3.170813      7.126163
  N      -7.999589     -5.058915      6.283245
  C      -6.884174     -5.479404      5.464047
  C      -6.980370     -5.126553      3.950175
  C      -8.039774     -6.040850      3.298125
  C      -8.439326     -5.554920      1.904533
  C      -9.201421     -4.213560      1.997026
  C      -8.885883     -3.485700      3.312738
  C      -7.417259     -3.649183      3.710866
  C      -1.383771      4.162687      7.092341
  C      -2.123697      2.834331      6.931295
  C      -1.145491      1.691603      6.764880
  O      -1.902090      0.463636      6.583988
  C      -1.146978     -0.653224      6.486149
  O       0.072975     -0.683295      6.473881
  N      -1.971808     -1.776150      6.476829
  C      -1.386502     -2.998592      5.904180
  C      -1.925182     -4.367994      6.431064
  C      -2.637053     -4.222324      7.793558
  C      -1.642049     -3.960499      8.928286
  C      -0.668028     -5.145735      9.129598
  C      -0.667733     -6.095992      7.923955
  C      -0.681761     -5.319106      6.605229
  H       0.807269      2.298682      2.880560
  H       0.804523      2.035148      1.123143
  H       0.053137      0.839815      2.198289
  H      -1.702846      2.274760      1.069248
  H      -0.948254      3.726763      1.728590
  H      -2.911036      3.134085      3.069682
  H      -1.432206      2.929676      4.059315
  H      -2.688207     -1.111246      3.472926
  H      -4.912812     -0.725876      1.619235
  H      -5.136422     -2.016108      2.804683
  H      -4.756588     -4.146600      0.642471
  H      -5.634782     -2.632500      0.597888
  H      -5.091340     -3.312652     -1.703668
  H      -3.379389     -3.445942     -1.316902
  H      -3.743049     -1.309425     -2.447077
  H      -5.074297     -0.893850     -1.371280
  H      -3.613930      0.108220      0.102958
  H      -2.283772     -0.238729     -0.982308
  H      -1.894105     -2.420207      0.030197
  H      -1.836364     -1.173467      1.272317
  H     -10.578756     -0.493505      9.716520
  H      -9.789791     -1.403991     11.023779
  H     -11.553869     -1.470512     10.833047
  H     -11.296571     -2.673211      8.638826
  H     -10.516318     -3.577813      9.945120
  H      -8.290656     -2.622118      9.289751
  H      -9.072709     -1.708445      7.974473
  H      -8.846240     -5.616536      6.328450
  H      -6.758837     -6.569483      5.562165
  H      -5.981201     -5.008143      5.872307
  H      -7.709493     -7.087728      3.295921
  H      -8.930136     -6.021724      3.947894
  H      -9.048376     -6.314137      1.393586
  H      -7.530265     -5.424921      1.294758
  H      -8.929012     -3.573374      1.144017
  H     -10.285547     -4.385618      1.923556
  H      -9.527538     -3.863937      4.123983
  H      -9.118868     -2.414544      3.219934
  H      -7.219780     -3.036835      4.597260
  H      -6.788012     -3.254610      2.898364
  H      -2.090836      4.995567      7.201862
  H      -0.747758      4.375395      6.219308
  H      -0.735639      4.152296      7.981094
  H      -2.760968      2.643135      7.808525
  H      -2.786320      2.874732      6.051943
  H      -0.493934      1.575795      7.643950
  H      -0.495484      1.834263      5.887582
  H      -4.018192     -2.714857      5.830027
  H      -0.310933     -2.922486      6.086587
  H      -1.526421     -2.998327      4.804742
  H      -3.376070     -3.409198      7.749817
  H      -3.204717     -5.145368      7.992368
  H      -1.080679     -3.042873      8.696520
  H      -2.191845     -3.752675      9.857269
  H      -0.933828     -5.712129     10.034446
  H       0.350847     -4.762442      9.292453
  H      -1.540771     -6.765079      7.988310
  H       0.216627     -6.750225      7.953927
  H      -0.611224     -5.998218      5.743185
  H       0.234796     -4.712159      6.570268
  N      -4.861801     -2.636435      5.268904
  H      -5.663175     -2.851995      5.893371
  H      -4.938488     -1.677493      4.917448
  H      -2.850708     -1.594261      6.019883
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.323030391006
  N      -3.004733     -3.463897      2.287651
  C      -2.109779     -4.352751      1.528387
  C      -1.770642     -5.589497      2.334345
  N      -2.985057     -6.094629      3.026438
  C      -3.989273     -6.688404      2.120117
  C      -5.333093     -6.675689      2.818611
  N      -5.576367     -5.352547      3.423298
  Mo     -3.953364     -4.268230      3.867590
  N      -2.852034     -4.929566      5.414461
  C      -3.072493     -6.385014      5.476140
  C      -2.629599     -7.016336      4.154476
  H      -4.136392     -6.613162      5.654461
  H      -2.518501     -6.848313      6.302184
  H      -3.104761     -7.994452      3.995943
  H      -1.542334     -7.165973      4.144680
  H      -6.096965     -6.916474      2.065845
  H      -5.373755     -7.476666      3.582502
  H      -4.035011     -6.071538      1.212521
  H      -3.697359     -7.709690      1.823657
  H      -1.162937     -3.847576      1.276798
  H      -2.579952     -4.630051      0.566600
  H      -1.055490     -5.329256      3.125855
  H      -1.321690     -6.374424      1.701999
  C       0.276321      1.824400      1.953634
  C      -1.040171      2.596694      1.889547
  C      -1.853866      2.522156      3.170986
  O      -2.200020      1.145819      3.492180
  C      -3.351833      0.694712      2.937358
  O      -4.155706      1.383775      2.326032
  N      -3.499969     -0.658181      3.172387
  C      -4.368821     -1.413840      2.288282
  C      -3.629160     -2.423256      1.392356
  C      -4.700354     -3.055926      0.443509
  C      -4.415161     -2.814605     -1.039369
  C      -4.232814     -1.321757     -1.332512
  C      -3.161665     -0.676704     -0.410830
  C      -2.552071     -1.690028      0.564683
  C     -10.645398     -1.425644     10.247358
  C     -10.500717     -2.638467      9.328328
  C      -9.195736     -2.586561      8.561186
  O      -9.134214     -3.765137      7.707347
  C      -7.973557     -3.939007      7.039906
  O      -7.003950     -3.176690      7.130208
  N      -8.013966     -5.061222      6.276328
  C      -6.888854     -5.488588      5.474241
  C      -6.968038     -5.141764      3.957936
  C      -8.020334     -6.059385      3.299094
  C      -8.404624     -5.581107      1.898585
  C      -9.166096     -4.238213      1.974898
  C      -8.867719     -3.504452      3.291107
  C      -7.404489     -3.665435      3.709517
  C      -1.436635      4.173229      7.083372
  C      -2.163692      2.839508      6.907588
  C      -1.174889      1.699389      6.796954
  O      -1.919588      0.465785      6.603728
  C      -1.155431     -0.646334      6.523117
  O       0.064793     -0.668386      6.531996
  N      -1.971939     -1.775162      6.504592
  C      -1.374130     -2.988216      5.926579
  C      -1.908802     -4.364320      6.437990
  C      -2.626375     -4.234878      7.799044
  C      -1.639067     -3.974441      8.940996
  C      -0.648583     -5.148003      9.131992
  C      -0.643051     -6.093526      7.923166
  C      -0.661088     -5.311468      6.607671
  H       0.913782      2.188644      2.773384
  H       0.839902      1.930838      1.016436
  H       0.098769      0.751275      2.115863
  H      -1.658989      2.234467      1.053040
  H      -0.846440      3.663976      1.692420
  H      -2.775125      3.114141      3.097119
  H      -1.270182      2.865962      4.035408
  H      -2.653754     -1.139688      3.473798
  H      -4.900032     -0.685715      1.664172
  H      -5.135471     -1.979930      2.843571
  H      -4.785888     -4.131361      0.657444
  H      -5.688113     -2.631361      0.693154
  H      -5.236386     -3.223243     -1.648005
  H      -3.508998     -3.366868     -1.339278
  H      -3.966678     -1.186735     -2.390615
  H      -5.199573     -0.813744     -1.189589
  H      -3.593739      0.165209      0.147136
  H      -2.342810     -0.248014     -1.007264
  H      -1.969312     -2.419879     -0.011698
  H      -1.843438     -1.191961      1.244142
  H     -10.637127     -0.486098      9.675033
  H      -9.825302     -1.380818     10.979265
  H     -11.590195     -1.469412     10.804940
  H     -11.338737     -2.679671      8.614861
  H     -10.534224     -3.568391      9.917389
  H      -8.326726     -2.589502      9.235448
  H      -9.132715     -1.689311      7.926078
  H      -8.868421     -5.608157      6.300784
  H      -6.766949     -6.578454      5.578225
  H      -5.990764     -5.017241      5.892118
  H      -7.689822     -7.106282      3.306649
  H      -8.917809     -6.037498      3.938871
  H      -9.009050     -6.342744      1.385760
  H      -7.489070     -5.455305      1.297580
  H      -8.881229     -3.602094      1.122880
  H     -10.249365     -4.408960      1.887329
  H      -9.520666     -3.878075      4.095529
  H      -9.099076     -2.433658      3.190005
  H      -7.220306     -3.051316      4.597515
  H      -6.765381     -3.270970      2.904804
  H      -2.151248      5.003878      7.154023
  H      -0.766740      4.378682      6.234360
  H      -0.825210      4.176158      7.997818
  H      -2.837229      2.656741      7.759093
  H      -2.787154      2.866479      5.999741
  H      -0.559077      1.598189      7.703471
  H      -0.490096      1.832717      5.945250
  H      -4.025216     -2.725058      5.844742
  H      -0.301010     -2.907105      6.120759
  H      -1.501782     -2.983535      4.825908
  H      -3.370362     -3.426072      7.759049
  H      -3.188535     -5.163223      7.988221
  H      -1.090268     -3.045669      8.724134
  H      -2.196438     -3.786849      9.869806
  H      -0.900533     -5.721034     10.036615
  H       0.366442     -4.752236      9.289154
  H      -1.512409     -6.767838      7.984280
  H       0.245060     -6.742789      7.950858
  H      -0.588299     -5.987019      5.743296
  H       0.253198     -4.700956      6.574152
  N      -4.866760     -2.647334      5.280026
  H      -5.669576     -2.865103      5.902045
  H      -4.945288     -1.687260      4.932753
  H      -2.850386     -1.591965      6.046383
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.323647131663
  N      -3.019354     -3.464260      2.284899
  C      -2.134771     -4.346949      1.507767
  C      -1.768833     -5.578352      2.309378
  N      -2.967168     -6.092158      3.021566
  C      -3.979099     -6.696757      2.130927
  C      -5.312134     -6.698078      2.849603
  N      -5.562399     -5.373545      3.447568
  Mo     -3.945005     -4.275886      3.874148
  N      -2.826738     -4.930281      5.412136
  C      -3.043112     -6.386845      5.468310
  C      -2.590794     -7.009032      4.146635
  H      -4.106349     -6.621372      5.642609
  H      -2.490555     -6.850852      6.295237
  H      -3.044696     -7.997209      3.986762
  H      -1.500641     -7.135307      4.135506
  H      -6.083156     -6.954595      2.109931
  H      -5.331841     -7.494241      3.619299
  H      -4.047143     -6.080276      1.224648
  H      -3.680049     -7.714558      1.829203
  H      -1.197972     -3.834576      1.234093
  H      -2.623418     -4.629597      0.556264
  H      -1.042618     -5.309843      3.087958
  H      -1.323037     -6.360407      1.671213
  C       0.308262      1.777524      1.871563
  C      -0.992413      2.578924      1.883330
  C      -1.754957      2.484361      3.194353
  O      -2.110629      1.105491      3.495095
  C      -3.288729      0.684905      2.971500
  O      -4.104048      1.401158      2.408020
  N      -3.459284     -0.667203      3.195550
  C      -4.360409     -1.397084      2.320960
  C      -3.652935     -2.414404      1.407067
  C      -4.749355     -3.031118      0.478048
  C      -4.521564     -2.744675     -1.006614
  C      -4.336897     -1.244626     -1.253741
  C      -3.187043     -0.654091     -0.392826
  C      -2.581888     -1.693069      0.559696
  C     -10.683780     -1.375729     10.185396
  C     -10.532217     -2.598925      9.281253
  C      -9.231758     -2.544568      8.506633
  O      -9.164011     -3.731558      7.664692
  C      -7.991270     -3.924824      7.023679
  O      -7.019145     -3.165819      7.116120
  N      -8.025889     -5.057649      6.275832
  C      -6.893438     -5.497055      5.491029
  C      -6.957428     -5.159444      3.972283
  C      -8.004239     -6.080411      3.309420
  C      -8.371713     -5.612825      1.900946
  C      -9.130913     -4.267602      1.958193
  C      -8.851028     -3.526618      3.274285
  C      -7.393779     -3.684459      3.714140
  C      -1.508043      4.172565      7.072031
  C      -2.211531      2.827185      6.888692
  C      -1.205886      1.698338      6.819511
  O      -1.932164      0.454766      6.619420
  C      -1.156102     -0.650327      6.551386
  O       0.063969     -0.662075      6.577425
  N      -1.963604     -1.786121      6.526834
  C      -1.354972     -2.990080      5.942494
  C      -1.886490     -4.371173      6.440786
  C      -2.605164     -4.255186      7.802318
  C      -1.621887     -3.993502      8.947563
  C      -0.613844     -5.154204      9.127184
  C      -0.609140     -6.099050      7.918345
  C      -0.635352     -5.315962      6.603694
  H       0.988128      2.108117      2.671149
  H       0.833058      1.894585      0.913310
  H       0.114347      0.704937      2.017402
  H      -1.652821      2.254463      1.063304
  H      -0.783026      3.647155      1.708554
  H      -2.668922      3.091674      3.171951
  H      -1.131492      2.798039      4.042037
  H      -2.617549     -1.170909      3.473072
  H      -4.884987     -0.653930      1.708813
  H      -5.131343     -1.950874      2.882877
  H      -4.818148     -4.113320      0.662787
  H      -5.731068     -2.623214      0.775238
  H      -5.372053     -3.123951     -1.593706
  H      -3.634988     -3.295312     -1.362856
  H      -4.153144     -1.065827     -2.322672
  H      -5.282209     -0.731757     -1.014087
  H      -3.543169      0.214760      0.176911
  H      -2.376318     -0.277601     -1.033867
  H      -2.031515     -2.430188     -0.038294
  H      -1.844258     -1.219471      1.225659
  H     -10.687402     -0.443651      9.600935
  H      -9.860374     -1.313717     10.912336
  H     -11.625275     -1.421161     10.748424
  H     -11.373903     -2.657108      8.573325
  H     -10.553437     -3.521522      9.882307
  H      -8.358660     -2.530953      9.174910
  H      -9.180723     -1.654347      7.860251
  H      -8.887824     -5.593253      6.284285
  H      -6.778341     -6.586796      5.603332
  H      -5.998458     -5.027296      5.916489
  H      -7.675730     -7.127864      3.329885
  H      -8.908945     -6.052154      3.938655
  H      -8.972064     -6.377305      1.387585
  H      -7.449198     -5.493358      1.309143
  H      -8.831723     -3.636918      1.106979
  H     -10.213155     -4.436059      1.854962
  H      -9.516030     -3.894835      4.071352
  H      -9.080549     -2.456327      3.163645
  H      -7.223190     -3.068525      4.603549
  H      -6.745120     -3.289861      2.917752
  H      -2.235841      4.993778      7.112099
  H      -0.816031      4.378300      6.241087
  H      -0.924677      4.193749      8.004406
  H      -2.907450      2.644643      7.722003
  H      -2.808952      2.836838      5.963549
  H      -0.617221      1.614279      7.745878
  H      -0.497572      1.830324      5.987415
  H      -4.024678     -2.743075      5.858349
  H      -0.284110     -2.904892      6.147260
  H      -1.471578     -2.984138      4.840655
  H      -3.354413     -3.451042      7.766350
  H      -3.160719     -5.188584      7.985581
  H      -1.087001     -3.054159      8.741965
  H      -2.183568     -3.824673      9.877426
  H      -0.846924     -5.730488     10.034773
  H       0.397824     -4.745202      9.271839
  H      -1.475424     -6.777259      7.981723
  H       0.281996     -6.744348      7.942347
  H      -0.564376     -5.990940      5.739074
  H       0.277323     -4.703203      6.566045
  N      -4.864681     -2.664457      5.290839
  H      -5.668180     -2.882287      5.911934
  H      -4.944015     -1.703396      4.946990
  H      -2.841925     -1.598452      6.068753
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.324198453328
  N      -3.026907     -3.462034      2.287634
  C      -2.145715     -4.338621      1.500700
  C      -1.763253     -5.567142      2.298734
  N      -2.951457     -6.087273      3.022143
  C      -3.967855     -6.697832      2.139875
  C      -5.294468     -6.709810      2.870381
  N      -5.550958     -5.384958      3.464563
  Mo     -3.937507     -4.279524      3.882134
  N      -2.809955     -4.929219      5.415790
  C      -3.022984     -6.386863      5.466511
  C      -2.562736     -7.001774      4.144738
  H      -4.085781     -6.626436      5.636893
  H      -2.472272     -6.851833      6.294390
  H      -3.002109     -7.996224      3.982356
  H      -1.470877     -7.112555      4.134108
  H      -6.068773     -6.976751      2.138147
  H      -5.301008     -7.503404      3.642908
  H      -4.050151     -6.079793      1.236005
  H      -3.663704     -7.712682      1.833016
  H      -1.215475     -3.820280      1.216536
  H      -2.642645     -4.624339      0.554046
  H      -1.030793     -5.293902      3.069807
  H      -1.318709     -6.346756      1.656656
  C       0.311256      1.710790      1.769548
  C      -0.962967      2.549461      1.853883
  C      -1.670069      2.451079      3.195296
  O      -2.040758      1.075305      3.493023
  C      -3.240911      0.680050      3.000286
  O      -4.054354      1.412875      2.455462
  N      -3.429315     -0.670657      3.217556
  C      -4.350418     -1.382406      2.347935
  C      -3.664543     -2.404389      1.422413
  C      -4.775803     -3.009893      0.504607
  C      -4.595062     -2.672474     -0.976042
  C      -4.414125     -1.164669     -1.170181
  C      -3.204687     -0.622976     -0.361895
  C      -2.600015     -1.689228      0.561367
  C     -10.719352     -1.361852     10.153725
  C     -10.563091     -2.585016      9.250269
  C      -9.260351     -2.528838      8.479689
  O      -9.188276     -3.714781      7.636483
  C      -8.007215     -3.917899      7.013790
  O      -7.031126     -3.165426      7.117802
  N      -8.037739     -5.054220      6.271157
  C      -6.898989     -5.501180      5.499735
  C      -6.949066     -5.168316      3.979700
  C      -7.990960     -6.090381      3.310629
  C      -8.342647     -5.628878      1.896202
  C      -9.098660     -4.281229      1.939064
  C      -8.835225     -3.536627      3.256421
  C      -7.383827     -3.693684      3.715366
  C      -1.557379      4.174404      7.041299
  C      -2.244599      2.820887      6.856500
  C      -1.230465      1.697637      6.837646
  O      -1.944187      0.447431      6.633913
  C      -1.159619     -0.652461      6.578210
  O       0.059978     -0.655874      6.617959
  N      -1.960110     -1.793894      6.548807
  C      -1.342260     -2.991043      5.961620
  C      -1.872382     -4.375833      6.449196
  C      -2.592927     -4.270371      7.810555
  C      -1.613627     -4.010140      8.959588
  C      -0.593915     -5.162231      9.130538
  C      -0.589227     -6.105141      7.920576
  C      -0.619271     -5.319574      6.607561
  H       1.035642      2.006699      2.543205
  H       0.795981      1.829810      0.790638
  H       0.091959      0.641922      1.906453
  H      -1.668209      2.261159      1.058032
  H      -0.729234      3.614374      1.689994
  H      -2.571796      3.076343      3.220109
  H      -1.004527      2.740462      4.019218
  H      -2.591762     -1.189724      3.479640
  H      -4.870016     -0.629172      1.743519
  H      -5.124541     -1.927154      2.913937
  H      -4.823852     -4.098543      0.655925
  H      -5.754507     -2.626118      0.841312
  H      -5.466490     -3.027460     -1.547412
  H      -3.723136     -3.212231     -1.381688
  H      -4.300861     -0.936086     -2.239325
  H      -5.337381     -0.658683     -0.844001
  H      -3.500569      0.258914      0.222203
  H      -2.407821     -0.280357     -1.038314
  H      -2.080959     -2.428166     -0.061459
  H      -1.835789     -1.241735      1.215230
  H     -10.722790     -0.429949      9.568970
  H      -9.898221     -1.298262     10.883116
  H     -11.662467     -1.408671     10.713938
  H     -11.402754     -2.644367      8.540058
  H     -10.584618     -3.507583      9.851378
  H      -8.388855     -2.514058      9.149737
  H      -9.208773     -1.638387      7.833456
  H      -8.904294     -5.582392      6.266231
  H      -6.790087     -6.591031      5.616800
  H      -6.006630     -5.033957      5.932904
  H      -7.664672     -7.138420      3.340130
  H      -8.902256     -6.057613      3.930020
  H      -8.939782     -6.394274      1.380479
  H      -7.413800     -5.514566      1.313290
  H      -8.786011     -3.653896      1.090158
  H     -10.179858     -4.446757      1.821119
  H      -9.511404     -3.901241      4.045732
  H      -9.062149     -2.466427      3.139385
  H      -7.224688     -3.077757      4.606766
  H      -6.726230     -3.298252      2.927246
  H      -2.292415      4.990160      7.044248
  H      -0.840369      4.372438      6.229992
  H      -1.005235      4.215366      7.991876
  H      -2.965940      2.646408      7.669720
  H      -2.812256      2.811685      5.912915
  H      -0.672804      1.631150      7.784564
  H      -0.495847      1.820733      6.027562
  H      -4.025104     -2.754800      5.870626
  H      -0.273614     -2.902602      6.176526
  H      -1.448619     -2.984534      4.858756
  H      -3.345209     -3.468947      7.777449
  H      -3.144728     -5.207097      7.987761
  H      -1.088040     -3.063512      8.764028
  H      -2.179169     -3.855793      9.889671
  H      -0.814431     -5.741533     10.039324
  H       0.415267     -4.744446      9.267420
  H      -1.453894     -6.785570      7.983658
  H       0.303579     -6.748256      7.942040
  H      -0.548547     -5.993234      5.742161
  H       0.292443     -4.705401      6.568924
  N      -4.862751     -2.675055      5.298850
  H      -5.668214     -2.892242      5.917752
  H      -4.941731     -1.713289      4.957140
  H      -2.837151     -1.601872      6.088845
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.324686700299
  N      -3.032919     -3.459962      2.291636
  C      -2.154700     -4.330284      1.495352
  C      -1.756603     -5.556311      2.289457
  N      -2.934940     -6.082857      3.023374
  C      -3.955472     -6.699226      2.149129
  C      -5.275835     -6.721525      2.890823
  N      -5.538533     -5.396454      3.481369
  Mo     -3.929028     -4.283748      3.890711
  N      -2.792794     -4.928978      5.420345
  C      -3.002695     -6.387661      5.465231
  C      -2.534247     -6.995031      4.143423
  H      -4.065152     -6.632075      5.631092
  H      -2.454248     -6.853908      6.294138
  H      -2.959086     -7.995448      3.978265
  H      -1.440913     -7.090378      4.133566
  H      -6.052947     -6.998469      2.165596
  H      -5.269842     -7.512579      3.665922
  H      -4.051483     -6.079755      1.247744
  H      -3.646411     -7.711161      1.837293
  H      -1.230843     -3.805992      1.201799
  H      -2.659074     -4.618599      0.553079
  H      -1.018310     -5.278738      3.053418
  H      -1.313211     -6.333332      1.643389
  C       0.304680      1.655546      1.660919
  C      -0.940684      2.525528      1.822955
  C      -1.586732      2.417013      3.194082
  O      -1.970010      1.043497      3.486952
  C      -3.190872      0.673258      3.026706
  O      -4.004442      1.423219      2.505695
  N      -3.396767     -0.675650      3.238015
  C      -4.338815     -1.368719      2.375165
  C      -3.675824     -2.395938      1.438441
  C      -4.802745     -2.991688      0.534171
  C      -4.672495     -2.601010     -0.939020
  C      -4.493888     -1.087224     -1.076926
  C      -3.226418     -0.594209     -0.330308
  C      -2.620179     -1.687014      0.561354
  C     -10.755699     -1.345519     10.116306
  C     -10.594147     -2.569830      9.215276
  C      -9.288869     -2.512586      8.449168
  O      -9.212032     -3.698565      7.606318
  C      -8.022978     -3.911697      7.002250
  O      -7.043585     -3.164981      7.116726
  N      -8.049438     -5.051698      6.265191
  C      -6.904426     -5.505966      5.507357
  C      -6.939784     -5.176787      3.986336
  C      -7.977185     -6.098619      3.309989
  C      -8.312262     -5.641782      1.890070
  C      -9.063624     -4.291064      1.919346
  C      -8.816413     -3.544013      3.238358
  C      -7.371422     -3.701938      3.716648
  C      -1.600545      4.173909      7.009784
  C      -2.272858      2.813311      6.822683
  C      -1.253796      1.695003      6.859488
  O      -1.955404      0.438934      6.649925
  C      -1.162836     -0.655906      6.607235
  O       0.056066     -0.651173      6.661065
  N      -1.956471     -1.802765      6.572491
  C      -1.329239     -2.992984      5.982634
  C      -1.858115     -4.381582      6.458890
  C      -2.580946     -4.287020      7.819795
  C      -1.605921     -4.028563      8.972911
  C      -0.574804     -5.172001      9.135342
  C      -0.569685     -6.112681      7.924024
  C      -0.603113     -5.324315      6.612832
  H       1.073118      1.916537      2.404038
  H       0.744826      1.781407      0.662008
  H       0.062984      0.590329      1.788409
  H      -1.690203      2.273459      1.055829
  H      -0.685692      3.587169      1.669824
  H      -2.474261      3.058277      3.270367
  H      -0.878542      2.680033      3.990764
  H      -2.563588     -1.209868      3.483668
  H      -4.853135     -0.605569      1.778371
  H      -5.115851     -1.903686      2.946129
  H      -4.828378     -4.085642      0.649300
  H      -5.777019     -2.636001      0.912099
  H      -5.565372     -2.931632     -1.491585
  H      -3.817664     -3.126934     -1.395961
  H      -4.454758     -0.805523     -2.138564
  H      -5.388087     -0.594240     -0.661205
  H      -3.459296      0.298381      0.265985
  H      -2.449913     -0.284661     -1.045260
  H      -2.134774     -2.426773     -0.086825
  H      -1.828729     -1.265735      1.200047
  H     -10.758933     -0.414586      9.529993
  H      -9.937149     -1.279174     10.848359
  H     -11.700622     -1.393175     10.673406
  H     -11.431473     -2.631499      8.502525
  H     -10.616035     -3.491553      9.817684
  H      -8.419250     -2.495713      9.121352
  H      -9.236621     -1.622690      7.802025
  H      -8.920207     -5.572611      6.246860
  H      -6.802171     -6.596011      5.628358
  H      -6.014766     -5.041961      5.948873
  H      -7.654039     -7.147472      3.347715
  H      -8.895114     -6.061168      3.919191
  H      -8.906771     -6.407127      1.371265
  H      -7.376952     -5.533094      1.316455
  H      -8.736642     -3.666795      1.073531
  H     -10.143665     -4.452581      1.786170
  H      -9.504241     -3.904993      4.019256
  H      -9.039628     -2.473633      3.115663
  H      -7.223404     -3.086684      4.610313
  H      -6.704337     -3.305827      2.937322
  H      -2.340103      4.984735      6.972043
  H      -0.855822      4.362946      6.221710
  H      -1.083930      4.234602      7.979116
  H      -3.022652      2.648288      7.611839
  H      -2.805831      2.785173      5.859546
  H      -0.732209      1.645841      7.827938
  H      -0.489800      1.808297      6.075871
  H      -4.025275     -2.767514      5.883717
  H      -0.263005     -2.901409      6.208134
  H      -1.424991     -2.985446      4.878815
  H      -3.336282     -3.488361      7.789495
  H      -3.129000     -5.227082      7.990534
  H      -1.089548     -3.074898      8.787664
  H      -2.175385     -3.888792      9.902946
  H      -0.783168     -5.754389     10.044998
  H       0.431713     -4.745523      9.265025
  H      -1.432741     -6.795350      7.986344
  H       0.324784     -6.753594      7.943104
  H      -0.532407     -5.996443      5.746496
  H       0.307667     -4.708750      6.573657
  N      -4.860297     -2.686549      5.307423
  H      -5.667964     -2.903197      5.923730
  H      -4.938714     -1.723965      4.968173
  H      -2.832042     -1.606379      6.110400
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.325173822858
  N      -3.040034     -3.460629      2.296599
  C      -2.161767     -4.323753      1.493663
  C      -1.752053     -5.548999      2.283147
  N      -2.922072     -6.080225      3.025835
  C      -3.947431     -6.699694      2.157950
  C      -5.262805     -6.730104      2.908720
  N      -5.530144     -5.404982      3.496713
  Mo     -3.922268     -4.289550      3.900122
  N      -2.779637     -4.931447      5.427037
  C      -2.986607     -6.391248      5.465394
  C      -2.511924     -6.991515      4.142813
  H      -4.048604     -6.640099      5.627755
  H      -2.439991     -6.859235      6.294737
  H      -2.925302     -7.996293      3.974576
  H      -1.417574     -7.074758      4.133366
  H      -6.041874     -7.014553      2.188703
  H      -5.247574     -7.519667      3.685178
  H      -4.054758     -6.077645      1.259774
  H      -3.635385     -7.709120      1.840763
  H      -1.242839     -3.793373      1.195824
  H      -2.669191     -4.612979      0.553119
  H      -1.008039     -5.269621      3.040911
  H      -1.310888     -6.323715      1.632733
  C       0.282506      1.619600      1.551174
  C      -0.933956      2.509957      1.799307
  C      -1.508053      2.382551      3.200552
  O      -1.901909      1.010086      3.485650
  C      -3.142104      0.665038      3.057797
  O      -3.955429      1.432640      2.562658
  N      -3.364228     -0.682570      3.259686
  C      -4.325038     -1.356936      2.401612
  C      -3.682138     -2.388152      1.454884
  C      -4.820004     -2.974674      0.558296
  C      -4.734107     -2.537794     -0.905718
  C      -4.542057     -1.022577     -0.999126
  C      -3.231165     -0.573502     -0.304423
  C      -2.629795     -1.684438      0.569805
  C     -10.781314     -1.336582     10.097709
  C     -10.619118     -2.557370      9.191973
  C      -9.308269     -2.502700      8.435383
  O      -9.230421     -3.684925      7.587355
  C      -8.036737     -3.905496      6.995241
  O      -7.052884     -3.166303      7.120222
  N      -8.062905     -5.046155      6.259164
  C      -6.913393     -5.508033      5.512705
  C      -6.933647     -5.179416      3.991533
  C      -7.968955     -6.096380      3.305547
  C      -8.283993     -5.640797      1.880646
  C      -9.024796     -4.283914      1.897216
  C      -8.793837     -3.537623      3.219486
  C      -7.357059     -3.702304      3.719469
  C      -1.660304      4.170806      6.954639
  C      -2.312206      2.799390      6.775987
  C      -1.285494      1.691520      6.872569
  O      -1.970663      0.426188      6.664885
  C      -1.167982     -0.662123      6.634866
  O       0.050040     -0.647376      6.700594
  N      -1.953942     -1.815237      6.595790
  C      -1.317431     -2.999110      6.004057
  C      -1.846077     -4.390915      6.469685
  C      -2.569972     -4.305886      7.830620
  C      -1.597980     -4.049172      8.986687
  C      -0.556545     -5.184717      9.140629
  C      -0.552615     -6.123965      7.928520
  C      -0.589899     -5.333583      6.618668
  H       1.096458      1.851511      2.254450
  H       0.668229      1.756163      0.531437
  H       0.027053      0.557034      1.673596
  H      -1.728715      2.290512      1.068744
  H      -0.665458      3.569646      1.655979
  H      -2.378199      3.037567      3.337253
  H      -0.753499      2.614862      3.963476
  H      -2.534572     -1.230243      3.487297
  H      -4.833981     -0.584369      1.812240
  H      -5.105055     -1.882214      2.976817
  H      -4.823349     -4.072084      0.638774
  H      -5.790565     -2.649093      0.970861
  H      -5.649741     -2.840173     -1.436746
  H      -3.902686     -3.058106     -1.409510
  H      -4.555103     -0.699273     -2.049439
  H      -5.407392     -0.535320     -0.519274
  H      -3.409122      0.331000      0.293237
  H      -2.472206     -0.298380     -1.051547
  H      -2.166151     -2.425592     -0.092780
  H      -1.821541     -1.281715      1.199334
  H     -10.775994     -0.402923      9.515757
  H      -9.967786     -1.277458     10.835963
  H     -11.730450     -1.382386     10.647768
  H     -11.451818     -2.611387      8.473227
  H     -10.649606     -3.481860      9.789765
  H      -8.442947     -2.492827      9.113141
  H      -9.247560     -1.610335      7.792323
  H      -8.937329     -5.560440      6.230356
  H      -6.820263     -6.598709      5.635470
  H      -6.025254     -5.050063      5.963157
  H      -7.652671     -7.147193      3.350131
  H      -8.893931     -6.051823      3.903424
  H      -8.878468     -6.402834      1.356984
  H      -7.341297     -5.541021      1.317732
  H      -8.678945     -3.662735      1.056597
  H     -10.103750     -4.436599      1.745967
  H      -9.495966     -3.893980      3.989715
  H      -9.009244     -2.466088      3.092690
  H      -7.219811     -3.090431      4.616976
  H      -6.677715     -3.305505      2.951477
  H      -2.406823      4.972283      6.875710
  H      -0.893116      4.350878      6.186372
  H      -1.175556      4.258401      7.938268
  H      -3.087109      2.644566      7.542792
  H      -2.812513      2.743715      5.796853
  H      -0.800026      1.667073      7.860689
  H      -0.494503      1.794914      6.115053
  H      -4.024962     -2.782251      5.896872
  H      -0.253795     -2.904655      6.240686
  H      -1.402576     -2.991422      4.899360
  H      -3.327968     -3.509656      7.802941
  H      -3.114636     -5.248849      7.995850
  H      -1.089981     -3.089456      8.810272
  H      -2.170169     -3.922481      9.916954
  H      -0.752733     -5.769185     10.051618
  H       0.447667     -4.750418      9.262158
  H      -1.414430     -6.808294      7.991147
  H       0.343123     -6.763214      7.944853
  H      -0.520388     -6.004969      5.751924
  H       0.320368     -4.717336      6.577780
  N      -4.856977     -2.699555      5.315540
  H      -5.667148     -2.915251      5.928973
  H      -4.934408     -1.736004      4.979008
  H      -2.827673     -1.613339      6.131342
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.325680980170
  N      -3.052116     -3.464552      2.297249
  C      -2.168923     -4.320438      1.492910
  C      -1.751752     -5.544988      2.279588
  N      -2.915774     -6.078844      3.028171
  C      -3.945849     -6.698661      2.164251
  C      -5.257803     -6.734787      2.921410
  N      -5.528313     -5.410004      3.508415
  Mo     -3.919856     -4.295469      3.907064
  N      -2.771697     -4.932769      5.432491
  C      -2.975126     -6.393775      5.466608
  C      -2.499505     -6.990147      4.142365
  H      -4.036175     -6.646421      5.629505
  H      -2.427735     -6.862252      6.295218
  H      -2.907817     -7.996801      3.972807
  H      -1.404734     -7.067718      4.131277
  H      -6.038002     -7.024112      2.204560
  H      -5.236601     -7.524038      3.697975
  H      -4.060919     -6.072823      1.269757
  H      -3.632641     -7.706106      1.841967
  H      -1.253181     -3.784026      1.196455
  H      -2.673511     -4.610994      0.551302
  H      -1.003632     -5.264606      3.032957
  H      -1.312280     -6.318298      1.626331
  C       0.295797      1.557466      1.490797
  C      -0.897833      2.469557      1.769053
  C      -1.442453      2.347690      3.182673
  O      -1.853447      0.981268      3.475506
  C      -3.105960      0.656645      3.066010
  O      -3.914638      1.437952      2.585103
  N      -3.346881     -0.687098      3.271381
  C      -4.319373     -1.350735      2.416847
  C      -3.687224     -2.382933      1.464118
  C      -4.826424     -2.961944      0.564397
  C      -4.774633     -2.477308     -0.887196
  C      -4.571122     -0.961805     -0.935977
  C      -3.232073     -0.550570     -0.277349
  C      -2.635281     -1.679998      0.578616
  C     -10.792329     -1.326107     10.091433
  C     -10.633471     -2.542860      9.179662
  C      -9.311840     -2.500305      8.441458
  O      -9.236077     -3.679273      7.588856
  C      -8.042610     -3.902947      6.997782
  O      -7.056037     -3.167586      7.124039
  N      -8.072495     -5.041798      6.258909
  C      -6.921837     -5.509220      5.517472
  C      -6.932287     -5.178877      3.996881
  C      -7.967417     -6.089519      3.302667
  C      -8.264972     -5.633263      1.874198
  C      -8.993794     -4.269699      1.881142
  C      -8.775898     -3.525776      3.206836
  C      -7.346806     -3.698945      3.725280
  C      -1.754967      4.167583      6.924249
  C      -2.378735      2.781735      6.759512
  C      -1.332555      1.693578      6.875617
  O      -1.995610      0.415819      6.674130
  C      -1.178676     -0.662514      6.647169
  O       0.038546     -0.633777      6.716456
  N      -1.954684     -1.823833      6.607724
  C      -1.309107     -3.002122      6.015081
  C      -1.835153     -4.396679      6.474687
  C      -2.555306     -4.318599      7.837974
  C      -1.582029     -4.059558      8.992370
  C      -0.530016     -5.186760      9.137528
  C      -0.529974     -6.127083      7.926395
  C      -0.576458     -5.337524      6.616305
  H       1.130012      1.772948      2.175446
  H       0.660125      1.689147      0.462642
  H       0.024276      0.499506      1.618161
  H      -1.713072      2.267870      1.056512
  H      -0.612789      3.524575      1.623144
  H      -2.298306      3.016760      3.340163
  H      -0.666912      2.564489      3.928761
  H      -2.522102     -1.244701      3.492439
  H      -4.827182     -0.573405      1.832965
  H      -5.100049     -1.869401      2.996209
  H      -4.804074     -4.061204      0.607430
  H      -5.796640     -2.672021      1.002778
  H      -5.707076     -2.755326     -1.401950
  H      -3.961921     -2.987018     -1.430555
  H      -4.618441     -0.599334     -1.972453
  H      -5.413668     -0.483347     -0.408575
  H      -3.371200      0.357985      0.325219
  H      -2.488319     -0.294972     -1.046320
  H      -2.188551     -2.419216     -0.098186
  H      -1.814470     -1.295709      1.203241
  H     -10.766156     -0.388752      9.516000
  H      -9.988922     -1.282707     10.841788
  H     -11.749872     -1.362821     10.627453
  H     -11.456813     -2.580898      8.449206
  H     -10.684396     -3.470828      9.770661
  H      -8.455667     -2.504917      9.130972
  H      -9.231319     -1.605711      7.803845
  H      -8.948494     -5.553280      6.227993
  H      -6.837185     -6.600649      5.640051
  H      -6.033475     -5.058055      5.974268
  H      -7.658479     -7.142449      3.351885
  H      -8.897926     -6.037718      3.891225
  H      -8.860999     -6.390850      1.345864
  H      -7.316040     -5.542682      1.320550
  H      -8.630304     -3.651216      1.045958
  H     -10.071749     -4.412470      1.713795
  H      -9.490732     -3.878050      3.967206
  H      -8.982982     -2.452835      3.077786
  H      -7.217967     -3.091454      4.626821
  H      -6.656136     -3.301356      2.967979
  H      -2.517346      4.952949      6.835093
  H      -0.990013      4.354262      6.155352
  H      -1.274038      4.275945      7.907671
  H      -3.155121      2.621562      7.523954
  H      -2.873779      2.703168      5.779539
  H      -0.858112      1.687771      7.869457
  H      -0.536757      1.803607      6.124374
  H      -4.024461     -2.795304      5.905096
  H      -0.247634     -2.902966      6.259692
  H      -1.387392     -2.996378      4.909876
  H      -3.317393     -3.526182      7.813369
  H      -3.094508     -5.264898      8.001984
  H      -1.082824     -3.094718      8.819270
  H      -2.152982     -3.942483      9.924676
  H      -0.712134     -5.771328     10.051337
  H       0.471989     -4.744394      9.247948
  H      -1.389340     -6.814148      7.993657
  H       0.367935     -6.763425      7.938266
  H      -0.510250     -6.010055      5.750390
  H       0.332400     -4.719595      6.569354
  N      -4.854691     -2.712426      5.320041
  H      -5.666028     -2.927997      5.932046
  H      -4.933172     -1.748256      4.985586
  H      -2.827658     -1.617802      6.142433
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.326215623893
  N      -3.063291     -3.474900      2.298309
  C      -2.169704     -4.324063      1.499025
  C      -1.751924     -5.549148      2.285413
  N      -2.914034     -6.082684      3.035593
  C      -3.948306     -6.699537      2.172219
  C      -5.259670     -6.736435      2.931298
  N      -5.531386     -5.411174      3.516911
  Mo     -3.918927     -4.304136      3.915088
  N      -2.770032     -4.937249      5.442716
  C      -2.971826     -6.399255      5.474004
  C      -2.497164     -6.994971      4.148361
  H      -4.032409     -6.653469      5.637934
  H      -2.424243     -6.868093      6.302383
  H      -2.906095     -8.001293      3.978525
  H      -1.402407     -7.072980      4.136122
  H      -6.039393     -7.028280      2.214778
  H      -5.237648     -7.525586      3.707887
  H      -4.065456     -6.069581      1.281004
  H      -3.636638     -7.706384      1.846711
  H      -1.254339     -3.782319      1.211369
  H      -2.664210     -4.615401      0.552436
  H      -1.001952     -5.269537      3.037293
  H      -1.313377     -6.322258      1.631225
  C       0.273886      1.537349      1.434344
  C      -0.894742      2.460885      1.774198
  C      -1.390532      2.316703      3.203813
  O      -1.813300      0.950749      3.485177
  C      -3.076488      0.646186      3.090173
  O      -3.882077      1.442325      2.629313
  N      -3.329293     -0.697022      3.284273
  C      -4.307997     -1.349638      2.426773
  C      -3.682519     -2.382404      1.470096
  C      -4.819217     -2.953168      0.562355
  C      -4.791110     -2.432676     -0.878857
  C      -4.569054     -0.919820     -0.896896
  C      -3.210294     -0.543432     -0.263718
  C      -2.624451     -1.684109      0.588115
  C     -10.788830     -1.315726     10.100983
  C     -10.640859     -2.522839      9.174687
  C      -9.302349     -2.504206      8.466801
  O      -9.235174     -3.676475      7.604586
  C      -8.046616     -3.899189      7.004277
  O      -7.056045     -3.169401      7.131448
  N      -8.084855     -5.032107      6.256501
  C      -6.934855     -5.505978      5.517634
  C      -6.935306     -5.172179      3.998213
  C      -7.971186     -6.074081      3.294489
  C      -8.249928     -5.614685      1.863078
  C      -8.965558     -4.244062      1.862078
  C      -8.759317     -3.504269      3.191706
  C      -7.338340     -3.688674      3.727907
  C      -1.851263      4.161117      6.859665
  C      -2.448282      2.760768      6.723676
  C      -1.382259      1.693395      6.858143
  O      -2.024206      0.402436      6.677783
  C      -1.191779     -0.664479      6.652409
  O       0.024580     -0.619434      6.719512
  N      -1.957019     -1.834928      6.615524
  C      -1.302645     -3.009371      6.025600
  C      -1.826991     -4.405852      6.481493
  C      -2.540395     -4.332974      7.848554
  C      -1.562714     -4.074167      8.999110
  C      -0.503262     -5.196042      9.133287
  C      -0.510626     -6.136415      7.922274
  C      -0.567276     -5.346769      6.612536
  H       1.134220      1.724723      2.094618
  H       0.605154      1.687088      0.397562
  H      -0.008877      0.480831      1.548027
  H      -1.738033      2.287547      1.087591
  H      -0.598393      3.514424      1.640865
  H      -2.229165      2.995343      3.406458
  H      -0.584232      2.503567      3.924961
  H      -2.505250     -1.260390      3.493000
  H      -4.814112     -0.567847      1.848079
  H      -5.090597     -1.862287      3.007577
  H      -4.776567     -4.052397      0.574961
  H      -5.789733     -2.691428      1.016906
  H      -5.737785     -2.688589     -1.378751
  H      -3.995941     -2.937439     -1.451962
  H      -4.634936     -0.529571     -1.922302
  H      -5.391804     -0.442897     -0.338149
  H      -3.317706      0.371506      0.335943
  H      -2.476346     -0.309931     -1.048936
  H      -2.186605     -2.425388     -0.093064
  H      -1.797592     -1.311979      1.212047
  H     -10.723227     -0.371112      9.540766
  H     -10.003256     -1.305254     10.871131
  H     -11.759855     -1.334047     10.613159
  H     -11.447937     -2.528404      8.425346
  H     -10.729568     -3.457576      9.750347
  H      -8.462435     -2.537688      9.175705
  H      -9.185656     -1.605336      7.841242
  H      -8.960846     -5.543819      6.230792
  H      -6.861239     -6.598460      5.638631
  H      -6.044669     -5.064497      5.981206
  H      -7.670781     -7.129434      3.346586
  H      -8.907089     -6.014402      3.873603
  H      -8.847494     -6.366538      1.328345
  H      -7.294244     -5.533069      1.320006
  H      -8.584425     -3.627977      1.033017
  H     -10.042390     -4.375870      1.679214
  H      -9.486701     -3.852591      3.941941
  H      -8.956719     -2.429561      3.061944
  H      -7.216671     -3.085699      4.633392
  H      -6.635573     -3.292003      2.981348
  H      -2.629801      4.929477      6.762301
  H      -1.095266      4.349274      6.082305
  H      -1.365982      4.296442      7.837595
  H      -3.219646      2.600365      7.493347
  H      -2.946274      2.652419      5.747894
  H      -0.910536      1.713603      7.853092
  H      -0.588603      1.804356      6.105011
  H      -4.022327     -2.808738      5.911079
  H      -0.243582     -2.905043      6.278819
  H      -1.374288     -3.007348      4.919970
  H      -3.304886     -3.542766      7.828125
  H      -3.076133     -5.281317      8.012260
  H      -1.069748     -3.105818      8.828062
  H      -2.129809     -3.964831      9.934694
  H      -0.672255     -5.780866     10.049403
  H       0.497670     -4.748511      9.232261
  H      -1.368511     -6.824804      7.994955
  H       0.388380     -6.771314      7.927619
  H      -0.507457     -6.020322      5.747026
  H       0.341150     -4.728813      6.557958
  N      -4.849798     -2.725433      5.321032
  H      -5.663358     -2.939217      5.930934
  H      -4.927917     -1.760698      4.988058
  H      -2.828335     -1.623773      6.148597
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.326565014206
  N      -3.073358     -3.476277      2.300374
  C      -2.169929     -4.319728      1.506076
  C      -1.749674     -5.543354      2.294310
  N      -2.911193     -6.079176      3.042559
  C      -3.946368     -6.693222      2.176908
  C      -5.258446     -6.732375      2.935286
  N      -5.532907     -5.407795      3.521781
  Mo     -3.918499     -4.305625      3.922102
  N      -2.768875     -4.934262      5.452078
  C      -2.968914     -6.397266      5.481178
  C      -2.495246     -6.992748      4.154380
  H      -4.029144     -6.652671      5.645962
  H      -2.420885     -6.866295      6.309174
  H      -2.906180     -7.998187      3.984164
  H      -1.400649     -7.072706      4.141303
  H      -6.036451     -7.025660      2.217383
  H      -5.236146     -7.522452      3.710840
  H      -4.063370     -6.059007      1.288785
  H      -3.634822     -7.699092      1.848481
  H      -1.255761     -3.772832      1.224739
  H      -2.656243     -4.614104      0.556162
  H      -1.001612     -5.261301      3.047238
  H      -1.307599     -6.315408      1.641219
  C       0.274509      1.473173      1.373307
  C      -0.864198      2.420664      1.746680
  C      -1.327323      2.279774      3.187630
  O      -1.771454      0.921739      3.476281
  C      -3.044294      0.638468      3.094866
  O      -3.841403      1.447919      2.642952
  N      -3.316191     -0.700500      3.291691
  C      -4.302329     -1.343491      2.434594
  C      -3.684090     -2.377647      1.475052
  C      -4.821420     -2.943545      0.565624
  C      -4.816596     -2.394682     -0.866391
  C      -4.583307     -0.883897     -0.860425
  C      -3.207873     -0.532730     -0.251939
  C      -2.625552     -1.682870      0.591110
  C     -10.794557     -1.320972     10.107904
  C     -10.651923     -2.520243      9.170670
  C      -9.300270     -2.519353      8.488075
  O      -9.237493     -3.686689      7.619020
  C      -8.053488     -3.903573      7.008354
  O      -7.062406     -3.174279      7.134452
  N      -8.096038     -5.030644      6.251933
  C      -6.945510     -5.505893      5.514295
  C      -6.937718     -5.165850      3.996789
  C      -7.972717     -6.060717      3.283445
  C      -8.235361     -5.596718      1.850398
  C      -8.943127     -4.222018      1.845384
  C      -8.748397     -3.488043      3.179849
  C      -7.334115     -3.679771      3.730792
  C      -1.925125      4.160474      6.842879
  C      -2.504654      2.752172      6.716255
  C      -1.427798      1.697440      6.866084
  O      -2.054591      0.398984      6.689803
  C      -1.209578     -0.658073      6.661835
  O       0.005909     -0.598347      6.726635
  N      -1.964533     -1.836552      6.625434
  C      -1.300670     -3.006093      6.037627
  C      -1.820652     -4.405851      6.488076
  C      -2.527387     -4.341019      7.858844
  C      -1.545525     -4.079143      9.004965
  C      -0.475799     -5.192766      9.128023
  C      -0.487854     -6.133028      7.916993
  C      -0.557705     -5.343624      6.607634
  H       1.153728      1.635696      2.015164
  H       0.585652      1.623443      0.330392
  H      -0.029226      0.422392      1.485834
  H      -1.727971      2.271091      1.080469
  H      -0.547120      3.467983      1.612026
  H      -2.145446      2.975416      3.414910
  H      -0.498825      2.444611      3.888489
  H      -2.497171     -1.272539      3.496847
  H      -4.807634     -0.557838      1.860707
  H      -5.085734     -1.850715      3.018669
  H      -4.762337     -4.041874      0.553912
  H      -5.790373     -2.704419      1.035505
  H      -5.774137     -2.636377     -1.352343
  H      -4.034671     -2.892250     -1.463618
  H      -4.666779     -0.472235     -1.876194
  H      -5.389282     -0.410188     -0.275183
  H      -3.289841      0.384621      0.348283
  H      -2.485376     -0.312460     -1.051565
  H      -2.198820     -2.424871     -0.096562
  H      -1.790667     -1.320828      1.210285
  H     -10.699127     -0.371571      9.560180
  H     -10.024577     -1.334790     10.893578
  H     -11.775823     -1.325757     10.600514
  H     -11.444501     -2.502007      8.406186
  H     -10.769441     -3.459394      9.733859
  H      -8.474877     -2.574020      9.212900
  H      -9.155754     -1.617805      7.872576
  H      -8.969778     -5.546400      6.232674
  H      -6.879086     -6.599333      5.631127
  H      -6.054797     -5.072437      5.984716
  H      -7.678303     -7.117712      3.336205
  H      -8.913252     -5.996288      3.854478
  H      -8.831786     -6.344123      1.308204
  H      -7.273660     -5.519140      1.317452
  H      -8.548677     -3.605501      1.022900
  H     -10.018467     -4.346885      1.649329
  H      -9.485199     -3.836570      3.920759
  H      -8.940350     -2.412085      3.052119
  H      -7.220627     -3.082266      4.640992
  H      -6.621637     -3.281031      2.994666
  H      -2.712781      4.918453      6.737826
  H      -1.169437      4.352036      6.066008
  H      -1.444074      4.309273      7.820970
  H      -3.278495      2.589147      7.483002
  H      -2.996487      2.628453      5.738917
  H      -0.964430      1.730222      7.864572
  H      -0.630535      1.811450      6.117579
  H      -4.024476     -2.816079      5.918125
  H      -0.244081     -2.895683      6.298798
  H      -1.366564     -3.004343      4.931744
  H      -3.297081     -3.555754      7.843172
  H      -3.056187     -5.293303      8.022366
  H      -1.061540     -3.105986      8.835462
  H      -2.108362     -3.978728      9.944102
  H      -0.630552     -5.778626     10.045962
  H       0.522633     -4.737426      9.216343
  H      -1.342008     -6.825385      7.995575
  H       0.414148     -6.763709      7.915543
  H      -0.503672     -6.017761      5.742247
  H       0.348764     -4.723556      6.544649
  N      -4.849491     -2.733530      5.323576
  H      -5.665160     -2.947827      5.930747
  H      -4.928252     -1.767850      4.993438
  H      -2.834619     -1.623191      6.157145
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.326993191738
  N      -3.090631     -3.483799      2.297745
  C      -2.174223     -4.322507      1.512920
  C      -1.753138     -5.543683      2.306240
  N      -2.915140     -6.081073      3.051105
  C      -3.951642     -6.690920      2.182339
  C      -5.265650     -6.728070      2.938401
  N      -5.541276     -5.402960      3.524279
  Mo     -3.921833     -4.310987      3.927489
  N      -2.771822     -4.931629      5.461948
  C      -2.969533     -6.395828      5.491804
  C      -2.502095     -6.995320      4.163315
  H      -4.028933     -6.651630      5.661684
  H      -2.418181     -6.863373      6.318602
  H      -2.920877     -7.997952      3.995973
  H      -1.408136     -7.083229      4.146736
  H      -6.041661     -7.022319      2.218526
  H      -5.245452     -7.518138      3.713963
  H      -4.065081     -6.053139      1.296463
  H      -3.642574     -7.697260      1.853248
  H      -1.260540     -3.770727      1.240151
  H      -2.649128     -4.622099      0.558761
  H      -1.008694     -5.257928      3.061488
  H      -1.305883     -6.315393      1.656193
  C       0.330370      1.433335      1.385523
  C      -0.795975      2.387995      1.777433
  C      -1.256241      2.229367      3.217553
  O      -1.728816      0.876617      3.488057
  C      -3.007386      0.621134      3.102591
  O      -3.788007      1.448595      2.655300
  N      -3.304037     -0.713467      3.294423
  C      -4.297548     -1.342672      2.434278
  C      -3.688705     -2.379168      1.472803
  C      -4.826198     -2.942919      0.563182
  C      -4.849513     -2.367675     -0.859748
  C      -4.602556     -0.859861     -0.836287
  C      -3.212328     -0.532768     -0.250468
  C      -2.630937     -1.690279      0.584458
  C     -10.779596     -1.309126     10.118393
  C     -10.647965     -2.503611      9.173511
  C      -9.281819     -2.533410      8.521052
  O      -9.229361     -3.699509      7.649814
  C      -8.057225     -3.906445      7.014198
  O      -7.066583     -3.174441      7.127676
  N      -8.110024     -5.026307      6.247615
  C      -6.961329     -5.504822      5.508486
  C      -6.946378     -5.157090      3.993452
  C      -7.980822     -6.043913      3.270060
  C      -8.227785     -5.573110      1.836202
  C      -8.927348     -4.194169      1.829072
  C      -8.742717     -3.467230      3.168669
  C      -7.335374     -3.667918      3.733603
  C      -2.049568      4.159394      6.790772
  C      -2.599369      2.737679      6.687552
  C      -1.500818      1.706622      6.849652
  O      -2.102303      0.394339      6.692528
  C      -1.237327     -0.647088      6.657757
  O      -0.022995     -0.564913      6.710566
  N      -1.976624     -1.837365      6.625835
  C      -1.300121     -3.001228      6.042304
  C      -1.811752     -4.405130      6.488727
  C      -2.502973     -4.349355      7.867465
  C      -1.509671     -4.082153      9.002177
  C      -0.426468     -5.185023      9.106216
  C      -0.450115     -6.126076      7.895971
  C      -0.544458     -5.338655      6.586771
  H       1.213054      1.575922      2.027511
  H       0.640691      1.596547      0.344305
  H       0.016646      0.384027      1.482604
  H      -1.663160      2.262301      1.111125
  H      -0.465354      3.433302      1.660712
  H      -2.055944      2.939885      3.464448
  H      -0.419168      2.359834      3.915641
  H      -2.491172     -1.296401      3.494022
  H      -4.800876     -0.551600      1.866480
  H      -5.082384     -1.843860      3.020550
  H      -4.745878     -4.039213      0.526193
  H      -5.792912     -2.731061      1.050302
  H      -5.819139     -2.596834     -1.327202
  H      -4.082964     -2.859065     -1.481806
  H      -4.697777     -0.432541     -1.844623
  H      -5.392754     -0.384570     -0.231309
  H      -3.272141      0.385577      0.350941
  H      -2.501807     -0.322373     -1.063315
  H      -2.215967     -2.434234     -0.108465
  H      -1.787519     -1.335996      1.196372
  H     -10.645926     -0.357868      9.581939
  H     -10.028554     -1.350692     10.921213
  H     -11.771665     -1.291506     10.588595
  H     -11.422097     -2.457641      8.391472
  H     -10.803628     -3.443889      9.725474
  H      -8.475335     -2.613425      9.265115
  H      -9.100254     -1.632968      7.914367
  H      -8.977963     -5.552028      6.248551
  H      -6.904448     -6.599409      5.620207
  H      -6.068395     -5.082075      5.985692
  H      -7.691830     -7.102477      3.321265
  H      -8.925306     -5.975758      3.834032
  H      -8.823102     -6.315182      1.285555
  H      -7.260067     -5.499193      1.313704
  H      -8.520206     -3.576798      1.013440
  H     -10.001237     -4.311629      1.620858
  H      -9.488392     -3.816242      3.900413
  H      -8.928662     -2.389811      3.044248
  H      -7.230196     -3.077114      4.649203
  H      -6.612667     -3.266939      3.008895
  H      -2.853957      4.898676      6.679530
  H      -1.302158      4.356327      6.007285
  H      -1.566932      4.332646      7.764106
  H      -3.367060      2.569629      7.459492
  H      -3.093234      2.588103      5.714452
  H      -1.036885      1.763267      7.846730
  H      -0.708531      1.825636      6.097131
  H      -4.026898     -2.826041      5.921003
  H      -0.246658     -2.881217      6.312102
  H      -1.360649     -3.001603      4.936294
  H      -3.279535     -3.570696      7.860580
  H      -3.021955     -5.306447      8.034475
  H      -1.038062     -3.103172      8.831104
  H      -2.061472     -3.992019      9.948856
  H      -0.558869     -5.771580     10.027161
  H       0.568839     -4.719704      9.176392
  H      -1.298540     -6.823868      7.987149
  H       0.455908     -6.750818      7.881668
  H      -0.503973     -6.014787      5.722216
  H       0.359281     -4.716575      6.506302
  N      -4.849032     -2.745496      5.321170
  H      -5.667186     -2.960071      5.925243
  H      -4.928592     -1.778578      4.994430
  H      -2.845869     -1.622346      6.157106
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.327284811010
  N      -3.106424     -3.479291      2.297385
  C      -2.180315     -4.313803      1.518892
  C      -1.755479     -5.531398      2.317179
  N      -2.917395     -6.073862      3.058409
  C      -3.952915     -6.682605      2.186919
  C      -5.269169     -6.718837      2.939690
  N      -5.547371     -5.393590      3.525302
  Mo     -3.925438     -4.307462      3.931620
  N      -2.773718     -4.918848      5.469989
  C      -2.968353     -6.384165      5.501083
  C      -2.505082     -6.987032      4.171672
  H      -4.027027     -6.640816      5.674443
  H      -2.413949     -6.849934      6.327084
  H      -2.928912     -7.988036      4.007547
  H      -1.411578     -7.079983      4.151924
  H      -6.042584     -7.013803      2.217283
  H      -5.250863     -7.508915      3.715283
  H      -4.062984     -6.043614      1.301618
  H      -3.644526     -7.689455      1.858931
  H      -1.268531     -3.757043      1.250015
  H      -2.648165     -4.619253      0.563033
  H      -1.016173     -5.239767      3.075367
  H      -1.300807     -6.301395      1.670180
  C       0.390644      1.336787      1.373972
  C      -0.712768      2.315244      1.771630
  C      -1.167204      2.167110      3.214428
  O      -1.675923      0.828470      3.488046
  C      -2.961404      0.606264      3.104095
  O      -3.720185      1.453353      2.656378
  N      -3.290674     -0.720136      3.298282
  C      -4.294921     -1.331289      2.437404
  C      -3.698664     -2.371629      1.472859
  C      -4.841898     -2.932840      0.569781
  C      -4.889071     -2.342769     -0.847253
  C      -4.625030     -0.838265     -0.819987
  C      -3.221519     -0.530352     -0.254817
  C      -2.641866     -1.690657      0.577862
  C     -10.781148     -1.325444     10.135958
  C     -10.654075     -2.513997      9.183053
  C      -9.277975     -2.561895      8.552725
  O      -9.230787     -3.723919      7.675769
  C      -8.066290     -3.920089      7.023383
  O      -7.075850     -3.187498      7.135310
  N      -8.126105     -5.028565      6.240816
  C      -6.977012     -5.505441      5.500285
  C      -6.954187     -5.147114      3.988171
  C      -7.987023     -6.026535      3.253901
  C      -8.218771     -5.548900      1.819598
  C      -8.910841     -4.166182      1.811088
  C      -8.738406     -3.447464      3.156664
  C      -7.338337     -3.655251      3.736635
  C      -2.149104      4.167785      6.774035
  C      -2.678667      2.738491      6.672432
  C      -1.570002      1.722740      6.860851
  O      -2.151650      0.401579      6.705763
  C      -1.270306     -0.626427      6.664258
  O      -0.057456     -0.524442      6.709693
  N      -1.994470     -1.826700      6.632580
  C      -1.303814     -2.983191      6.051808
  C      -1.804840     -4.393179      6.489741
  C      -2.481562     -4.351354      7.875878
  C      -1.478253     -4.079509      9.000483
  C      -0.379154     -5.168779      9.082976
  C      -0.410940     -6.107641      7.871280
  C      -0.531517     -5.319803      6.564392
  H       1.280104      1.462196      2.010211
  H       0.697836      1.491940      0.330582
  H       0.056681      0.294050      1.474683
  H      -1.586226      2.209411      1.110094
  H      -0.359610      3.353078      1.653913
  H      -1.943872      2.900187      3.469173
  H      -0.321068      2.271226      3.906301
  H      -2.489530     -1.319623      3.496771
  H      -4.792820     -0.532542      1.876012
  H      -5.082163     -1.825221      3.026324
  H      -4.748923     -4.027377      0.515988
  H      -5.803797     -2.738509      1.073312
  H      -5.869580     -2.560868     -1.296708
  H      -4.138453     -2.835395     -1.487542
  H      -4.728398     -0.405963     -1.825465
  H      -5.400591     -0.354316     -0.203190
  H      -3.259590      0.391424      0.343031
  H      -2.520864     -0.333704     -1.079712
  H      -2.234833     -2.438678     -0.115662
  H      -1.792922     -1.339045      1.183695
  H     -10.623810     -0.371972      9.609909
  H     -10.043433     -1.385860     10.949859
  H     -11.779967     -1.295656     10.591027
  H     -11.414035     -2.448537      8.388600
  H     -10.835018     -3.455898      9.724451
  H      -8.486168     -2.661103      9.310464
  H      -9.071082     -1.660498      7.956085
  H      -8.988321     -5.563392      6.254668
  H      -6.926097     -6.601072      5.604474
  H      -6.083848     -5.091424      5.985328
  H      -7.702917     -7.086457      3.303125
  H      -8.935357     -5.955714      3.810993
  H      -8.812750     -6.285763      1.260589
  H      -7.245513     -5.478327      1.306985
  H      -8.490479     -3.546964      1.003577
  H      -9.982766     -4.276688      1.589432
  H      -9.492752     -3.798941      3.878289
  H      -8.920185     -2.368820      3.036721
  H      -7.244445     -3.072684      4.658708
  H      -6.605413     -3.249155      3.025339
  H      -2.960893      4.895576      6.642624
  H      -1.390292      4.368704      6.002653
  H      -1.686593      4.355048      7.754570
  H      -3.457342      2.565821      7.432315
  H      -3.153548      2.575116      5.691723
  H      -1.121779      1.793808      7.864159
  H      -0.768515      1.845449      6.119205
  H      -4.035991     -2.829309      5.926575
  H      -0.254013     -2.853476      6.331383
  H      -1.357640     -2.980699      4.945607
  H      -3.266228     -3.580758      7.879688
  H      -2.989020     -5.314432      8.043815
  H      -1.021691     -3.093057      8.831445
  H      -2.019530     -4.003901      9.954467
  H      -0.488411     -5.758859     10.004670
  H       0.611275     -4.691038      9.137540
  H      -1.251420     -6.813552      7.973067
  H       0.500665     -6.723730      7.843104
  H      -0.503742     -5.995844      5.699311
  H       0.367976     -4.693853      6.467584
  N      -4.855107     -2.751805      5.321546
  H      -5.676101     -2.969165      5.921139
  H      -4.936220     -1.783119      5.000162
  H      -2.863442     -1.613446      6.163426
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.327700936082
  N      -3.132880     -3.483408      2.290811
  C      -2.200805     -4.318629      1.518939
  C      -1.771344     -5.530264      2.325081
  N      -2.932118     -6.077704      3.065199
  C      -3.966920     -6.688538      2.194432
  C      -5.285276     -6.717647      2.944160
  N      -5.563578     -5.389489      3.524848
  Mo     -3.936954     -4.310770      3.931247
  N      -2.780113     -4.906463      5.474171
  C      -2.969381     -6.373024      5.512636
  C      -2.518701     -6.985777      4.182039
  H      -4.026191     -6.630009      5.696717
  H      -2.406155     -6.833504      6.335972
  H      -2.953127     -7.983774      4.027941
  H      -1.426320     -7.089253      4.153567
  H      -6.057070     -7.013961      2.220566
  H      -5.270005     -7.504540      3.723084
  H      -4.071667     -6.053965      1.305400
  H      -3.661249     -7.698471      1.873668
  H      -1.290861     -3.759691      1.248732
  H      -2.665544     -4.632894      0.564391
  H      -1.037423     -5.230312      3.085404
  H      -1.309131     -6.299446      1.682390
  C       0.485315      1.231063      1.439840
  C      -0.605873      2.227904      1.824216
  C      -1.082726      2.084050      3.259787
  O      -1.633290      0.759787      3.517594
  C      -2.918986      0.575848      3.114394
  O      -3.647792      1.446215      2.661982
  N      -3.286177     -0.741007      3.303100
  C      -4.298091     -1.326403      2.434418
  C      -3.713122     -2.368962      1.466503
  C      -4.859236     -2.918702      0.561742
  C      -4.921477     -2.299429     -0.842805
  C      -4.638884     -0.799079     -0.796530
  C      -3.223667     -0.519089     -0.242844
  C      -2.651963     -1.694741      0.572970
  C     -10.767718     -1.323815     10.147778
  C     -10.647506     -2.516014      9.198642
  C      -9.265239     -2.585627      8.583388
  O      -9.225267     -3.752395      7.712314
  C      -8.075169     -3.935952      7.031432
  O      -7.086909     -3.198086      7.127365
  N      -8.146900     -5.035182      6.236671
  C      -6.999311     -5.512466      5.492918
  C      -6.971693     -5.142535      3.983899
  C      -8.005538     -6.013495      3.241216
  C      -8.219288     -5.533731      1.804711
  C      -8.894610     -4.142755      1.788811
  C      -8.739550     -3.431584      3.140520
  C      -7.350585     -3.647599      3.743427
  C      -2.267606      4.178412      6.729733
  C      -2.776251      2.741736      6.626862
  C      -1.660212      1.743352      6.859856
  O      -2.217886      0.411399      6.709666
  C      -1.316640     -0.599778      6.654992
  O      -0.105845     -0.473109      6.683487
  N      -2.020701     -1.812219      6.626617
  C      -1.312751     -2.959547      6.048990
  C      -1.795887     -4.377062      6.478877
  C      -2.445946     -4.351721      7.877608
  C      -1.424877     -4.058734      8.980524
  C      -0.296805     -5.120383      9.032901
  C      -0.341895     -6.066126      7.827000
  C      -0.512514     -5.290394      6.518252
  H       1.369575      1.342804      2.085764
  H       0.806816      1.379673      0.399764
  H       0.133224      0.193815      1.537309
  H      -1.471266      2.140628      1.149424
  H      -0.231508      3.259381      1.715900
  H      -1.841133      2.837780      3.509916
  H      -0.241829      2.158808      3.962704
  H      -2.500814     -1.361353      3.501628
  H      -4.784482     -0.515677      1.880346
  H      -5.090907     -1.814066      3.019825
  H      -4.753732     -4.010409      0.479703
  H      -5.817301     -2.748352      1.080533
  H      -5.909139     -2.502280     -1.283364
  H      -4.182151     -2.787150     -1.499897
  H      -4.744167     -0.354118     -1.796354
  H      -5.401277     -0.309614     -0.167930
  H      -3.239778      0.396980      0.364663
  H      -2.529204     -0.325728     -1.073919
  H      -2.256472     -2.441727     -0.128377
  H      -1.796916     -1.356579      1.177898
  H     -10.592752     -0.373538      9.621487
  H     -10.038474     -1.392289     10.968684
  H     -11.770229     -1.279727     10.593492
  H     -11.397276     -2.441487      8.395347
  H     -10.848441     -3.453862      9.740032
  H      -8.484499     -2.694100      9.351570
  H      -9.038366     -1.689413      7.986765
  H      -8.998761     -5.585031      6.277786
  H      -6.953939     -6.609050      5.589363
  H      -6.104996     -5.106920      5.983949
  H      -7.730461     -7.075601      3.292023
  H      -8.957293     -5.934467      3.791271
  H      -8.816853     -6.263822      1.240658
  H      -7.240451     -5.476073      1.301312
  H      -8.451463     -3.525602      0.991906
  H      -9.963336     -4.239582      1.546394
  H      -9.506233     -3.784215      3.848503
  H      -8.915569     -2.351640      3.023678
  H      -7.276312     -3.077151      4.674998
  H      -6.602439     -3.232524      3.053557
  H      -3.082301      4.894571      6.558368
  H      -1.482302      4.379129      5.985185
  H      -1.845223      4.383912      7.724685
  H      -3.576207      2.566490      7.363693
  H      -3.217177      2.563180      5.632652
  H      -1.238266      1.834735      7.872948
  H      -0.841545      1.867174      6.137677
  H      -4.050730     -2.836588      5.927262
  H      -0.267116     -2.816568      6.337752
  H      -1.360335     -2.953605      4.942694
  H      -3.247356     -3.598619      7.896350
  H      -2.928594     -5.325670      8.055357
  H      -0.997338     -3.060247      8.805993
  H      -1.945664     -4.000866      9.947047
  H      -0.363928     -5.708716      9.959696
  H       0.682953     -4.618557      9.056319
  H      -1.165424     -6.787660      7.955238
  H       0.580468     -6.664677      7.778505
  H      -0.508766     -5.974090      5.658961
  H       0.377953     -4.658127      6.384916
  N      -4.867212     -2.764273      5.317388
  H      -5.690686     -2.985321      5.912328
  H      -4.950560     -1.793511      5.002157
  H      -2.891515     -1.604845      6.159565
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.328058885267
  N      -3.149387     -3.477142      2.287938
  C      -2.215277     -4.314519      1.519593
  C      -1.782991     -5.522413      2.330613
  N      -2.942945     -6.074232      3.070012
  C      -3.976522     -6.687920      2.200294
  C      -5.296445     -6.711026      2.947492
  N      -5.574307     -5.380048      3.523124
  Mo     -3.944672     -4.305778      3.930530
  N      -2.783287     -4.888857      5.476568
  C      -2.968384     -6.356182      5.521544
  C      -2.528017     -6.977339      4.190315
  H      -4.023704     -6.613099      5.714160
  H      -2.397849     -6.812215      6.342748
  H      -2.970525     -7.973072      4.045121
  H      -1.436627     -7.089011      4.154764
  H      -6.067239     -7.008532      2.223373
  H      -5.283469     -7.494579      3.729835
  H      -4.077249     -6.058304      1.307315
  H      -3.672745     -7.700458      1.886142
  H      -1.306151     -3.755360      1.247504
  H      -2.679371     -4.633963      0.566467
  H      -1.052952     -5.216965      3.092534
  H      -1.315710     -6.290573      1.690337
  C       0.571478      1.130344      1.495397
  C      -0.503304      2.150048      1.865542
  C      -1.002829      2.014167      3.293983
  O      -1.589140      0.703732      3.539871
  C      -2.875681      0.553722      3.125529
  O      -3.580175      1.444628      2.674646
  N      -3.274360     -0.754840      3.305374
  C      -4.297460     -1.314628      2.433429
  C      -3.730241     -2.363813      1.461889
  C      -4.888350     -2.913828      0.574337
  C      -4.968269     -2.299552     -0.831642
  C      -4.671270     -0.801637     -0.804068
  C      -3.247970     -0.528939     -0.264912
  C      -2.674212     -1.701422      0.553851
  C     -10.772168     -1.340911     10.160303
  C     -10.653282     -2.532881      9.210801
  C      -9.266469     -2.612471      8.606565
  O      -9.228277     -3.779257      7.735324
  C      -8.085891     -3.952635      7.038935
  O      -7.098347     -3.213382      7.131722
  N      -8.165242     -5.040844      6.229553
  C      -7.017296     -5.515863      5.483809
  C      -6.983964     -5.133197      3.977945
  C      -8.017196     -5.995797      3.224901
  C      -8.214412     -5.512394      1.787057
  C      -8.872348     -4.112994      1.765453
  C      -8.735308     -3.410530      3.123443
  C      -7.357877     -3.635171      3.748896
  C      -2.345533      4.194010      6.715374
  C      -2.842378      2.753818      6.603574
  C      -1.727537      1.764912      6.878086
  O      -2.269125      0.426737      6.723445
  C      -1.354636     -0.572758      6.657552
  O      -0.145575     -0.429067      6.676241
  N      -2.043537     -1.793201      6.627978
  C      -1.321003     -2.931762      6.051000
  C      -1.788194     -4.356814      6.470162
  C      -2.415530     -4.349605      7.879142
  C      -1.380845     -4.042109      8.965307
  C      -0.227494     -5.077790      8.987470
  C      -0.281357     -6.025703      7.783664
  C      -0.496288     -5.257920      6.476792
  H       1.449685      1.224329      2.152218
  H       0.909153      1.271071      0.459319
  H       0.196491      0.100666      1.588776
  H      -1.360539      2.082839      1.178153
  H      -0.104653      3.173198      1.764782
  H      -1.746047      2.785561      3.536203
  H      -0.169724      2.066760      4.008327
  H      -2.503123     -1.394281      3.499131
  H      -4.770668     -0.492186      1.885581
  H      -5.095580     -1.793626      3.018456
  H      -4.781869     -4.005549      0.491619
  H      -5.838436     -2.745642      1.107973
  H      -5.963521     -2.498463     -1.256453
  H      -4.241889     -2.797557     -1.495438
  H      -4.778368     -0.369814     -1.809473
  H      -5.423878     -0.294604     -0.177834
  H      -3.249866      0.390952      0.336707
  H      -2.560748     -0.346353     -1.104456
  H      -2.286089     -2.455422     -0.144042
  H      -1.814052     -1.359927      1.149715
  H     -10.587209     -0.391201      9.636428
  H     -10.049100     -1.415170     10.986168
  H     -11.777417     -1.290569     10.599119
  H     -11.395629     -2.452003      8.401257
  H     -10.865834     -3.469690      9.749530
  H      -8.493645     -2.727823      9.381829
  H      -9.027590     -1.717590      8.012971
  H      -9.009838     -5.600599      6.285011
  H      -6.975473     -6.613264      5.571353
  H      -6.122992     -5.117267      5.980932
  H      -7.749545     -7.059810      3.275477
  H      -8.972323     -5.911208      3.768109
  H      -8.816460     -6.235000      1.218147
  H      -7.231110     -5.467634      1.291241
  H      -8.406006     -3.497372      0.980645
  H      -9.937196     -4.195332      1.501740
  H      -9.514349     -3.764692      3.817068
  H      -8.905602     -2.329246      3.010483
  H      -7.303514     -3.077250      4.689500
  H      -6.595300     -3.210797      3.080818
  H      -3.156638      4.904486      6.507227
  H      -1.532994      4.393615      6.000269
  H      -1.963210      4.409307      7.724388
  H      -3.665525      2.577372      7.314043
  H      -3.247048      2.568250      5.595245
  H      -1.335088      1.867025      7.902080
  H      -0.888961      1.890046      6.179669
  H      -4.065143     -2.836997      5.930848
  H      -0.279156     -2.778736      6.348090
  H      -1.362205     -2.918739      4.944700
  H      -3.230602     -3.611696      7.913467
  H      -2.876906     -5.332824      8.061668
  H      -0.980036     -3.032402      8.792148
  H      -1.884234     -4.004760      9.941986
  H      -0.257665     -5.667351      9.915389
  H       0.741020     -4.553965      8.986802
  H      -1.087345     -6.763380      7.932029
  H       0.651159     -6.606340      7.715713
  H      -0.513036     -5.946820      5.622064
  H       0.384718     -4.619546      6.312843
  N      -4.878968     -2.768651      5.317117
  H      -5.704696     -2.994343      5.907095
  H      -4.964104     -1.795780      5.008455
  H      -2.916130     -1.592535      6.162792
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.329628501897
  N      -3.165941     -3.488137      2.273397
  C      -2.241562     -4.339833      1.508720
  C      -1.809051     -5.539131      2.332104
  N      -2.969086     -6.090343      3.074369
  C      -4.001611     -6.711151      2.211622
  C      -5.321548     -6.720453      2.957829
  N      -5.593504     -5.383014      3.520757
  Mo     -3.958502     -4.311438      3.917109
  N      -2.786300     -4.869101      5.463903
  C      -2.973597     -6.334056      5.532126
  C      -2.552023     -6.978780      4.205205
  H      -4.028011     -6.583444      5.739066
  H      -2.394013     -6.779943      6.353161
  H      -3.007326     -7.971548      4.081561
  H      -1.462469     -7.104285      4.159235
  H      -6.093844     -7.019665      2.236168
  H      -5.311856     -7.496069      3.748209
  H      -4.098323     -6.094599      1.309023
  H      -3.701944     -7.729017      1.910872
  H      -1.331463     -3.788788      1.223214
  H      -2.714643     -4.668781      0.563376
  H      -1.082996     -5.223986      3.093715
  H      -1.337675     -6.310703      1.698905
  C       0.618120      1.016107      1.577703
  C      -0.426350      2.066931      1.948258
  C      -0.952330      1.926675      3.367061
  O      -1.574437      0.628873      3.583034
  C      -2.854842      0.511266      3.141341
  O      -3.534896      1.422871      2.694013
  N      -3.280136     -0.790925      3.300751
  C      -4.305177     -1.324554      2.416547
  C      -3.742732     -2.375322      1.444376
  C      -4.900383     -2.916676      0.552650
  C      -4.966882     -2.292488     -0.849117
  C      -4.664279     -0.795230     -0.815609
  C      -3.244893     -0.528763     -0.258752
  C      -2.679180     -1.714550      0.544649
  C     -10.775959     -1.298553     10.121221
  C     -10.652594     -2.514428      9.203230
  C      -9.270491     -2.594956      8.587879
  O      -9.227385     -3.783291      7.746374
  C      -8.091345     -3.959147      7.039977
  O      -7.110755     -3.207923      7.105460
  N      -8.175674     -5.053273      6.238452
  C      -7.030647     -5.528990      5.488089
  C      -7.002146     -5.139358      3.982968
  C      -8.036080     -6.001636      3.230526
  C      -8.233176     -5.522579      1.791008
  C      -8.874610     -4.115278      1.761559
  C      -8.750241     -3.415926      3.121695
  C      -7.380336     -3.640913      3.762889
  C      -2.401771      4.217874      6.778083
  C      -2.897512      2.780591      6.626131
  C      -1.801155      1.787729      6.953805
  O      -2.331420      0.449314      6.762204
  C      -1.408989     -0.542357      6.673930
  O      -0.200851     -0.390669      6.706088
  N      -2.081542     -1.767121      6.611213
  C      -1.337676     -2.887387      6.023126
  C      -1.774084     -4.324285      6.432478
  C      -2.360145     -4.340908      7.858889
  C      -1.302308     -4.006962      8.915096
  C      -0.110883     -4.998940      8.889277
  C      -0.178004     -5.952638      7.690871
  C      -0.467369     -5.202234      6.388673
  H       1.487675      1.066491      2.250351
  H       0.978437      1.163007      0.550126
  H       0.203212     -0.000399      1.644201
  H      -1.274606      2.038461      1.246872
  H       0.008546      3.077039      1.868285
  H      -1.681024      2.713233      3.604732
  H      -0.130869      1.950823      4.096501
  H      -2.524594     -1.448694      3.495086
  H      -4.757706     -0.488879      1.871261
  H      -5.113706     -1.797409      2.992905
  H      -4.796028     -4.008166      0.462528
  H      -5.851256     -2.752004      1.085448
  H      -5.958116     -2.486067     -1.285679
  H      -4.235636     -2.790818     -1.507266
  H      -4.759121     -0.364827     -1.822788
  H      -5.420618     -0.285176     -0.196866
  H      -3.249936      0.379374      0.360189
  H      -2.549046     -0.331615     -1.087921
  H      -2.292559     -2.463591     -0.159273
  H      -1.820583     -1.382671      1.148614
  H     -10.606698     -0.361405      9.570222
  H     -10.044384     -1.342563     10.941723
  H     -11.777533     -1.247340     10.568174
  H     -11.403051     -2.463837      8.398748
  H     -10.849381     -3.438607      9.769003
  H      -8.489704     -2.681551      9.358825
  H      -9.046903     -1.713466      7.968944
  H      -9.012937     -5.621578      6.315428
  H      -6.987725     -6.626489      5.571629
  H      -6.134617     -5.130110      5.982123
  H      -7.769493     -7.065991      3.281864
  H      -8.989832     -5.915406      3.775674
  H      -8.845878     -6.241498      1.228825
  H      -7.251953     -5.494015      1.290345
  H      -8.388984     -3.503889      0.985132
  H      -9.936136     -4.184530      1.481592
  H      -9.535924     -3.772289      3.806693
  H      -8.920188     -2.334498      3.009401
  H      -7.346637     -3.093836      4.710987
  H      -6.608643     -3.203380      3.113888
  H      -3.196457      4.934163      6.530357
  H      -1.549750      4.418753      6.110997
  H      -2.075112      4.423212      7.808459
  H      -3.760755      2.601805      7.286428
  H      -3.240861      2.606531      5.593457
  H      -1.462343      1.880822      7.997847
  H      -0.925552      1.919175      6.303840
  H      -4.086081     -2.832265      5.925704
  H      -0.299564     -2.719216      6.324692
  H      -1.373036     -2.858402      4.917780
  H      -3.195176     -3.627212      7.920481
  H      -2.786716     -5.337378      8.052785
  H      -0.945450     -2.980987      8.742153
  H      -1.774697     -3.999481      9.907780
  H      -0.081286     -5.587586      9.817767
  H       0.836758     -4.439617      8.849593
  H      -0.950961     -6.718333      7.873604
  H       0.770788     -6.501322      7.590504
  H      -0.514108     -5.902469      5.544820
  H       0.393664     -4.551732      6.173784
  N      -4.890629     -2.772815      5.301688
  H      -5.723211     -2.999164      5.880603
  H      -4.974630     -1.799645      4.993117
  H      -2.967230     -1.577889      6.158763
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.331056929834
  N      -3.160434     -3.504590      2.252922
  C      -2.253097     -4.376359      1.491186
  C      -1.833433     -5.572633      2.324443
  N      -2.998995     -6.112183      3.070925
  C      -4.030821     -6.740018      2.215422
  C      -5.353159     -6.728414      2.956198
  N      -5.614587     -5.381553      3.501449
  Mo     -3.972317     -4.316041      3.889565
  N      -2.798310     -4.851699      5.439767
  C      -2.988986     -6.313609      5.533255
  C      -2.582012     -6.983913      4.214218
  H      -4.042530     -6.555749      5.752663
  H      -2.402604     -6.748029      6.355975
  H      -3.046132     -7.974972      4.111990
  H      -1.494027     -7.120528      4.162851
  H      -6.125594     -7.027801      2.235060
  H      -5.353398     -7.494593      3.755991
  H      -4.120765     -6.140239      1.300811
  H      -3.737232     -7.764642      1.931313
  H      -1.336519     -3.840657      1.195975
  H      -2.735451     -4.706063      0.550946
  H      -1.106315     -5.256315      3.084052
  H      -1.367251     -6.352368      1.697259
  C       0.647024      0.992817      1.680869
  C      -0.377042      2.049169      2.091648
  C      -0.921636      1.856748      3.498084
  O      -1.562234      0.560105      3.650686
  C      -2.833341      0.470141      3.178655
  O      -3.497385      1.402309      2.749685
  N      -3.272870     -0.831505      3.293756
  C      -4.291806     -1.338919      2.387632
  C      -3.730929     -2.395445      1.418132
  C      -4.891503     -2.929402      0.526219
  C      -4.932683     -2.313600     -0.879421
  C      -4.618019     -0.817791     -0.853526
  C      -3.202758     -0.555269     -0.282352
  C      -2.654324     -1.746827      0.523684
  C     -10.731407     -1.351712     10.215362
  C     -10.628013     -2.545365      9.266251
  C      -9.256480     -2.615132      8.626527
  O      -9.231384     -3.780856      7.753235
  C      -8.097022     -3.956256      7.043848
  O      -7.098651     -3.232879      7.142222
  N      -8.189504     -5.042048      6.231274
  C      -7.048086     -5.521982      5.477748
  C      -7.021582     -5.132718      3.970159
  C      -8.059457     -5.994699      3.222455
  C      -8.258883     -5.524176      1.780680
  C      -8.889657     -4.112069      1.742092
  C      -8.765562     -3.408442      3.099144
  C      -7.397671     -3.634147      3.744336
  C      -2.418526      4.249173      6.735443
  C      -2.923676      2.812984      6.599752
  C      -1.834925      1.819199      6.947035
  O      -2.366140      0.480631      6.756974
  C      -1.447011     -0.514338      6.673044
  O      -0.238047     -0.367747      6.724343
  N      -2.113217     -1.735514      6.571260
  C      -1.359130     -2.849252      5.982814
  C      -1.785011     -4.289383      6.394479
  C      -2.358755     -4.301576      7.826273
  C      -1.296834     -3.943684      8.871522
  C      -0.086500     -4.911939      8.838688
  C      -0.156359     -5.883975      7.655712
  C      -0.472476     -5.160026      6.345547
  H       1.508419      0.985675      2.365508
  H       1.024397      1.183785      0.666771
  H       0.203689     -0.013657      1.687333
  H      -1.218560      2.070070      1.381649
  H       0.080152      3.051983      2.059892
  H      -1.643725      2.642741      3.756586
  H      -0.111151      1.840989      4.239645
  H      -2.530642     -1.503859      3.489367
  H      -4.715423     -0.490168      1.839631
  H      -5.118410     -1.801325      2.948813
  H      -4.803189     -4.023181      0.445792
  H      -5.843957     -2.748124      1.050996
  H      -5.919163     -2.498726     -1.330470
  H      -4.198719     -2.825178     -1.523969
  H      -4.704031     -0.394869     -1.864414
  H      -5.375578     -0.301218     -0.242015
  H      -3.207926      0.350897      0.338901
  H      -2.495448     -0.360285     -1.102296
  H      -2.268602     -2.499658     -0.177000
  H      -1.798453     -1.422713      1.136009
  H     -10.567166     -0.402182      9.684488
  H      -9.986992     -1.418581     11.022607
  H     -11.725479     -1.307521     10.679411
  H     -11.391490     -2.472445      8.475902
  H     -10.818514     -3.482546      9.812374
  H      -8.463044     -2.722975      9.381387
  H      -9.040239     -1.719212      8.025510
  H      -9.029794     -5.606091      6.307020
  H      -7.006590     -6.619165      5.561397
  H      -6.148873     -5.123146      5.965977
  H      -7.797083     -7.059924      3.277761
  H      -9.011226     -5.902591      3.770091
  H      -8.879575     -6.243200      1.227375
  H      -7.280229     -5.506999      1.274585
  H      -8.395492     -3.506993      0.966061
  H      -9.950344     -4.173767      1.457516
  H      -9.553295     -3.760714      3.784023
  H      -8.932796     -2.327029      2.982547
  H      -7.368343     -3.084564      4.690849
  H      -6.623332     -3.197783      3.097261
  H      -3.207599      4.968206      6.478036
  H      -1.565345      4.434753      6.065725
  H      -2.089796      4.464402      7.763046
  H      -3.792565      2.649742      7.256372
  H      -3.258792      2.627255      5.566648
  H      -1.508081      1.915859      7.994777
  H      -0.950213      1.945758      6.308031
  H      -4.103210     -2.810943      5.904757
  H      -0.323994     -2.677850      6.292538
  H      -1.379395     -2.809771      4.877800
  H      -3.202407     -3.598326      7.889809
  H      -2.769560     -5.301481      8.034994
  H      -0.962388     -2.911322      8.692650
  H      -1.760472     -3.943068      9.868379
  H      -0.028591     -5.487014      9.774323
  H       0.848467     -4.334219      8.773405
  H      -0.916143     -6.657641      7.860064
  H       0.798221     -6.422026      7.551795
  H      -0.531406     -5.880173      5.519829
  H       0.380048     -4.509322      6.099029
  N      -4.894904     -2.758859      5.265755
  H      -5.736910     -2.977076      5.832885
  H      -4.971736     -1.788371      4.946254
  H      -3.010935     -1.561412      6.131285
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.332319785021
  N      -3.153888     -3.516273      2.245580
  C      -2.262099     -4.397451      1.475709
  C      -1.845325     -5.595997      2.305607
  N      -3.009148     -6.129536      3.061965
  C      -4.042920     -6.764130      2.215036
  C      -5.363227     -6.745719      2.959054
  N      -5.618869     -5.394536      3.498238
  Mo     -3.974606     -4.326270      3.877222
  N      -2.787735     -4.850863      5.418360
  C      -2.970435     -6.312914      5.525450
  C      -2.581411     -6.994251      4.206589
  H      -4.019151     -6.558264      5.763913
  H      -2.369099     -6.738505      6.341821
  H      -3.049065     -7.984966      4.118088
  H      -1.494537     -7.135003      4.144037
  H      -6.138395     -7.045914      2.241235
  H      -5.363651     -7.508755      3.761933
  H      -4.136200     -6.173467      1.294641
  H      -3.750137     -7.790860      1.937024
  H      -1.342935     -3.870470      1.172458
  H      -2.754831     -4.721407      0.538936
  H      -1.110212     -5.283349      3.058447
  H      -1.389231     -6.379309      1.675390
  C       0.646732      0.973940      1.677832
  C      -0.374499      2.034206      2.086981
  C      -0.929174      1.842423      3.490561
  O      -1.571821      0.546579      3.643972
  C      -2.846906      0.455332      3.182011
  O      -3.511334      1.382359      2.742933
  N      -3.276544     -0.850819      3.284696
  C      -4.295767     -1.355493      2.377028
  C      -3.733252     -2.414596      1.409311
  C      -4.898043     -2.953094      0.525222
  C      -4.937377     -2.343439     -0.883047
  C      -4.630384     -0.845565     -0.859057
  C      -3.215637     -0.573736     -0.294268
  C      -2.662202     -1.767516      0.505999
  C     -10.726934     -1.262504     10.128270
  C     -10.613791     -2.490322      9.224857
  C      -9.254285     -2.552678      8.559821
  O      -9.218226     -3.749852      7.730865
  C      -8.084129     -3.938797      7.024275
  O      -7.102254     -3.188596      7.070953
  N      -8.171026     -5.050871      6.247020
  C      -7.035070     -5.533684      5.490022
  C      -7.021488     -5.145783      3.980807
  C      -8.067491     -6.005337      3.241359
  C      -8.273456     -5.539348      1.799604
  C      -8.896933     -4.123879      1.759714
  C      -8.767507     -3.419889      3.115662
  C      -7.397170     -3.647159      3.755326
  C      -2.447219      4.242706      6.904180
  C      -2.941019      2.807947      6.717112
  C      -1.859767      1.810074      7.076313
  O      -2.379815      0.476312      6.830950
  C      -1.459341     -0.513921      6.718885
  O      -0.250153     -0.372927      6.797368
  N      -2.118622     -1.729920      6.563005
  C      -1.361059     -2.829561      5.954544
  C      -1.772484     -4.276137      6.361025
  C      -2.332207     -4.293200      7.798982
  C      -1.267225     -3.917191      8.835585
  C      -0.039796     -4.862359      8.790434
  C      -0.114694     -5.845473      7.617334
  C      -0.452451     -5.137556      6.304315
  H       1.502710      0.955572      2.369008
  H       1.032854      1.170065      0.668036
  H       0.195477     -0.028679      1.672703
  H      -1.211951      2.059033      1.372710
  H       0.086468      3.035307      2.057652
  H      -1.651705      2.630487      3.741556
  H      -0.125318      1.826872      4.238543
  H      -2.528614     -1.521447      3.465296
  H      -4.707829     -0.503707      1.824993
  H      -5.129938     -1.813575      2.932299
  H      -4.815161     -4.047905      0.452271
  H      -5.849498     -2.764946      1.049974
  H      -5.922351     -2.530116     -1.337127
  H      -4.202409     -2.855771     -1.525890
  H      -4.727972     -0.422124     -1.868393
  H      -5.387182     -0.338101     -0.238798
  H      -3.224324      0.330524      0.329981
  H      -2.511347     -0.371565     -1.114892
  H      -2.284837     -2.520226     -0.199258
  H      -1.800403     -1.448449      1.112499
  H     -10.595542     -0.331481      9.556997
  H      -9.965748     -1.280135     10.922318
  H     -11.712694     -1.222575     10.610148
  H     -11.394919     -2.466585      8.448868
  H     -10.769940     -3.409462      9.811084
  H      -8.442438     -2.611300      9.300175
  H      -9.072883     -1.676280      7.919224
  H      -9.013197     -5.611133      6.329503
  H      -6.992225     -6.630537      5.574279
  H      -6.131709     -5.132317      5.968321
  H      -7.811037     -7.071786      3.298377
  H      -9.015875     -5.906177      3.793809
  H      -8.901391     -6.257913      1.253796
  H      -7.298023     -5.527818      1.286946
  H      -8.400079     -3.521527      0.983233
  H      -9.958125     -4.179599      1.475885
  H      -9.553328     -3.770893      3.803479
  H      -8.933554     -2.338275      2.999069
  H      -7.363302     -3.096040      4.701217
  H      -6.625970     -3.211762      3.103310
  H      -3.231732      4.965062      6.642322
  H      -1.576326      4.447479      6.263445
  H      -2.148108      4.432620      7.945656
  H      -3.830848      2.626333      7.339781
  H      -3.241077      2.645102      5.669682
  H      -1.571434      1.879266      8.137467
  H      -0.953253      1.956919      6.473209
  H      -4.101344     -2.811544      5.912961
  H      -0.325771     -2.656896      6.263717
  H      -1.375913     -2.772593      4.848879
  H      -3.184860     -3.601969      7.869876
  H      -2.725853     -5.298273      8.015133
  H      -0.953935     -2.878385      8.656302
  H      -1.723101     -3.928130      9.836030
  H       0.047049     -5.427435      9.729904
  H       0.881780     -4.267028      8.699905
  H      -0.866483     -6.622593      7.835324
  H       0.842574     -6.377875      7.507609
  H      -0.517416     -5.870737      5.490608
  H       0.390740     -4.482851      6.036443
  N      -4.883670     -2.759385      5.261416
  H      -5.729880     -2.976497      5.820814
  H      -4.956793     -1.790185      4.935980
  H      -3.027474     -1.566043      6.144107
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.333296003877
  N      -3.165029     -3.544068      2.230481
  C      -2.285187     -4.440657      1.464166
  C      -1.871551     -5.632098      2.305559
  N      -3.035753     -6.150809      3.071880
  C      -4.072360     -6.793755      2.235420
  C      -5.390863     -6.762278      2.982484
  N      -5.641040     -5.402077      3.500783
  Mo     -3.992006     -4.335557      3.866252
  N      -2.793422     -4.835719      5.403047
  C      -2.978603     -6.295190      5.537842
  C      -2.608654     -7.002254      4.226733
  H      -4.024952     -6.532932      5.794972
  H      -2.368721     -6.708677      6.354092
  H      -3.089633     -7.988159      4.158919
  H      -1.524117     -7.158115      4.157744
  H      -6.168748     -7.072261      2.271457
  H      -5.390082     -7.513010      3.796802
  H      -4.166405     -6.214307      1.307704
  H      -3.782276     -7.824292      1.969183
  H      -1.364074     -3.924220      1.148885
  H      -2.786609     -4.771216      0.534371
  H      -1.132071     -5.314477      3.052001
  H      -1.422118     -6.425426      1.683309
  C       0.681639      0.943154      1.755894
  C      -0.331877      2.009551      2.168397
  C      -0.919178      1.795051      3.554909
  O      -1.571005      0.500163      3.671548
  C      -2.833597      0.420945      3.173893
  O      -3.487818      1.359055      2.743823
  N      -3.279538     -0.880144      3.269335
  C      -4.296618     -1.373340      2.352511
  C      -3.731790     -2.437896      1.391007
  C      -4.888656     -2.967075      0.489899
  C      -4.906410     -2.355839     -0.918661
  C      -4.590650     -0.859993     -0.888519
  C      -3.183392     -0.595855     -0.304384
  C      -2.646754     -1.793607      0.502576
  C     -10.715855     -1.251205     10.156851
  C     -10.610517     -2.473609      9.245072
  C      -9.253526     -2.537054      8.575396
  O      -9.225193     -3.728954      7.738582
  C      -8.090116     -3.924074      7.035545
  O      -7.103649     -3.180463      7.085826
  N      -8.183480     -5.033396      6.254875
  C      -7.051785     -5.522845      5.496293
  C      -7.040071     -5.142484      3.985024
  C      -8.092185     -5.998412      3.250449
  C      -8.285577     -5.545419      1.802801
  C      -8.887717     -4.121027      1.743697
  C      -8.767554     -3.409214      3.096364
  C      -7.405364     -3.642702      3.751198
  C      -2.513744      4.251691      6.957054
  C      -2.991062      2.814970      6.744111
  C      -1.912724      1.820189      7.121652
  O      -2.418441      0.487810      6.844118
  C      -1.490624     -0.492565      6.716704
  O      -0.283213     -0.349354      6.821825
  N      -2.139423     -1.706580      6.525285
  C      -1.375465     -2.797217      5.915776
  C      -1.766706     -4.249602      6.323770
  C      -2.292783     -4.277666      7.775280
  C      -1.212883     -3.890828      8.793055
  C       0.038251     -4.801900      8.704422
  C      -0.053918     -5.791885      7.538828
  C      -0.438622     -5.096914      6.231967
  H       1.519885      0.891107      2.466863
  H       1.095390      1.159975      0.761353
  H       0.214052     -0.051222      1.712542
  H      -1.153723      2.063187      1.437856
  H       0.144067      3.004003      2.171977
  H      -1.643100      2.583158      3.802653
  H      -0.133698      1.760726      4.321189
  H      -2.542455     -1.560241      3.459621
  H      -4.691241     -0.516472      1.795742
  H      -5.143450     -1.819715      2.897767
  H      -4.812404     -4.062253      0.415782
  H      -5.845728     -2.773121      1.001876
  H      -5.887188     -2.533735     -1.385339
  H      -4.168282     -2.872565     -1.554339
  H      -4.673097     -0.433835     -1.898021
  H      -5.353996     -0.350690     -0.277624
  H      -3.197418      0.308308      0.320805
  H      -2.467151     -0.395155     -1.114888
  H      -2.265522     -2.547589     -0.198943
  H      -1.790522     -1.481198      1.120527
  H     -10.581550     -0.317154      9.591187
  H      -9.952880     -1.277455     10.948944
  H     -11.700294     -1.209897     10.641362
  H     -11.394145     -2.441586      8.471912
  H     -10.768528     -3.395939      9.825816
  H      -8.439259     -2.604125      9.312509
  H      -9.070602     -1.657065      7.940185
  H      -9.030967     -5.586085      6.332631
  H      -7.015143     -6.619477      5.584544
  H      -6.143768     -5.124836      5.969353
  H      -7.847876     -7.067117      3.319612
  H      -9.041909     -5.882599      3.797289
  H      -8.921386     -6.261382      1.262789
  H      -7.307629     -5.552833      1.294965
  H      -8.370449     -3.531247      0.970842
  H      -9.945270     -4.162668      1.444164
  H      -9.563268     -3.749721      3.778095
  H      -8.923780     -2.327076      2.971227
  H      -7.377748     -3.087656      4.694896
  H      -6.625705     -3.214412      3.104746
  H      -3.298314      4.970193      6.685057
  H      -1.630417      4.469912      6.338031
  H      -2.239855      4.433126      8.006962
  H      -3.895539      2.621075      7.341606
  H      -3.263492      2.658787      5.688084
  H      -1.656254      1.877922      8.191564
  H      -0.991047      1.979578      6.545537
  H      -4.115778     -2.800493      5.905681
  H      -0.342091     -2.615654      6.227664
  H      -1.382760     -2.733320      4.809885
  H      -3.153176     -3.598615      7.867065
  H      -2.668506     -5.288255      7.996626
  H      -0.930983     -2.841433      8.626189
  H      -1.646461     -3.931730      9.802659
  H       0.178473     -5.358828      9.642143
  H       0.938143     -4.181226      8.573720
  H      -0.789472     -6.577810      7.778506
  H       0.907332     -6.311647      7.405275
  H      -0.520859     -5.839640      5.428164
  H       0.387605     -4.434862      5.931173
  N      -4.885091     -2.753201      5.237380
  H      -5.738642     -2.962797      5.788796
  H      -4.952127     -1.787905      4.899656
  H      -3.056450     -1.552947      6.125241
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.334130526512
  N      -3.171002     -3.556494      2.228898
  C      -2.299636     -4.459013      1.459768
  C      -1.888028     -5.650089      2.302963
  N      -3.051743     -6.159202      3.075018
  C      -4.090445     -6.806111      2.243624
  C      -5.406447     -6.771122      2.995202
  N      -5.655881     -5.406338      3.499231
  Mo     -4.005095     -4.341439      3.863174
  N      -2.796182     -4.828068      5.392528
  C      -2.980212     -6.286795      5.541906
  C      -2.626774     -7.006960      4.233209
  H      -4.023189     -6.521414      5.816519
  H      -2.361433     -6.693887      6.354455
  H      -3.120205     -7.987154      4.175951
  H      -1.544536     -7.176126      4.158792
  H      -6.186690     -7.090541      2.290506
  H      -5.400748     -7.513783      3.816766
  H      -4.187430     -6.228856      1.314580
  H      -3.800008     -7.837216      1.980728
  H      -1.377474     -3.948145      1.139036
  H      -2.807547     -4.789128      0.533431
  H      -1.143819     -5.333453      3.045314
  H      -1.445312     -6.448778      1.683097
  C       0.685012      0.879331      1.814752
  C      -0.312291      1.962235      2.223036
  C      -0.906362      1.758416      3.607231
  O      -1.572164      0.470819      3.724759
  C      -2.827966      0.402456      3.208083
  O      -3.457765      1.341261      2.745043
  N      -3.283360     -0.896330      3.288001
  C      -4.293123     -1.376048      2.355744
  C      -3.727698     -2.440745      1.394311
  C      -4.880997     -2.960094      0.481918
  C      -4.888998     -2.348869     -0.927171
  C      -4.567441     -0.854618     -0.891831
  C      -3.164408     -0.596378     -0.297464
  C      -2.636134     -1.794454      0.515013
  C     -10.688064     -1.240233     10.182060
  C     -10.594772     -2.455885      9.259865
  C      -9.244945     -2.517673      8.575950
  O      -9.228899     -3.703175      7.729753
  C      -8.097534     -3.902626      7.022066
  O      -7.103105     -3.170108      7.076834
  N      -8.195069     -5.016893      6.249153
  C      -7.065998     -5.514270      5.492938
  C      -7.052511     -5.140928      3.981144
  C      -8.103334     -5.998758      3.247626
  C      -8.287794     -5.553858      1.795856
  C      -8.880020     -4.125540      1.723509
  C      -8.772029     -3.408366      3.074493
  C      -7.415707     -3.641590      3.741660
  C      -2.578076      4.251256      6.957406
  C      -3.032832      2.809350      6.733019
  C      -1.954649      1.823179      7.135955
  O      -2.446407      0.487928      6.849134
  C      -1.510782     -0.484666      6.727200
  O      -0.305089     -0.333873      6.843098
  N      -2.148913     -1.695932      6.500038
  C      -1.382661     -2.781121      5.894299
  C      -1.761539     -4.237034      6.300212
  C      -2.266156     -4.270208      7.759733
  C      -1.180199     -3.873309      8.767273
  C       0.093077     -4.750382      8.645790
  C      -0.007930     -5.752224      7.491852
  C      -0.427985     -5.074414      6.186137
  H       1.520134      0.814707      2.528529
  H       1.104847      1.088463      0.821126
  H       0.203003     -0.108502      1.772850
  H      -1.131843      2.028108      1.490815
  H       0.178870      2.949221      2.228580
  H      -1.622990      2.554870      3.850192
  H      -0.124639      1.715358      4.377066
  H      -2.551230     -1.581278      3.478535
  H      -4.673525     -0.512808      1.798729
  H      -5.152414     -1.813072      2.887410
  H      -4.812552     -4.055637      0.407142
  H      -5.840386     -2.757891      0.986237
  H      -5.868910     -2.521078     -1.397751
  H      -4.150882     -2.867645     -1.561236
  H      -4.640138     -0.424228     -1.900452
  H      -5.335497     -0.344412     -0.287290
  H      -3.181558      0.309406      0.326148
  H      -2.442677     -0.398220     -1.103680
  H      -2.253313     -2.548903     -0.185072
  H      -1.782154     -1.485445      1.137881
  H     -10.556273     -0.302307      9.622207
  H      -9.917756     -1.274671     10.966714
  H     -11.667775     -1.199857     10.676166
  H     -11.386246     -2.416013      8.495102
  H     -10.749461     -3.382185      9.835206
  H      -8.423260     -2.593588      9.304105
  H      -9.065670     -1.632738      7.946754
  H      -9.044643     -5.565913      6.329333
  H      -7.037584     -6.611047      5.584876
  H      -6.154964     -5.122152      5.965301
  H      -7.860740     -7.067590      3.324332
  H      -9.055580     -5.878322      3.788920
  H      -8.925616     -6.269605      1.258201
  H      -7.307323     -5.569684      1.293336
  H      -8.349163     -3.542121      0.954999
  H      -9.933900     -4.161138      1.410374
  H      -9.574627     -3.744704      3.750129
  H      -8.924964     -2.326406      2.943808
  H      -7.395104     -3.083980      4.684081
  H      -6.631629     -3.215922      3.099106
  H      -3.365841      4.959935      6.669309
  H      -1.683895      4.481870      6.358724
  H      -2.330711      4.434777      8.013573
  H      -3.949218      2.604724      7.308830
  H      -3.280118      2.649418      5.671278
  H      -1.724734      1.885364      8.211475
  H      -1.022076      1.987135      6.578643
  H      -4.126967     -2.800369      5.914277
  H      -0.351200     -2.595268      6.212345
  H      -1.379413     -2.712095      4.788937
  H      -3.132122     -3.599630      7.862199
  H      -2.630570     -5.283993      7.983993
  H      -0.926508     -2.814482      8.616816
  H      -1.600100     -3.943878      9.781055
  H       0.279732     -5.293292      9.583391
  H       0.971112     -4.106792      8.479540
  H      -0.730330     -6.544205      7.750216
  H       0.957164     -6.260782      7.343928
  H      -0.521462     -5.828157      5.393612
  H       0.384585     -4.408309      5.858152
  N      -4.881733     -2.754237      5.228814
  H      -5.741389     -2.959807      5.772992
  H      -4.944062     -1.791696      4.883374
  H      -3.073921     -1.548339      6.120807
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.334886758787
  N      -3.169186     -3.579249      2.228412
  C      -2.306758     -4.483677      1.451636
  C      -1.895776     -5.677994      2.290907
  N      -3.056553     -6.176462      3.072317
  C      -4.100865     -6.826869      2.247531
  C      -5.412994     -6.789240      3.006475
  N      -5.660948     -5.421228      3.501112
  Mo     -4.008606     -4.357191      3.864075
  N      -2.789466     -4.840528      5.383974
  C      -2.967558     -6.300866      5.539293
  C      -2.628880     -7.024826      4.228961
  H      -4.005248     -6.538018      5.832239
  H      -2.337345     -6.703798      6.344905
  H      -3.129497     -8.001330      4.176494
  H      -1.548223     -7.200701      4.147737
  H      -6.196345     -7.115598      2.308504
  H      -5.402389     -7.527129      3.832317
  H      -4.203683     -6.250179      1.318719
  H      -3.810038     -7.858215      1.986516
  H      -1.384494     -3.976147      1.126509
  H      -2.822148     -4.809551      0.527979
  H      -1.142478     -5.366429      3.026356
  H      -1.464376     -6.481387      1.669399
  C       0.665941      0.954833      1.817063
  C      -0.341824      2.015252      2.256271
  C      -0.924562      1.771865      3.638415
  O      -1.570272      0.471044      3.731067
  C      -2.821100      0.393562      3.203610
  O      -3.466399      1.333694      2.765524
  N      -3.269426     -0.908197      3.281993
  C      -4.281731     -1.388506      2.353571
  C      -3.725174     -2.460551      1.396334
  C      -4.886860     -2.977583      0.492638
  C      -4.900564     -2.381979     -0.923026
  C      -4.573979     -0.888574     -0.897545
  C      -3.166138     -0.632005     -0.315565
  C      -2.637311     -1.822689      0.505745
  C     -10.675317     -1.173263     10.142787
  C     -10.587506     -2.395939      9.229294
  C      -9.239840     -2.466867      8.542189
  O      -9.230669     -3.657996      7.703852
  C      -8.095365     -3.876758      7.008288
  O      -7.095825     -3.150772      7.059150
  N      -8.197056     -4.998908      6.247916
  C      -7.071999     -5.507722      5.493725
  C      -7.055002     -5.143935      3.980869
  C      -8.112572     -5.997241      3.251760
  C      -8.295103     -5.556315      1.798125
  C      -8.874202     -4.122716      1.720606
  C      -8.762285     -3.401672      3.069394
  C      -7.406829     -3.642785      3.735726
  C      -2.618955      4.222774      7.040417
  C      -3.049210      2.779310      6.784432
  C      -1.961238      1.797219      7.174483
  O      -2.441376      0.463010      6.864491
  C      -1.499773     -0.503149      6.737693
  O      -0.296012     -0.349838      6.868638
  N      -2.132434     -1.708665      6.477082
  C      -1.371293     -2.795164      5.877076
  C      -1.748928     -4.249580      6.284985
  C      -2.245976     -4.274114      7.746961
  C      -1.162257     -3.861269      8.749951
  C       0.130160     -4.708046      8.613959
  C       0.025636     -5.735578      7.484064
  C      -0.415795     -5.087926      6.168752
  H       1.505281      0.883254      2.525489
  H       1.078176      1.192936      0.826874
  H       0.197626     -0.038601      1.755453
  H      -1.167158      2.088526      1.531343
  H       0.137020      3.007902      2.284029
  H      -1.651933      2.550931      3.904211
  H      -0.137665      1.721249      4.402980
  H      -2.533220     -1.588492      3.471059
  H      -4.656847     -0.526708      1.790066
  H      -5.148084     -1.811579      2.885187
  H      -4.832251     -4.074524      0.430961
  H      -5.842085     -2.754626      0.996660
  H      -5.884972     -2.554493     -1.383833
  H      -4.168464     -2.907731     -1.558395
  H      -4.651572     -0.459359     -1.906570
  H      -5.338072     -0.374069     -0.291171
  H      -3.176666      0.281140      0.297552
  H      -2.449708     -0.446190     -1.129422
  H      -2.264548     -2.584805     -0.191956
  H      -1.775731     -1.513505      1.117729
  H     -10.541715     -0.239940      9.575682
  H      -9.903469     -1.204177     10.926084
  H     -11.653833     -1.126315     10.638650
  H     -11.381074     -2.359465      8.466499
  H     -10.743594     -3.317430      9.811946
  H      -8.416220     -2.541555      9.268329
  H      -9.058954     -1.586084      7.907651
  H      -9.055161     -5.535634      6.319867
  H      -7.054106     -6.604550      5.591944
  H      -6.157628     -5.123237      5.965451
  H      -7.876179     -7.067094      3.332901
  H      -9.064305     -5.869861      3.792432
  H      -8.940451     -6.268191      1.264599
  H      -7.315312     -5.581709      1.294730
  H      -8.336649     -3.546400      0.951391
  H      -9.927664     -4.149551      1.405067
  H      -9.567452     -3.729838      3.745917
  H      -8.907142     -2.319032      2.935219
  H      -7.377486     -3.080373      4.675225
  H      -6.622305     -3.228023      3.086459
  H      -3.417918      4.923823      6.764597
  H      -1.726005      4.482268      6.451900
  H      -2.380328      4.387670      8.101711
  H      -3.965304      2.548707      7.351322
  H      -3.291664      2.635656      5.719126
  H      -1.738826      1.846234      8.252073
  H      -1.028614      1.977690      6.621732
  H      -4.127821     -2.813957      5.927924
  H      -0.339606     -2.610918      6.197663
  H      -1.360837     -2.728896      4.771905
  H      -3.115805     -3.607771      7.846057
  H      -2.604953     -5.288019      7.978641
  H      -0.932027     -2.795580      8.609528
  H      -1.577071     -3.951675      9.764298
  H       0.354618     -5.224183      9.558230
  H       0.988126     -4.047627      8.410905
  H      -0.688499     -6.527050      7.765846
  H       0.993613     -6.238132      7.335348
  H      -0.518242     -5.859673      5.394853
  H       0.390118     -4.427644      5.813301
  N      -4.867580     -2.764016      5.225194
  H      -5.734531     -2.961608      5.762186
  H      -4.921321     -1.804059      4.871853
  H      -3.065046     -1.559202      6.119658
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.335625456417
  N      -3.178198     -3.599357      2.226259
  C      -2.319346     -4.507494      1.450206
  C      -1.910331     -5.700786      2.292174
  N      -3.070374     -6.191202      3.078312
  C      -4.117595     -6.845438      2.257960
  C      -5.428145     -6.801174      3.018979
  N      -5.674129     -5.430096      3.504482
  Mo     -4.019493     -4.367311      3.866302
  N      -2.791762     -4.841445      5.381789
  C      -2.967566     -6.301484      5.547736
  C      -2.643179     -7.035018      4.238595
  H      -4.001593     -6.536071      5.855502
  H      -2.328259     -6.698804      6.349574
  H      -3.153155     -8.006899      4.195145
  H      -1.564596     -7.220784      4.151862
  H      -6.212798     -7.131306      2.324411
  H      -5.417755     -7.534554      3.849041
  H      -4.221186     -6.272706      1.326995
  H      -3.827729     -7.878621      2.003625
  H      -1.396647     -4.002895      1.122553
  H      -2.837945     -4.834556      0.528691
  H      -1.153611     -5.389251      3.024154
  H      -1.483765     -6.508540      1.673019
  C       0.683746      0.943474      1.839673
  C      -0.329558      2.005731      2.260197
  C      -0.930251      1.768753      3.636301
  O      -1.576154      0.466930      3.729778
  C      -2.823249      0.385661      3.194396
  O      -3.464584      1.321524      2.741252
  N      -3.267413     -0.918069      3.271517
  C      -4.277074     -1.398935      2.342524
  C      -3.725328     -2.477287      1.392261
  C      -4.887412     -2.987244      0.485484
  C      -4.890540     -2.396884     -0.932115
  C      -4.558321     -0.904499     -0.905559
  C      -3.150212     -0.656158     -0.318390
  C      -2.630838     -1.848928      0.502977
  C     -10.672137     -1.134028     10.139350
  C     -10.593866     -2.353568      9.220912
  C      -9.241563     -2.440867      8.544560
  O      -9.243080     -3.627473      7.699770
  C      -8.104610     -3.860391      7.014045
  O      -7.093284     -3.152065      7.083154
  N      -8.215731     -4.976149      6.246016
  C      -7.093137     -5.496272      5.493553
  C      -7.068311     -5.142103      3.978084
  C      -8.130495     -5.993715      3.253308
  C      -8.302752     -5.567168      1.794191
  C      -8.864170     -4.127561      1.698883
  C      -8.758211     -3.396358      3.042614
  C      -7.409157     -3.640272      3.720851
  C      -2.671892      4.202746      7.159490
  C      -3.082385      2.765305      6.846960
  C      -1.993792      1.779744      7.227731
  O      -2.459696      0.450221      6.877663
  C      -1.507345     -0.504778      6.730187
  O      -0.306234     -0.344777      6.875484
  N      -2.129950     -1.707820      6.445978
  C      -1.367330     -2.795957      5.856825
  C      -1.738071     -4.249651      6.267584
  C      -2.211261     -4.274334      7.736861
  C      -1.121296     -3.833061      8.720550
  C       0.199104     -4.627400      8.544556
  C       0.086971     -5.687467      7.446581
  C      -0.406778     -5.084364      6.127851
  H       1.512246      0.874133      2.561102
  H       1.111327      1.177481      0.855106
  H       0.216979     -0.050339      1.775186
  H      -1.145131      2.076561      1.524382
  H       0.149695      2.998216      2.290696
  H      -1.662387      2.547161      3.890046
  H      -0.152702      1.723348      4.411165
  H      -2.528333     -1.595109      3.461265
  H      -4.645817     -0.538795      1.771648
  H      -5.150625     -1.810017      2.872437
  H      -4.844290     -4.084975      0.430168
  H      -5.842627     -2.749298      0.982685
  H      -5.873107     -2.569028     -1.396639
  H      -4.154890     -2.925480     -1.561082
  H      -4.627602     -0.473908     -1.914778
  H      -5.322861     -0.385115     -0.303942
  H      -3.156926      0.256627      0.295076
  H      -2.430435     -0.475076     -1.130367
  H      -2.264132     -2.614532     -0.194351
  H      -1.766891     -1.545659      1.114285
  H     -10.520535     -0.200021      9.577931
  H      -9.907333     -1.179480     10.928854
  H     -11.653947     -1.075568     10.627339
  H     -11.380267     -2.302334      8.451520
  H     -10.768298     -3.275323      9.797864
  H      -8.425531     -2.531714      9.277280
  H      -9.042241     -1.559165      7.916832
  H      -9.080212     -5.503501      6.311151
  H      -7.083442     -6.592653      5.599637
  H      -6.176942     -5.117380      5.966750
  H      -7.903169     -7.064307      3.346971
  H      -9.083728     -5.853599      3.788243
  H      -8.955619     -6.276709      1.266810
  H      -7.321810     -5.610564      1.294329
  H      -8.311756     -3.564019      0.930758
  H      -9.914405     -4.144931      1.372218
  H      -9.570339     -3.714733      3.715539
  H      -8.895862     -2.314015      2.898820
  H      -7.382905     -3.072051      4.656674
  H      -6.617575     -3.234800      3.073797
  H      -3.471674      4.904958      6.888832
  H      -1.767905      4.491301      6.602223
  H      -2.460511      4.334494      8.231234
  H      -4.007080      2.506713      7.387373
  H      -3.302992      2.654778      5.772920
  H      -1.789643      1.804192      8.309818
  H      -1.053872      1.980595      6.694554
  H      -4.144764     -2.819456      5.938154
  H      -0.336715     -2.607693      6.179565
  H      -1.352330     -2.736977      4.751228
  H      -3.092471     -3.623992      7.844449
  H      -2.548215     -5.293226      7.979854
  H      -0.933745     -2.757459      8.592438
  H      -1.510908     -3.954621      9.741678
  H       0.488395     -5.107256      9.490411
  H       1.018793     -3.938398      8.285521
  H      -0.599602     -6.487781      7.770592
  H       1.062505     -6.169739      7.282036
  H      -0.532028     -5.880220      5.382772
  H       0.381502     -4.432046      5.721042
  N      -4.867687     -2.768720      5.216721
  H      -5.745861     -2.955176      5.740662
  H      -4.909432     -1.810180      4.857471
  H      -3.069892     -1.557629      6.109059
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336430838694
  N      -3.192011     -3.611613      2.232887
  C      -2.336275     -4.517856      1.452156
  C      -1.923239     -5.711674      2.291276
  N      -3.079359     -6.202741      3.081828
  C      -4.130020     -6.858325      2.266079
  C      -5.435647     -6.815037      3.034199
  N      -5.680746     -5.444558      3.518668
  Mo     -4.025856     -4.378872      3.877279
  N      -2.783500     -4.849957      5.382398
  C      -2.958354     -6.309068      5.553089
  C      -2.647258     -7.045117      4.241588
  H      -3.989399     -6.541415      5.871793
  H      -2.310317     -6.704275      6.350185
  H      -3.161895     -8.014746      4.203687
  H      -1.570149     -7.235596      4.146592
  H      -6.223901     -7.146487      2.344357
  H      -5.420316     -7.547922      3.864893
  H      -4.239212     -6.285174      1.336306
  H      -3.839868     -7.891335      2.011637
  H      -1.415754     -4.011806      1.121113
  H      -2.859830     -4.844375      0.533085
  H      -1.163358     -5.399862      3.019742
  H      -1.498898     -6.518791      1.669604
  C       0.678008      0.951482      1.882653
  C      -0.338145      2.012110      2.299627
  C      -0.950615      1.767929      3.670161
  O      -1.593383      0.463274      3.754644
  C      -2.837589      0.379326      3.215081
  O      -3.479298      1.313078      2.757466
  N      -3.274214     -0.927830      3.282798
  C      -4.283156     -1.408283      2.354740
  C      -3.738028     -2.486569      1.402787
  C      -4.904659     -2.989452      0.497964
  C      -4.896163     -2.409341     -0.923405
  C      -4.558757     -0.917605     -0.904671
  C      -3.151295     -0.671763     -0.310056
  C      -2.638486     -1.863639      0.514395
  C     -10.712465     -1.027149     10.028050
  C     -10.623298     -2.277797      9.153716
  C      -9.270174     -2.377072      8.480203
  O      -9.262270     -3.590817      7.675118
  C      -8.119762     -3.839499      7.001570
  O      -7.114752     -3.119999      7.048931
  N      -8.226133     -4.970719      6.256472
  C      -7.103295     -5.499781      5.508442
  C      -7.075366     -5.154877      3.990172
  C      -8.137404     -6.012995      3.272319
  C      -8.314332     -5.598510      1.810653
  C      -8.874111     -4.158908      1.705642
  C      -8.767153     -3.418261      3.043706
  C      -7.417025     -3.654955      3.722192
  C      -2.683228      4.173131      7.275290
  C      -3.093026      2.746064      6.918944
  C      -2.001933      1.752399      7.268114
  O      -2.464686      0.429641      6.889202
  C      -1.504744     -0.517981      6.721875
  O      -0.304482     -0.348913      6.864043
  N      -2.118309     -1.718010      6.419592
  C      -1.353285     -2.805890      5.836950
  C      -1.712685     -4.260325      6.248916
  C      -2.150041     -4.296742      7.728680
  C      -1.046309     -3.831119      8.686279
  C       0.301909     -4.557383      8.443974
  C       0.180106     -5.646119      7.376132
  C      -0.384945     -5.087191      6.066713
  H       1.498213      0.875703      2.612863
  H       1.117594      1.191347      0.904851
  H       0.210456     -0.040847      1.805254
  H      -1.146814      2.088277      1.556918
  H       0.142554      3.003648      2.339828
  H      -1.688266      2.541532      3.921754
  H      -0.180093      1.723907      4.451992
  H      -2.533101     -1.602190      3.475303
  H      -4.652674     -0.548975      1.783008
  H      -5.158697     -1.813827      2.887504
  H      -4.876838     -4.088192      0.454005
  H      -5.858034     -2.731992      0.988924
  H      -5.876323     -2.584004     -1.391726
  H      -4.156686     -2.943915     -1.542539
  H      -4.618410     -0.493277     -1.917127
  H      -5.324032     -0.389506     -0.312109
  H      -3.155726      0.241847      0.301519
  H      -2.427254     -0.495649     -1.119392
  H      -2.270112     -2.631552     -0.179467
  H      -1.776436     -1.559005      1.127724
  H     -10.570059     -0.112221      9.433779
  H      -9.946653     -1.037266     10.817838
  H     -11.694401     -0.960657     10.514683
  H     -11.410016     -2.261165      8.383080
  H     -10.789440     -3.179969      9.763084
  H      -8.453598     -2.435933      9.215307
  H      -9.078307     -1.515406      7.822791
  H      -9.091763     -5.495885      6.325039
  H      -7.096556     -6.595271      5.623070
  H      -6.187085     -5.121307      5.982024
  H      -7.906934     -7.082246      3.372976
  H      -9.089822     -5.872575      3.808639
  H      -8.971333     -6.310883      1.292162
  H      -7.336018     -5.649161      1.306301
  H      -8.321164     -3.601504      0.933519
  H      -9.924424     -4.177663      1.379597
  H      -9.577537     -3.734043      3.720037
  H      -8.907610     -2.337299      2.892406
  H      -7.391281     -3.080849      4.654382
  H      -6.625850     -3.252934      3.072205
  H      -3.483936      4.882656      7.027151
  H      -1.779676      4.481029      6.728011
  H      -2.471928      4.271813      8.350704
  H      -4.015557      2.468689      7.453636
  H      -3.315138      2.669092      5.842302
  H      -1.792233      1.751032      8.349658
  H      -1.064538      1.969708      6.737170
  H      -4.158002     -2.835816      5.964369
  H      -0.322596     -2.611389      6.155795
  H      -1.342605     -2.754109      4.730755
  H      -3.042781     -3.665968      7.858032
  H      -2.459867     -5.322632      7.978822
  H      -0.911212     -2.745176      8.583928
  H      -1.393937     -3.999392      9.716008
  H       0.674627     -4.997974      9.379909
  H       1.065261     -3.832305      8.119923
  H      -0.463849     -6.461863      7.748300
  H       1.164176     -6.098254      7.180406
  H      -0.538563     -5.905108      5.352393
  H       0.375653     -4.441543      5.599842
  N      -4.866883     -2.783214      5.228502
  H      -5.755107     -2.959321      5.738963
  H      -4.896698     -1.823462      4.869895
  H      -3.067298     -1.567438      6.108269
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337098415926
  N      -3.192270     -3.622598      2.237638
  C      -2.338572     -4.533384      1.460280
  C      -1.928363     -5.725600      2.301802
  N      -3.086048     -6.215206      3.089703
  C      -4.135769     -6.869622      2.274112
  C      -5.440321     -6.824419      3.042448
  N      -5.682876     -5.453504      3.523596
  Mo     -4.027888     -4.386327      3.882910
  N      -2.781655     -4.857651      5.385799
  C      -2.963614     -6.313949      5.561850
  C      -2.657826     -7.055533      4.251984
  H      -3.995721     -6.539653      5.881140
  H      -2.315287     -6.708903      6.359634
  H      -3.177758     -8.022659      4.217548
  H      -1.582020     -7.252853      4.155972
  H      -6.229842     -7.155610      2.353784
  H      -5.425244     -7.555415      3.874978
  H      -4.244250     -6.297276      1.343761
  H      -3.846681     -7.903208      2.020648
  H      -1.416638     -4.030548      1.128971
  H      -2.862893     -4.860558      0.541745
  H      -1.169936     -5.412607      3.031049
  H      -1.502808     -6.533223      1.681421
  C       0.669339      0.987914      1.879650
  C      -0.359370      2.037493      2.294290
  C      -0.974669      1.783414      3.661929
  O      -1.605865      0.473033      3.736836
  C      -2.848463      0.378908      3.197577
  O      -3.500369      1.307140      2.742891
  N      -3.274128     -0.931693      3.267806
  C      -4.284612     -1.421300      2.347852
  C      -3.741802     -2.503219      1.401027
  C      -4.912509     -3.007209      0.501652
  C      -4.891231     -2.442498     -0.925493
  C      -4.562967     -0.948616     -0.918948
  C      -3.160365     -0.690360     -0.315285
  C      -2.643829     -1.881119      0.508751
  C     -10.715689     -0.971305      9.983003
  C     -10.631361     -2.229714      9.119559
  C      -9.283686     -2.331726      8.435393
  O      -9.279099     -3.551863      7.640308
  C      -8.138190     -3.806139      6.965735
  O      -7.128719     -3.092829      7.015474
  N      -8.239482     -4.952816      6.244866
  C      -7.114018     -5.493369      5.509101
  C      -7.079237     -5.160336      3.987858
  C      -8.139721     -6.025552      3.275461
  C      -8.323584     -5.622436      1.812001
  C      -8.883411     -4.183328      1.698195
  C      -8.771181     -3.431801      3.029517
  C      -7.419150     -3.662570      3.706092
  C      -2.657270      4.141115      7.417731
  C      -3.080962      2.730334      7.014497
  C      -1.994294      1.720557      7.326677
  O      -2.462775      0.410326      6.913620
  C      -1.502385     -0.537455      6.730824
  O      -0.301724     -0.367897      6.872788
  N      -2.113374     -1.729616      6.403521
  C      -1.345210     -2.816288      5.824426
  C      -1.701925     -4.268090      6.241081
  C      -2.124817     -4.304979      7.724781
  C      -1.019138     -3.818103      8.671735
  C       0.351811     -4.480473      8.383603
  C       0.235161     -5.601019      7.349234
  C      -0.376410     -5.090448      6.041742
  H       1.488408      0.920597      2.611804
  H       1.109379      1.232362      0.903121
  H       0.211206     -0.008610      1.799617
  H      -1.165268      2.106792      1.547828
  H       0.111425      3.033584      2.337952
  H      -1.720818      2.548671      3.914347
  H      -0.206644      1.744147      4.446206
  H      -2.530678     -1.601153      3.467487
  H      -4.657375     -0.567375      1.769889
  H      -5.158819     -1.823409      2.886410
  H      -4.897762     -4.106800      0.474572
  H      -5.864339     -2.731269      0.985182
  H      -5.865074     -2.628787     -1.402520
  H      -4.141464     -2.979394     -1.529970
  H      -4.617461     -0.535358     -1.936012
  H      -5.333256     -0.418274     -0.335368
  H      -3.173470      0.221658      0.298369
  H      -2.432964     -0.507040     -1.120116
  H      -2.272631     -2.648113     -0.183478
  H      -1.783506     -1.571896      1.122521
  H     -10.580710     -0.061432      9.379348
  H      -9.942955     -0.972525     10.766093
  H     -11.693501     -0.902554     10.477597
  H     -11.424555     -2.221963      8.355458
  H     -10.789855     -3.126854      9.738297
  H      -8.460563     -2.380388      9.163638
  H      -9.100471     -1.476099      7.767431
  H      -9.103734     -5.479091      6.322425
  H      -7.108952     -6.587425      5.634086
  H      -6.199978     -5.111232      5.983942
  H      -7.905533     -7.093663      3.382178
  H      -9.090977     -5.885472      3.813811
  H      -8.984360     -6.338305      1.302930
  H      -7.349065     -5.679853      1.301347
  H      -8.333365     -3.632292      0.919507
  H      -9.935083     -4.204737      1.376925
  H      -9.578846     -3.742602      3.711450
  H      -8.913042     -2.352290      2.869404
  H      -7.391575     -3.080197      4.633311
  H      -6.628299     -3.266906      3.052069
  H      -3.451572      4.866278      7.195389
  H      -1.752261      4.459072      6.878821
  H      -2.442152      4.202015      8.495225
  H      -4.003176      2.442264      7.543722
  H      -3.306732      2.693492      5.936726
  H      -1.776522      1.686503      8.406385
  H      -1.058034      1.950434      6.799234
  H      -4.184392     -2.844791      5.983766
  H      -0.314653     -2.618183      6.141494
  H      -1.337671     -2.773223      4.717050
  H      -3.026344     -3.687976      7.860212
  H      -2.416712     -5.333973      7.982832
  H      -0.929487     -2.725599      8.596301
  H      -1.336130     -4.028246      9.703817
  H       0.790399     -4.875273      9.311344
  H       1.059413     -3.725760      8.004634
  H      -0.374731     -6.424177      7.760903
  H       1.226647     -6.030502      7.139684
  H      -0.546103     -5.933257      5.361747
  H       0.362704     -4.455569      5.527000
  N      -4.872653     -2.787520      5.229504
  H      -5.777235     -2.946926      5.715179
  H      -4.879760     -1.826194      4.872080
  H      -3.068720     -1.576618      6.111002
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337760911050
  N      -3.191843     -3.629117      2.240871
  C      -2.343409     -4.543855      1.462272
  C      -1.933541     -5.735955      2.303192
  N      -3.090624     -6.225696      3.091489
  C      -4.142072     -6.876678      2.278811
  C      -5.443953     -6.830542      3.051308
  N      -5.682029     -5.459325      3.533088
  Mo     -4.024107     -4.392897      3.887076
  N      -2.771614     -4.867898      5.384119
  C      -2.960509     -6.322101      5.561873
  C      -2.661639     -7.066726      4.252113
  H      -3.993388     -6.543022      5.881921
  H      -2.311946     -6.719534      6.358061
  H      -3.184972     -8.032276      4.220271
  H      -1.587096     -7.269163      4.152111
  H      -6.236353     -7.160279      2.365343
  H      -5.426884     -7.561252      3.884056
  H      -4.252813     -6.303532      1.349040
  H      -3.855582     -7.910367      2.022076
  H      -1.420655     -4.044260      1.127895
  H      -2.871336     -4.869825      0.545403
  H      -1.174161     -5.423377      3.031501
  H      -1.508767     -6.542866      1.681179
  C       0.638550      1.039326      1.881408
  C      -0.401850      2.071402      2.311954
  C      -1.001811      1.796995      3.681826
  O      -1.618992      0.480615      3.743927
  C      -2.862053      0.379275      3.208718
  O      -3.521850      1.303418      2.757187
  N      -3.275862     -0.935005      3.269087
  C      -4.287766     -1.429601      2.353083
  C      -3.745546     -2.511234      1.404317
  C      -4.920129     -3.015482      0.508747
  C      -4.889025     -2.465915     -0.923909
  C      -4.567383     -0.971122     -0.931420
  C      -3.171189     -0.698816     -0.319371
  C      -2.650118     -1.885893      0.509916
  C     -10.769518     -0.934166      9.918867
  C     -10.673937     -2.201183      9.069286
  C      -9.318214     -2.307714      8.402129
  O      -9.301015     -3.536603      7.620874
  C      -8.148650     -3.798648      6.968947
  O      -7.146581     -3.074772      7.012904
  N      -8.242741     -4.947033      6.250442
  C      -7.115711     -5.489440      5.518876
  C      -7.079319     -5.163348      3.995502
  C      -8.140793     -6.033604      3.290238
  C      -8.330433     -5.642473      1.824778
  C      -8.889424     -4.203691      1.701746
  C      -8.773579     -3.442864      3.027513
  C      -7.419731     -3.668041      3.702335
  C      -2.591759      4.112918      7.497684
  C      -3.035792      2.713044      7.075852
  C      -1.947305      1.693065      7.342539
  O      -2.429429      0.393268      6.914652
  C      -1.475482     -0.560679      6.722795
  O      -0.273302     -0.397729      6.865223
  N      -2.091643     -1.742599      6.375842
  C      -1.325574     -2.830756      5.800537
  C      -1.684984     -4.277946      6.229027
  C      -2.103999     -4.303096      7.713911
  C      -1.000711     -3.803669      8.660214
  C       0.386037     -4.414541      8.340982
  C       0.276476     -5.567496      7.342612
  C      -0.362705     -5.105630      6.030417
  H       1.467820      0.983139      2.602748
  H       1.062289      1.293235      0.899984
  H       0.193740      0.036413      1.803840
  H      -1.214727      2.133519      1.572248
  H       0.054447      3.073995      2.358349
  H      -1.753142      2.552309      3.949787
  H      -0.226385      1.755786      4.458302
  H      -2.530457     -1.600806      3.471057
  H      -4.665855     -0.577982      1.775163
  H      -5.158197     -1.833623      2.895987
  H      -4.917207     -4.115452      0.496303
  H      -5.870380     -2.723770      0.985747
  H      -5.858569     -2.659793     -1.407106
  H      -4.134117     -3.007472     -1.517637
  H      -4.617782     -0.570637     -1.953505
  H      -5.342713     -0.438472     -0.356698
  H      -3.194777      0.214127      0.292790
  H      -2.440521     -0.509813     -1.119993
  H      -2.271490     -2.651939     -0.178460
  H      -1.794296     -1.569297      1.126530
  H     -10.628760     -0.030260      9.307653
  H     -10.005900     -0.926533     10.710811
  H     -11.753093     -0.861581     10.401437
  H     -11.458202     -2.202309      8.296061
  H     -10.837954     -3.092491      9.695019
  H      -8.503209     -2.345177      9.140087
  H      -9.129756     -1.459854      7.725678
  H      -9.112581     -5.466006      6.312393
  H      -7.110584     -6.582559      5.648082
  H      -6.201941     -5.104506      5.992331
  H      -7.907253     -7.101266      3.404737
  H      -9.090327     -5.888270      3.830201
  H      -8.994452     -6.362025      1.324976
  H      -7.359207     -5.706576      1.308875
  H      -8.340811     -3.658602      0.917878
  H      -9.941983     -4.226865      1.383540
  H      -9.578872     -3.749720      3.714034
  H      -8.917040     -2.364714      2.859811
  H      -7.390438     -3.077360      4.624071
  H      -6.629823     -3.277952      3.044667
  H      -3.384172      4.849164      7.307336
  H      -1.697003      4.433329      6.943406
  H      -2.350636      4.151090      8.570618
  H      -3.947544      2.421484      7.620775
  H      -3.285771      2.701257      6.002971
  H      -1.702221      1.636517      8.415631
  H      -1.022229      1.930565      6.798870
  H      -4.198519     -2.851014      6.004354
  H      -0.294138     -2.630625      6.112961
  H      -1.323638     -2.797877      4.692514
  H      -3.009350     -3.691043      7.845480
  H      -2.389072     -5.331215      7.981361
  H      -0.944818     -2.707689      8.611666
  H      -1.297110     -4.050327      9.690532
  H       0.874688     -4.761663      9.262376
  H       1.045046     -3.641210      7.913676
  H      -0.314338     -6.386642      7.786674
  H       1.271864     -5.987929      7.131969
  H      -0.545600     -5.975707      5.389250
  H       0.362853     -4.489162      5.475190
  N      -4.867455     -2.790202      5.234040
  H      -5.786339     -2.930949      5.697195
  H      -4.850421     -1.828072      4.877399
  H      -3.052798     -1.588431      6.103977
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338388643667
  N      -3.196418     -3.638462      2.242141
  C      -2.350717     -4.557956      1.465367
  C      -1.941983     -5.748795      2.309089
  N      -3.099394     -6.237091      3.098462
  C      -4.152501     -6.886726      2.288915
  C      -5.453620     -6.835911      3.063405
  N      -5.687737     -5.461961      3.542173
  Mo     -4.025486     -4.398934      3.890262
  N      -2.770153     -4.875407      5.384773
  C      -2.966183     -6.327828      5.566317
  C      -2.670016     -7.077627      4.258901
  H      -4.000951     -6.543935      5.884303
  H      -2.321756     -6.727277      6.364093
  H      -3.195885     -8.041813      4.230276
  H      -1.596217     -7.283996      4.157424
  H      -6.247386     -7.166456      2.379826
  H      -5.436364     -7.564032      3.898245
  H      -4.263748     -6.315537      1.357814
  H      -3.869367     -7.921540      2.032106
  H      -1.426818     -4.061481      1.128190
  H      -2.879952     -4.885027      0.549850
  H      -1.182335     -5.435977      3.037106
  H      -1.517628     -6.556462      1.687705
  C       0.626270      1.070116      1.896950
  C      -0.426482      2.091069      2.325349
  C      -1.026347      1.807533      3.692764
  O      -1.632199      0.486431      3.748108
  C      -2.874741      0.378551      3.212567
  O      -3.542078      1.300277      2.767412
  N      -3.280682     -0.937669      3.266728
  C      -4.292291     -1.436765      2.351766
  C      -3.745607     -2.519910      1.404437
  C      -4.916414     -3.024691      0.503104
  C      -4.872415     -2.488132     -0.933734
  C      -4.549133     -0.994420     -0.951798
  C      -3.161379     -0.714716     -0.326125
  C      -2.645299     -1.896833      0.515130
  C     -10.798757     -0.916570      9.902413
  C     -10.699780     -2.183491      9.052929
  C      -9.343766     -2.286137      8.386057
  O      -9.322057     -3.516145      7.606499
  C      -8.169401     -3.773699      6.952814
  O      -7.170871     -3.045149      6.991746
  N      -8.256280     -4.930297      6.246586
  C      -7.126257     -5.476633      5.524390
  C      -7.086063     -5.160559      3.999475
  C      -8.149024     -6.032987      3.298823
  C      -8.336232     -5.653579      1.829919
  C      -8.887552     -4.212932      1.693706
  C      -8.775455     -3.443755      3.015262
  C      -7.424678     -3.667191      3.696775
  C      -2.566369      4.081313      7.575853
  C      -3.014186      2.688029      7.133998
  C      -1.917949      1.666926      7.361248
  O      -2.405348      0.376291      6.913919
  C      -1.456221     -0.578754      6.707323
  O      -0.253560     -0.424254      6.857941
  N      -2.078499     -1.751312      6.343226
  C      -1.315774     -2.841780      5.772233
  C      -1.674049     -4.285592      6.215531
  C      -2.080648     -4.299933      7.703751
  C      -0.978421     -3.781103      8.643489
  C       0.422404     -4.333848      8.286264
  C       0.322506     -5.521961      7.329256
  C      -0.354386     -5.119285      6.015277
  H       1.457000      1.026485      2.617405
  H       1.045455      1.326062      0.914056
  H       0.192734      0.061844      1.823544
  H      -1.238497      2.143402      1.584025
  H       0.017934      3.098932      2.372450
  H      -1.783532      2.556946      3.961984
  H      -0.251053      1.769054      4.469624
  H      -2.533667     -1.600772      3.469645
  H      -4.673595     -0.587132      1.773026
  H      -5.159945     -1.843758      2.895719
  H      -4.920535     -4.124706      0.500266
  H      -5.868503     -2.723241      0.970194
  H      -5.838558     -2.682695     -1.423931
  H      -4.115773     -3.037244     -1.518345
  H      -4.588914     -0.605446     -1.978738
  H      -5.330838     -0.456642     -0.390152
  H      -3.195539      0.200846      0.281879
  H      -2.422666     -0.525439     -1.119184
  H      -2.258910     -2.665825     -0.165897
  H      -1.795874     -1.576024      1.138323
  H     -10.660236     -0.012450      9.290995
  H     -10.035489     -0.906806     10.694673
  H     -11.782694     -0.846270     10.384686
  H     -11.484139     -2.186930      8.279863
  H     -10.861072     -3.075216      9.678844
  H      -8.528668     -2.320616      9.124266
  H      -9.157669     -1.438409      7.708986
  H      -9.123626     -5.452772      6.313831
  H      -7.122973     -6.569138      5.658927
  H      -6.213416     -5.089039      5.997338
  H      -7.920873     -7.100674      3.423267
  H      -9.098591     -5.877542      3.835985
  H      -9.003582     -6.374555      1.336631
  H      -7.365666     -5.727692      1.314137
  H      -8.332073     -3.675673      0.909277
  H      -9.938502     -4.233204      1.369956
  H      -9.583883     -3.744613      3.700665
  H      -8.916194     -2.366497      2.839766
  H      -7.399563     -3.070316      4.614891
  H      -6.631119     -3.281763      3.041328
  H      -3.362189      4.819986      7.411146
  H      -1.681007      4.412223      7.012502
  H      -2.307949      4.099699      8.645082
  H      -3.916350      2.384578      7.688268
  H      -3.282533      2.697477      6.065447
  H      -1.651704      1.589718      8.427953
  H      -1.003854      1.918493      6.804943
  H      -4.221039     -2.853071      6.022641
  H      -0.283603     -2.636713      6.078139
  H      -1.319946     -2.819183      4.664329
  H      -2.993594     -3.699793      7.836325
  H      -2.348750     -5.329865      7.981173
  H      -0.961021     -2.682991      8.620985
  H      -1.247119     -4.064182      9.672140
  H       0.965282     -4.624313      9.196497
  H       1.023462     -3.544347      7.805590
  H      -0.244195     -6.336372      7.810071
  H       1.322098     -5.929803      7.113625
  H      -0.552511     -6.020339      5.422022
  H       0.350987     -4.525026      5.412159
  N      -4.869026     -2.790994      5.233930
  H      -5.800430     -2.914715      5.674758
  H      -4.827576     -1.829502      4.875982
  H      -3.043406     -1.597175      6.089254
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338949927460
  N      -3.196814     -3.639143      2.253632
  C      -2.349823     -4.561131      1.479718
  C      -1.943727     -5.752727      2.324734
  N      -3.103141     -6.242279      3.111473
  C      -4.156776     -6.888317      2.300556
  C      -5.458999     -6.833986      3.074214
  N      -5.690526     -5.458049      3.552433
  Mo     -4.024175     -4.400802      3.900565
  N      -2.772731     -4.886048      5.396143
  C      -2.978499     -6.336489      5.576432
  C      -2.676007     -7.086293      4.270487
  H      -4.017739     -6.547527      5.883682
  H      -2.345548     -6.741012      6.380440
  H      -3.201667     -8.050387      4.238799
  H      -1.601819     -7.292508      4.171973
  H      -6.252643     -7.164235      2.390778
  H      -5.443241     -7.560917      3.909938
  H      -4.266319     -6.316929      1.369215
  H      -3.877319     -7.923741      2.041752
  H      -1.424112     -4.066568      1.144276
  H      -2.876407     -4.887922      0.562782
  H      -1.186115     -5.441872      3.055751
  H      -1.517937     -6.559461      1.703099
  C       0.624254      1.095182      1.896508
  C      -0.441188      2.108040      2.313749
  C      -1.042483      1.826335      3.680869
  O      -1.638202      0.501111      3.741687
  C      -2.883608      0.384973      3.212689
  O      -3.559982      1.302962      2.773474
  N      -3.282865     -0.932507      3.269844
  C      -4.295742     -1.437697      2.358644
  C      -3.743396     -2.521669      1.414067
  C      -4.911528     -3.029619      0.510715
  C      -4.866243     -2.498287     -0.927213
  C      -4.544173     -1.004416     -0.948108
  C      -3.161537     -0.718312     -0.316257
  C      -2.643744     -1.898629      0.526046
  C     -10.842549     -0.918980      9.897248
  C     -10.737868     -2.180002      9.039523
  C      -9.377225     -2.278539      8.381784
  O      -9.349483     -3.504806      7.596233
  C      -8.193984     -3.755729      6.944415
  O      -7.197940     -3.024699      6.987023
  N      -8.274392     -4.913411      6.238122
  C      -7.138930     -5.459474      5.525529
  C      -7.091158     -5.152478      3.999175
  C      -8.150362     -6.028550      3.297022
  C      -8.333775     -5.655897      1.825259
  C      -8.880230     -4.214430      1.678019
  C      -8.774132     -3.438269      2.996049
  C      -7.427656     -3.661020      3.686040
  C      -2.538302      4.056732      7.594554
  C      -2.988552      2.661056      7.160783
  C      -1.884858      1.643232      7.365507
  O      -2.379248      0.355418      6.918813
  C      -1.438254     -0.604913      6.709271
  O      -0.234189     -0.459662      6.858284
  N      -2.068848     -1.766582      6.327843
  C      -1.312150     -2.860203      5.756726
  C      -1.667283     -4.300875      6.214547
  C      -2.057609     -4.310152      7.706971
  C      -0.953650     -3.780679      8.641105
  C       0.456456     -4.275322      8.242803
  C       0.372905     -5.485976      7.313081
  C      -0.350226     -5.137149      6.006429
  H       1.454638      1.068835      2.618180
  H       1.040887      1.346343      0.911328
  H       0.202323      0.081396      1.833753
  H      -1.251624      2.144776      1.569799
  H      -0.008783      3.121378      2.353624
  H      -1.804603      2.572714      3.944574
  H      -0.267257      1.796939      4.458611
  H      -2.532429     -1.592563      3.470224
  H      -4.682279     -0.590779      1.779233
  H      -5.157948     -1.851765      2.904797
  H      -4.915357     -4.129616      0.510753
  H      -5.864704     -2.727827      0.975717
  H      -5.831871     -2.692212     -1.418961
  H      -4.110675     -3.049762     -1.511254
  H      -4.580642     -0.620334     -1.977149
  H      -5.330664     -0.467184     -0.392168
  H      -3.205694      0.195391      0.294141
  H      -2.419501     -0.521853     -1.104291
  H      -2.257443     -2.667723     -0.155432
  H      -1.794311     -1.578729      1.149524
  H     -10.699001     -0.010807      9.293010
  H     -10.085406     -0.915080     10.695400
  H     -11.830070     -0.851281     10.372555
  H     -11.516913     -2.177693      8.261116
  H     -10.903887     -3.075909      9.658223
  H      -8.567598     -2.318576      9.125955
  H      -9.185456     -1.426570      7.711928
  H      -9.139028     -5.440213      6.306521
  H      -7.135004     -6.551718      5.664137
  H      -6.229019     -5.067830      6.000383
  H      -7.922946     -7.095627      3.427290
  H      -9.101758     -5.869885      3.830020
  H      -9.001928     -6.378388      1.335343
  H      -7.362760     -5.735963      1.311018
  H      -8.318359     -3.682795      0.894407
  H      -9.929179     -4.233148      1.347639
  H      -9.587169     -3.733035      3.678500
  H      -8.910871     -2.361669      2.813585
  H      -7.407788     -3.057585      4.600182
  H      -6.629600     -3.280588      3.032874
  H      -3.338964      4.792847      7.443031
  H      -1.664246      4.388607      7.014067
  H      -2.260545      4.075923      8.658717
  H      -3.879771      2.355196      7.731240
  H      -3.277368      2.669566      6.097407
  H      -1.597485      1.562897      8.426254
  H      -0.982630      1.899869      6.791794
  H      -4.254166     -2.858118      6.051751
  H      -0.277843     -2.650273      6.051481
  H      -1.326937     -2.845850      4.649116
  H      -2.976737     -3.721261      7.846194
  H      -2.309266     -5.343513      7.988054
  H      -0.970969     -2.682306      8.651717
  H      -1.192551     -4.104593      9.665036
  H       1.043930     -4.519722      9.138711
  H       1.003651     -3.469192      7.726474
  H      -0.159641     -6.305527      7.823927
  H       1.378109     -5.870007      7.081632
  H      -0.563463     -6.064678      5.460239
  H       0.328028     -4.562705      5.354991
  N      -4.876424     -2.791729      5.242335
  H      -5.821280     -2.900066      5.655884
  H      -4.806673     -1.830755      4.885808
  H      -3.036428     -1.610956      6.086572
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339388202286
  N      -3.200340     -3.647095      2.260130
  C      -2.353088     -4.570987      1.487821
  C      -1.948194     -5.762986      2.333618
  N      -3.107783     -6.251769      3.121475
  C      -4.163552     -6.895788      2.311237
  C      -5.465154     -6.837528      3.085848
  N      -5.695185     -5.459930      3.562361
  Mo     -4.024770     -4.407666      3.907552
  N      -2.774936     -4.897221      5.403050
  C      -2.983291     -6.346404      5.585057
  C      -2.680677     -7.097528      4.279608
  H      -4.023545     -6.554878      5.890609
  H      -2.353717     -6.751016      6.392232
  H      -3.207611     -8.060909      4.247572
  H      -1.606851     -7.304424      4.180538
  H      -6.259187     -7.168382      2.403608
  H      -5.449725     -7.562893      3.922951
  H      -4.272769     -6.324972      1.379500
  H      -3.887328     -7.932004      2.052544
  H      -1.426677     -4.077874      1.152557
  H      -2.879049     -4.898210      0.570748
  H      -1.190407     -5.454129      3.065135
  H      -1.523604     -6.570099      1.711681
  C       0.611265      1.118876      1.913763
  C      -0.465941      2.120892      2.327011
  C      -1.068886      1.833539      3.692602
  O      -1.655789      0.504188      3.750949
  C      -2.900069      0.381971      3.219181
  O      -3.579474      1.296871      2.778045
  N      -3.293145     -0.937334      3.275989
  C      -4.301778     -1.447058      2.362005
  C      -3.742471     -2.529331      1.419572
  C      -4.906828     -3.037633      0.511388
  C      -4.855893     -2.509373     -0.926978
  C      -4.533567     -1.014896     -0.947521
  C      -3.155967     -0.726112     -0.306456
  C      -2.640153     -1.905755      0.536087
  C     -10.872801     -0.894355      9.874530
  C     -10.764277     -2.158116      9.021227
  C      -9.403053     -2.255849      8.364647
  O      -9.371431     -3.486038      7.585259
  C      -8.216065     -3.734283      6.931968
  O      -7.222660     -2.999982      6.969815
  N      -8.291318     -4.897858      6.233687
  C      -7.150815     -5.444827      5.529720
  C      -7.097468     -5.149792      4.001337
  C      -8.156463     -6.028306      3.302006
  C      -8.334444     -5.666790      1.826438
  C      -8.873118     -4.224166      1.664896
  C      -8.774096     -3.439840      2.978480
  C      -7.431955     -3.660297      3.677686
  C      -2.514369      4.026787      7.648055
  C      -2.964468      2.634278      7.204537
  C      -1.856532      1.615795      7.382747
  O      -2.356051      0.334950      6.921877
  C      -1.420651     -0.625235      6.694794
  O      -0.216092     -0.490162      6.849304
  N      -2.058286     -1.778545      6.299160
  C      -1.310506     -2.877864      5.728752
  C      -1.659876     -4.312714      6.205184
  C      -2.031544     -4.308150      7.701776
  C      -0.923023     -3.759353      8.620223
  C       0.491541     -4.203124      8.184628
  C       0.426715     -5.436974      7.285643
  C      -0.346850     -5.150990      5.990674
  H       1.439835      1.102606      2.637844
  H       1.027429      1.373141      0.929252
  H       0.200644      0.100516      1.852348
  H      -1.274670      2.148615      1.580510
  H      -0.044465      3.138700      2.367299
  H      -1.836052      2.574765      3.955173
  H      -0.294406      1.808352      4.471519
  H      -2.539351     -1.593898      3.476254
  H      -4.692193     -0.602154      1.782615
  H      -5.160499     -1.869004      2.907251
  H      -4.912210     -4.137626      0.512909
  H      -5.861435     -2.733882      0.972361
  H      -5.819531     -2.702473     -1.422764
  H      -4.098592     -3.061894     -1.507821
  H      -4.563424     -0.632358     -1.977518
  H      -5.325674     -0.478278     -0.399102
  H      -3.208882      0.185431      0.306536
  H      -2.408757     -0.524244     -1.088098
  H      -2.253893     -2.674756     -0.145999
  H      -1.790732     -1.588109      1.160650
  H     -10.730949      0.011949      9.267055
  H     -10.116382     -0.885705     10.673308
  H     -11.860850     -0.827335     10.348783
  H     -11.543018     -2.160284      8.242491
  H     -10.928748     -3.052063      9.643141
  H      -8.593976     -2.291382      9.109729
  H      -9.212505     -1.405954      7.691905
  H      -9.150970     -5.431422      6.311543
  H      -7.143986     -6.536312      5.675872
  H      -6.243832     -5.047075      6.004492
  H      -7.933310     -7.094907      3.441385
  H      -9.109252     -5.862123      3.830395
  H      -9.005114     -6.390562      1.341945
  H      -7.362719     -5.755592      1.314770
  H      -8.302014     -3.700259      0.882826
  H      -9.919202     -4.239869      1.325402
  H      -9.591981     -3.728662      3.657687
  H      -8.907348     -2.364116      2.788445
  H      -7.418158     -3.050948      4.588275
  H      -6.630008     -3.284307      3.026322
  H      -3.319765      4.761080      7.514325
  H      -1.648682      4.368004      7.060416
  H      -2.223819      4.034562      8.708935
  H      -3.847861      2.318932      7.782110
  H      -3.266798      2.652541      6.144937
  H      -1.556072      1.521224      8.438435
  H      -0.962306      1.882055      6.800649
  H      -4.286781     -2.861871      6.075181
  H      -0.272316     -2.664317      6.007640
  H      -1.339590     -2.873130      4.621390
  H      -2.956400     -3.729412      7.845882
  H      -2.266064     -5.342803      7.993965
  H      -0.971817     -2.662254      8.651414
  H      -1.129264     -4.109923      9.642422
  H       1.115656     -4.402303      9.067128
  H       0.991259     -3.386843      7.637426
  H      -0.062261     -6.262415      7.831271
  H       1.437383     -5.791359      7.033067
  H      -0.574461     -6.105665      5.501169
  H       0.299606     -4.604130      5.284955
  N      -4.882969     -2.795547      5.244756
  H      -5.839179     -2.890018      5.633553
  H      -4.789414     -1.837437      4.885209
  H      -3.028168     -1.623369      6.069921
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339715706920
  N      -3.201214     -3.649413      2.273110
  C      -2.351213     -4.572213      1.502147
  C      -1.947539     -5.765970      2.346422
  N      -3.107747     -6.254594      3.133642
  C      -4.165706     -6.894131      2.322027
  C      -5.465172     -6.836581      3.099372
  N      -5.695400     -5.459816      3.578146
  Mo     -4.022560     -4.410106      3.921227
  N      -2.773884     -4.909010      5.414015
  C      -2.988193     -6.356291      5.595898
  C      -2.683148     -7.105123      4.289676
  H      -4.030646     -6.559945      5.896717
  H      -2.364660     -6.762500      6.407386
  H      -3.210740     -8.068022      4.252988
  H      -1.609175     -7.311019      4.191768
  H      -6.260381     -7.166973      2.418374
  H      -5.447991     -7.562902      3.935709
  H      -4.275745     -6.319775      1.392657
  H      -3.891469     -7.929892      2.059818
  H      -1.424489     -4.078098      1.169520
  H      -2.875127     -4.898691      0.583618
  H      -1.189632     -5.460523      3.079179
  H      -1.524206     -6.572677      1.723099
  C       0.590332      1.163955      1.920041
  C      -0.504850      2.151563      2.319946
  C      -1.111902      1.864081      3.684248
  O      -1.684236      0.528070      3.747314
  C      -2.928562      0.391157      3.218693
  O      -3.617942      1.297460      2.775428
  N      -3.308133     -0.932474      3.282572
  C      -4.311388     -1.454317      2.369240
  C      -3.742706     -2.533718      1.429884
  C      -4.901687     -3.044823      0.515805
  C      -4.841411     -2.520688     -0.923461
  C      -4.523187     -1.024502     -0.944258
  C      -3.151620     -0.729962     -0.292309
  C      -2.637116     -1.907674      0.552056
  C     -10.924981     -0.853993      9.821305
  C     -10.805244     -2.127500      8.984133
  C      -9.441536     -2.224362      8.332582
  O      -9.399285     -3.464014      7.568835
  C      -8.240323     -3.711428      6.921661
  O      -7.252687     -2.969400      6.953022
  N      -8.305141     -4.883462      6.235692
  C      -7.157093     -5.428809      5.541747
  C      -7.099861     -5.149531      4.010416
  C      -8.154346     -6.038623      3.317878
  C      -8.335259     -5.691585      1.838976
  C      -8.877282     -4.252053      1.663253
  C      -8.782583     -3.455567      2.969389
  C      -7.439955     -3.664525      3.671497
  C      -2.468038      3.999112      7.700288
  C      -2.926189      2.610955      7.253317
  C      -1.818190      1.588027      7.404833
  O      -2.327963      0.313696      6.936678
  C      -1.399592     -0.648863      6.694140
  O      -0.193320     -0.522654      6.842935
  N      -2.043884     -1.792288      6.282287
  C      -1.307640     -2.896167      5.705778
  C      -1.646944     -4.326970      6.198793
  C      -1.997092     -4.317870      7.700736
  C      -0.875968     -3.772913      8.607472
  C       0.535916     -4.183465      8.137167
  C       0.477454     -5.419940      7.243560
  C      -0.339751     -5.165048      5.966634
  H       1.414351      1.165914      2.649525
  H       1.008486      1.417849      0.936351
  H       0.196738      0.138700      1.864005
  H      -1.309288      2.162498      1.568357
  H      -0.099186      3.175916      2.356378
  H      -1.888712      2.597444      3.939658
  H      -0.340700      1.852137      4.466655
  H      -2.546025     -1.579793      3.481554
  H      -4.710367     -0.614852      1.788219
  H      -5.164276     -1.886273      2.916510
  H      -4.908283     -4.144810      0.520896
  H      -5.858840     -2.738570      0.969643
  H      -5.800762     -2.717152     -1.425894
  H      -4.077853     -3.072085     -1.496952
  H      -4.545880     -0.643135     -1.974924
  H      -5.322513     -0.490242     -0.404369
  H      -3.214560      0.180364      0.321501
  H      -2.398832     -0.523323     -1.067271
  H      -2.247069     -2.676194     -0.128721
  H      -1.789921     -1.588872      1.179015
  H     -10.786875      0.045579      9.203045
  H     -10.171421     -0.830390     10.622492
  H     -11.915082     -0.787615     10.291286
  H     -11.581780     -2.144311      8.203332
  H     -10.965824     -3.014628      9.616690
  H      -8.634377     -2.245112      9.080206
  H      -9.254696     -1.381592      7.649833
  H      -9.159324     -5.424676      6.320210
  H      -7.141368     -6.518647      5.699583
  H      -6.255070     -5.018952      6.015212
  H      -7.926156     -7.103001      3.465988
  H      -9.107972     -5.873281      3.844990
  H      -9.005685     -6.421760      1.363826
  H      -7.364569     -5.783376      1.325913
  H      -8.305362     -3.733879      0.877977
  H      -9.922395     -4.272998      1.321144
  H      -9.600339     -3.740826      3.650297
  H      -8.918979     -2.381990      2.769575
  H      -7.430043     -3.046038      4.575986
  H      -6.639774     -3.292148      3.015839
  H      -3.276041      4.733959      7.587105
  H      -1.612570      4.345863      7.101163
  H      -2.159353      3.997158      8.756137
  H      -3.800320      2.290913      7.842394
  H      -3.245558      2.636373      6.198847
  H      -1.503068      1.481023      8.454947
  H      -0.931939      1.858659      6.812619
  H      -4.321843     -2.864485      6.106830
  H      -0.263563     -2.679431      5.958845
  H      -1.360558     -2.899403      4.598975
  H      -2.919160     -3.737712      7.856248
  H      -2.230150     -5.352846      7.994711
  H      -0.939455     -2.677790      8.666714
  H      -1.055490     -4.151351      9.624836
  H       1.183917     -4.366935      9.006302
  H       1.006628     -3.356481      7.581684
  H       0.025135     -6.254837      7.806170
  H       1.488784     -5.750487      6.963428
  H      -0.579322     -6.133104      5.512020
  H       0.278650     -4.633187      5.224787
  N      -4.889150     -2.796530      5.255940
  H      -5.856653     -2.877223      5.617493
  H      -4.772324     -1.841556      4.894021
  H      -3.016155     -1.636610      6.062773
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339910593233
  N      -3.205265     -3.661353      2.281539
  C      -2.356325     -4.584835      1.509879
  C      -1.953497     -5.780305      2.352098
  N      -3.112322     -6.265419      3.142753
  C      -4.174686     -6.903099      2.334046
  C      -5.470637     -6.842550      3.115928
  N      -5.699246     -5.464828      3.591514
  Mo     -4.022454     -4.419869      3.932464
  N      -2.769524     -4.919624      5.420091
  C      -2.981233     -6.366699      5.605590
  C      -2.687292     -7.117538      4.297499
  H      -4.021101     -6.568424      5.916061
  H      -2.351046     -6.769766      6.413896
  H      -3.221218     -8.076960      4.263154
  H      -1.615100     -7.329188      4.193873
  H      -6.268177     -7.174722      2.438575
  H      -5.450921     -7.566857      3.954078
  H      -4.285928     -6.328187      1.405319
  H      -3.903011     -7.939763      2.073006
  H      -1.429411     -4.091281      1.177703
  H      -2.881457     -4.910279      0.591635
  H      -1.192259     -5.477989      3.082679
  H      -1.534957     -6.588291      1.727226
  C       0.577839      1.165141      1.941755
  C      -0.518869      2.149830      2.343386
  C      -1.128160      1.856434      3.705422
  O      -1.698724      0.518923      3.762117
  C      -2.941193      0.381018      3.230135
  O      -3.629917      1.285936      2.783799
  N      -3.317411     -0.944743      3.292859
  C      -4.316350     -1.467469      2.375378
  C      -3.745658     -2.544946      1.437101
  C      -4.903200     -3.055143      0.520909
  C      -4.842093     -2.526404     -0.916959
  C      -4.525330     -1.029399     -0.933584
  C      -3.154165     -0.736525     -0.278514
  C      -2.639150     -1.916577      0.561333
  C     -10.979190     -0.817640      9.761022
  C     -10.847608     -2.101776      8.942181
  C      -9.474877     -2.207264      8.311043
  O      -9.423346     -3.455191      7.561563
  C      -8.260203     -3.704029      6.922814
  O      -7.276000     -2.957321      6.952972
  N      -8.320086     -4.877126      6.237906
  C      -7.166739     -5.421105      5.549832
  C      -7.103965     -5.148132      4.017556
  C      -8.161426     -6.034519      3.326054
  C      -8.342575     -5.691285      1.845978
  C      -8.871207     -4.247289      1.664027
  C      -8.775170     -3.447887      2.967632
  C      -7.434905     -3.661879      3.673036
  C      -2.446873      3.971531      7.751056
  C      -2.907295      2.591186      7.285514
  C      -1.807865      1.559193      7.440824
  O      -2.319572      0.291059      6.957689
  C      -1.390203     -0.666665      6.696667
  O      -0.183284     -0.540568      6.841065
  N      -2.033146     -1.802741      6.263494
  C      -1.303454     -2.906137      5.680801
  C      -1.629194     -4.334884      6.183725
  C      -1.954025     -4.319914      7.691076
  C      -0.826021     -3.743745      8.569686
  C       0.583226     -4.102729      8.053684
  C       0.541047     -5.361680      7.192929
  C      -0.324779     -5.168799      5.935645
  H       1.398558      1.162801      2.674995
  H       1.000436      1.425028      0.961565
  H       0.185756      0.139680      1.877886
  H      -1.321580      2.165195      1.590032
  H      -0.113213      3.173998      2.386991
  H      -1.907250      2.586508      3.963138
  H      -0.358404      1.842705      4.489073
  H      -2.550625     -1.587851      3.486756
  H      -4.716044     -0.628485      1.794128
  H      -5.169193     -1.901904      2.921154
  H      -4.908099     -4.155159      0.522968
  H      -5.861030     -2.751345      0.974756
  H      -5.800664     -2.723957     -1.420089
  H      -4.075479     -3.074058     -1.489758
  H      -4.544945     -0.644472     -1.962989
  H      -5.326411     -0.496215     -0.395465
  H      -3.218272      0.171525      0.338498
  H      -2.401051     -0.526722     -1.052390
  H      -2.249352     -2.683306     -0.121352
  H      -1.791324     -1.598580      1.187969
  H     -10.831261      0.073951      9.133553
  H     -10.237769     -0.783876     10.573158
  H     -11.976240     -0.745046     10.215086
  H     -11.612851     -2.128305      8.150532
  H     -11.017790     -2.980684      9.583606
  H      -8.678340     -2.219867      9.070066
  H      -9.277849     -1.372448      7.621409
  H      -9.170510     -5.423656      6.325565
  H      -7.146120     -6.509875      5.713820
  H      -6.268235     -5.005587      6.024985
  H      -7.936442     -7.099537      3.475733
  H      -9.114231     -5.866486      3.853509
  H      -9.021849     -6.416987      1.376553
  H      -7.374638     -5.795057      1.330457
  H      -8.290476     -3.736370      0.880324
  H      -9.914623     -4.259491      1.316490
  H      -9.595998     -3.726917      3.647480
  H      -8.905111     -2.374014      2.764890
  H      -7.424060     -3.040900      4.575789
  H      -6.632158     -3.296269      3.016752
  H      -3.250935      4.710780      7.637874
  H      -1.583342      4.322063      7.166092
  H      -2.149972      3.956900      8.810336
  H      -3.789759      2.268959      7.860912
  H      -3.213258      2.627110      6.227357
  H      -1.506659      1.441179      8.493929
  H      -0.912858      1.828718      6.861748
  H      -4.354722     -2.870728      6.135845
  H      -0.254787     -2.685983      5.912390
  H      -1.376609     -2.913715      4.574862
  H      -2.884745     -3.756849      7.857722
  H      -2.161459     -5.356869      7.997334
  H      -0.923931     -2.651871      8.642937
  H      -0.961910     -4.137685      9.588120
  H       1.271086     -4.239004      8.900941
  H       0.996742     -3.269621      7.463376
  H       0.136231     -6.196713      7.789961
  H       1.554050     -5.664217      6.887940
  H      -0.568947     -6.158293      5.533965
  H       0.258426     -4.662956      5.148244
  N      -4.891721     -2.806100      5.263260
  H      -5.870116     -2.874696      5.596922
  H      -4.757996     -1.854384      4.897812
  H      -3.007249     -1.650415      6.054549
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337939778683
  N      -3.201894     -3.668314      2.280495
  C      -2.351094     -4.590541      1.509694
  C      -1.950947     -5.787306      2.354753
  N      -3.112494     -6.269245      3.143898
  C      -4.176343     -6.903120      2.333153
  C      -5.473002     -6.844773      3.116422
  N      -5.701927     -5.469356      3.596329
  Mo     -4.021356     -4.423815      3.934182
  N      -2.766600     -4.927514      5.420172
  C      -2.980551     -6.373600      5.607326
  C      -2.689568     -7.124525      4.298823
  H      -4.020375     -6.573782      5.919942
  H      -2.350114     -6.776792      6.415260
  H      -3.226421     -8.083030      4.263578
  H      -1.617004     -7.337919      4.195970
  H      -6.271341     -7.174342      2.438807
  H      -5.453122     -7.572588      3.951949
  H      -4.287650     -6.323793      1.406397
  H      -3.904362     -7.939126      2.069035
  H      -1.421917     -4.095831      1.178399
  H      -2.876267     -4.915211      0.589686
  H      -1.188726     -5.485506      3.086290
  H      -1.533663     -6.598039      1.732400
  C       0.530059      1.228266      1.994395
  C      -0.573372      2.195656      2.359457
  C      -1.206824      1.894968      3.696356
  O      -1.760105      0.549749      3.757322
  C      -2.984058      0.386364      3.216724
  O      -3.674538      1.273956      2.761325
  N      -3.344356     -0.942976      3.285387
  C      -4.328726     -1.482966      2.367778
  C      -3.742967     -2.552811      1.435002
  C      -4.887681     -3.064082      0.508022
  C      -4.806456     -2.538815     -0.932184
  C      -4.499867     -1.039419     -0.950947
  C      -3.151300     -0.738528     -0.273653
  C      -2.635349     -1.917122      0.571809
  C     -10.991251     -0.763466      9.722839
  C     -10.851011     -2.063672      8.918228
  C      -9.480613     -2.175934      8.292949
  O      -9.421844     -3.432426      7.554904
  C      -8.256990     -3.686959      6.919217
  O      -7.275358     -2.941254      6.943084
  N      -8.311612     -4.869701      6.246782
  C      -7.158629     -5.414754      5.560738
  C      -7.104463     -5.155214      4.027120
  C      -8.160370     -6.052424      3.348260
  C      -8.348963     -5.724699      1.864281
  C      -8.887363     -4.285311      1.673110
  C      -8.791416     -3.474037      2.971596
  C      -7.446031     -3.673977      3.671234
  C      -2.388597      3.946418      7.803783
  C      -2.857166      2.577230      7.316296
  C      -1.764144      1.537634      7.451128
  O      -2.287733      0.279883      6.953488
  C      -1.369289     -0.681402      6.677437
  O      -0.162925     -0.566819      6.820939
  N      -2.016790     -1.807936      6.241215
  C      -1.299476     -2.916790      5.656486
  C      -1.621652     -4.340104      6.174621
  C      -1.940475     -4.313692      7.681315
  C      -0.808005     -3.750250      8.559567
  C       0.581739     -4.116588      8.048803
  C       0.546364     -5.369375      7.177165
  C      -0.320978     -5.176815      5.927515
  H       1.329276      1.240291      2.738010
  H       0.971180      1.494161      1.031669
  H       0.147421      0.195587      1.930423
  H      -1.353705      2.196453      1.597565
  H      -0.178482      3.227035      2.402084
  H      -1.990709      2.607589      3.927448
  H      -0.464113      1.899206      4.486226
  H      -2.571782     -1.571391      3.485399
  H      -4.736905     -0.654760      1.781838
  H      -5.175320     -1.924369      2.913284
  H      -4.893872     -4.166197      0.517942
  H      -5.853211     -2.754412      0.947340
  H      -5.754313     -2.741799     -1.447854
  H      -4.027958     -3.085255     -1.490609
  H      -4.500774     -0.656659     -1.977735
  H      -5.310839     -0.508397     -0.433104
  H      -3.237115      0.161747      0.340582
  H      -2.395793     -0.516487     -1.031699
  H      -2.234213     -2.679649     -0.106566
  H      -1.797810     -1.597415      1.206688
  H     -10.846214      0.120476      9.084565
  H     -10.254952     -0.714489     10.540156
  H     -11.986967     -0.685907     10.171562
  H     -11.611895     -2.105028      8.122170
  H     -11.017920     -2.934772      9.570500
  H      -8.689791     -2.177123      9.053777
  H      -9.285392     -1.350847      7.596913
  H      -9.159355     -5.417894      6.339472
  H      -7.130457     -6.502310      5.734263
  H      -6.261581     -4.990835      6.028688
  H      -7.930252     -7.116309      3.507595
  H      -9.112162     -5.881392      3.877881
  H      -9.025169     -6.458519      1.403139
  H      -7.382728     -5.827416      1.345369
  H      -8.313033     -3.778998      0.882924
  H      -9.931352     -4.305512      1.329373
  H      -9.606624     -3.752362      3.657110
  H      -8.929810     -2.402535      2.762585
  H      -7.432839     -3.042734      4.567686
  H      -6.650848     -3.312662      3.004988
  H      -3.189601      4.689392      7.708700
  H      -1.527176      4.306550      7.220663
  H      -2.087193      3.910987      8.860268
  H      -3.740310      2.247797      7.889295
  H      -3.165501      2.632377      6.259455
  H      -1.460039      1.401519      8.500900
  H      -0.871216      1.810666      6.870882
  H      -4.359296     -2.867555      6.136500
  H      -0.247407     -2.701073      5.866603
  H      -1.390826     -2.930284      4.554527
  H      -2.859310     -3.740244      7.846217
  H      -2.161825     -5.342026      7.988510
  H      -0.892708     -2.669434      8.636663
  H      -0.937962     -4.136749      9.571696
  H       1.248286     -4.256417      8.888137
  H       0.996753     -3.292105      7.481950
  H       0.148750     -6.208019      7.767865
  H       1.558179     -5.667210      6.866163
  H      -0.562878     -6.166536      5.530668
  H       0.256761     -4.676045      5.141159
  N      -4.887579     -2.803162      5.259839
  H      -5.864713     -2.866185      5.587483
  H      -4.750461     -1.855113      4.891235
  H      -2.994396     -1.656500      6.036392
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336207273620
  N      -3.198929     -3.676532      2.287219
  C      -2.345814     -4.598112      1.518611
  C      -1.950815     -5.796678      2.365214
  N      -3.115873     -6.273106      3.151400
  C      -4.180809     -6.900082      2.337738
  C      -5.477304     -6.842626      3.122540
  N      -5.705987     -5.469864      3.608628
  Mo     -4.021432     -4.426845      3.944321
  N      -2.765211     -4.938209      5.425427
  C      -2.982896     -6.382621      5.614839
  C      -2.697215     -7.133562      4.304908
  H      -4.022963     -6.579335      5.930624
  H      -2.352269     -6.786136      6.422268
  H      -3.239813     -8.089425      4.267957
  H      -1.624703     -7.351436      4.201304
  H      -6.276067     -7.167813      2.444585
  H      -5.458199     -7.575052      3.953802
  H      -4.290987     -6.314923      1.414711
  H      -3.909221     -7.935289      2.069112
  H      -1.414491     -4.102993      1.190280
  H      -2.869150     -4.921301      0.596826
  H      -1.188071     -5.497086      3.098177
  H      -1.535589     -6.610778      1.745399
  C       0.493196      1.266586      2.004394
  C      -0.648650      2.245970      2.361113
  C      -1.295614      1.947094      3.701884
  O      -1.821161      0.589782      3.761221
  C      -3.034481      0.397389      3.210571
  O      -3.738816      1.266951      2.746051
  N      -3.371882     -0.938186      3.286293
  C      -4.343128     -1.499466      2.365431
  C      -3.739380     -2.563322      1.437776
  C      -4.872131     -3.076472      0.495940
  C      -4.766112     -2.554470     -0.954019
  C      -4.474963     -1.051610     -0.976910
  C      -3.145059     -0.741775     -0.262490
  C      -2.625606     -1.921561      0.587657
  C     -11.038257     -0.695209      9.660577
  C     -10.880608     -2.017206      8.879875
  C      -9.508037     -2.129449      8.263057
  O      -9.433904     -3.399487      7.544981
  C      -8.265332     -3.657856      6.914964
  O      -7.289252     -2.910176      6.929853
  N      -8.309714     -4.853297      6.259441
  C      -7.153753     -5.399039      5.578699
  C      -7.107307     -5.159194      4.042200
  C      -8.159463     -6.072285      3.378999
  C      -8.352302     -5.770533      1.886554
  C      -8.901214     -4.336238      1.674383
  C      -8.813317     -3.506815      2.966501
  C      -7.463192     -3.685769      3.667496
  C      -2.321456      3.910307      7.902800
  C      -2.800680      2.556348      7.377556
  C      -1.711229      1.506259      7.488061
  O      -2.249973      0.263236      6.963278
  C      -1.344222     -0.700355      6.660236
  O      -0.136319     -0.598582      6.799867
  N      -1.997141     -1.814132      6.213855
  C      -1.296921     -2.929340      5.623953
  C      -1.608342     -4.347938      6.162108
  C      -1.908388     -4.313908      7.673269
  C      -0.762938     -3.756847      8.541994
  C       0.619915     -4.113770      8.017960
  C       0.587394     -5.363865      7.137049
  C      -0.311672     -5.184287      5.900791
  H       1.299398      1.286824      2.779898
  H       0.942808      1.534737      1.038840
  H       0.126181      0.214778      1.918841
  H      -1.436779      2.238066      1.570958
  H      -0.265629      3.294625      2.424180
  H      -2.105321      2.649555      3.923624
  H      -0.556655      1.972776      4.508978
  H      -2.587034     -1.549310      3.487927
  H      -4.762543     -0.680754      1.774592
  H      -5.184470     -1.951062      2.908748
  H      -4.878984     -4.181656      0.518721
  H      -5.851754     -2.760270      0.918049
  H      -5.704085     -2.764530     -1.487591
  H      -3.967087     -3.099126     -1.496604
  H      -4.450360     -0.672141     -2.011992
  H      -5.309512     -0.520677     -0.482565
  H      -3.259036      0.151059      0.358246
  H      -2.379230     -0.504493     -1.001821
  H      -2.210980     -2.680982     -0.091472
  H      -1.794803     -1.601855      1.235165
  H     -10.902824      0.181404      9.006019
  H     -10.303552     -0.621318     10.483169
  H     -12.036198     -0.618295     10.101904
  H     -11.640287     -2.082945      8.079311
  H     -11.037921     -2.880222      9.548284
  H      -8.719612     -2.109758      9.025778
  H      -9.320570     -1.314345      7.555642
  H      -9.152585     -5.406735      6.360138
  H      -7.114523     -6.484303      5.766528
  H      -6.259449     -4.961742      6.039060
  H      -7.922752     -7.134275      3.556004
  H      -9.112876     -5.895154      3.908125
  H      -9.024995     -6.515662      1.437812
  H      -7.385802     -5.876756      1.365702
  H      -8.327274     -3.838735      0.876382
  H      -9.946058     -4.365425      1.327775
  H      -9.626019     -3.783293      3.656592
  H      -8.962679     -2.439164      2.745853
  H      -7.453743     -3.040479      4.556177
  H      -6.673323     -3.329721      2.991850
  H      -3.122001      4.658026      7.828714
  H      -1.454449      4.285931      7.325264
  H      -2.019290      3.844687      8.962774
  H      -3.692244      2.214601      7.945505
  H      -3.108156      2.639819      6.315809
  H      -1.408360      1.342912      8.539895
  H      -0.812494      1.786165      6.908705
  H      -4.376957     -2.862934      6.152632
  H      -0.239839     -2.717103      5.800820
  H      -1.417002     -2.950743      4.526669
  H      -2.820034     -3.733531      7.844900
  H      -2.137769     -5.337843      7.983686
  H      -0.846578     -2.680655      8.631897
  H      -0.878033     -4.150076      9.549026
  H       1.287067     -4.258002      8.848390
  H       1.027629     -3.282335      7.463116
  H       0.214332     -6.215499      7.733497
  H       1.601207     -5.644316      6.805541
  H      -0.562292     -6.181503      5.521309
  H       0.248646     -4.691301      5.093440
  N      -4.884709     -2.798305      5.264447
  H      -5.864740     -2.851683      5.575491
  H      -4.736920     -1.854501      4.891722
  H      -2.980244     -1.663650      6.018034
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336283915384
  N      -3.200543     -3.691254      2.296158
  C      -2.346304     -4.615053      1.532106
  C      -1.959944     -5.813935      2.380986
  N      -3.128942     -6.281810      3.163367
  C      -4.195047     -6.900942      2.346655
  C      -5.490543     -6.839886      3.131908
  N      -5.715986     -5.468604      3.621964
  Mo     -4.026161     -4.431932      3.956399
  N      -2.769292     -4.948594      5.432973
  C      -2.992782     -6.391128      5.627791
  C      -2.717823     -7.146024      4.316418
  H      -4.032721     -6.581550      5.950266
  H      -2.360279     -6.794090      6.433877
  H      -3.271093     -8.096207      4.279962
  H      -1.647422     -7.374024      4.210314
  H      -6.289530     -7.160530      2.453558
  H      -5.474409     -7.574711      3.959852
  H      -4.301425     -6.311726      1.426736
  H      -3.926712     -7.936252      2.075212
  H      -1.412497     -4.121924      1.208221
  H      -2.866343     -4.938038      0.608637
  H      -1.197889     -5.516970      3.115986
  H      -1.547738     -6.632083      1.764330
  C       0.453039      1.345741      2.053950
  C      -0.716221      2.294170      2.384064
  C      -1.382674      1.984651      3.716250
  O      -1.879814      0.618427      3.770677
  C      -3.079399      0.401384      3.207462
  O      -3.794942      1.254938      2.732790
  N      -3.396332     -0.938941      3.289103
  C      -4.356091     -1.518444      2.363828
  C      -3.736471     -2.579507      1.441674
  C      -4.858226     -3.093299      0.484685
  C      -4.723775     -2.581971     -0.966567
  C      -4.434365     -1.080076     -0.992956
  C      -3.127201     -0.756522     -0.250176
  C      -2.613460     -1.933621      0.604908
  C     -11.093964     -0.644875      9.593236
  C     -10.917539     -1.972135      8.836521
  C      -9.540326     -2.087809      8.230312
  O      -9.451929     -3.366380      7.535584
  C      -8.280874     -3.626773      6.910455
  O      -7.311157     -2.877918      6.912724
  N      -8.316561     -4.831290      6.270240
  C      -7.158315     -5.379219      5.595351
  C      -7.116551     -5.157959      4.056105
  C      -8.166015     -6.084293      3.407697
  C      -8.361417     -5.807934      1.907685
  C      -8.915716     -4.376831      1.673440
  C      -8.835989     -3.530553      2.958212
  C      -7.483216     -3.691668      3.662170
  C      -2.247217      3.875118      7.984819
  C      -2.739868      2.535979      7.431564
  C      -1.661649      1.473393      7.520034
  O      -2.216750      0.245326      6.974128
  C      -1.323672     -0.720723      6.642738
  O      -0.112975     -0.630751      6.775180
  N      -1.981671     -1.821477      6.182723
  C      -1.298336     -2.942483      5.589157
  C      -1.595232     -4.357067      6.146088
  C      -1.867008     -4.320070      7.665529
  C      -0.702370     -3.756103      8.513507
  C       0.696108     -4.085603      7.957014
  C       0.655409     -5.342348      7.079298
  C      -0.302312     -5.191236      5.858079
  H       1.238765      1.388621      2.845063
  H       0.917165      1.619920      1.094288
  H       0.114330      0.288748      1.968488
  H      -1.484116      2.265793      1.578083
  H      -0.360543      3.348263      2.449536
  H      -2.210564      2.669274      3.922269
  H      -0.661328      2.026015      4.539476
  H      -2.600473     -1.534640      3.492095
  H      -4.784249     -0.706271      1.768338
  H      -5.195543     -1.978605      2.904842
  H      -4.875170     -4.196956      0.516099
  H      -5.843025     -2.767685      0.885973
  H      -5.651574     -2.799803     -1.516821
  H      -3.910858     -3.126315     -1.488349
  H      -4.381732     -0.708441     -2.024158
  H      -5.279774     -0.551989     -0.527240
  H      -3.265822      0.129915      0.370667
  H      -2.350670     -0.504414     -0.971796
  H      -2.188179     -2.689876     -0.068757
  H      -1.791620     -1.611053      1.260828
  H     -10.958946      0.217172      8.930435
  H     -10.369789     -0.554442     10.414242
  H     -12.095514     -0.565039     10.025633
  H     -11.667804     -2.053884      8.037726
  H     -11.074181     -2.820618      9.512821
  H      -8.758264     -2.049811      8.993863
  H      -9.354131     -1.286425      7.511469
  H      -9.153868     -5.389381      6.380822
  H      -7.110787     -6.461653      5.797251
  H      -6.266240     -4.931438      6.049514
  H      -7.924669     -7.144460      3.601937
  H      -9.120909     -5.900297      3.935791
  H      -9.033407     -6.562202      1.472277
  H      -7.394709     -5.921525      1.385131
  H      -8.338583     -3.889046      0.869341
  H      -9.960733     -4.411727      1.322035
  H      -9.647550     -3.804132      3.651547
  H      -8.993641     -2.466544      2.725642
  H      -7.478649     -3.033614      4.542791
  H      -6.696823     -3.341738      2.979345
  H      -3.041494      4.628395      7.931362
  H      -1.379380      4.262048      7.412530
  H      -1.943279      3.783274      9.042004
  H      -3.635838      2.186791      7.994803
  H      -3.045988      2.643943      6.369938
  H      -1.361557      1.284716      8.569933
  H      -0.759244      1.756582      6.943082
  H      -4.402931     -2.860476      6.173169
  H      -0.237170     -2.732950      5.732477
  H      -1.448183     -2.971597      4.497281
  H      -2.781399     -3.739520      7.850686
  H      -2.092593     -5.346305      7.984169
  H      -0.803264     -2.672763      8.620639
  H      -0.797013     -4.171193      9.519871
  H       1.398462     -4.231008      8.783827
  H       1.088299     -3.228947      7.386472
  H       0.318950     -6.209541      7.698883
  H       1.672225     -5.599066      6.718110
  H      -0.574094     -6.203670      5.509081
  H       0.232360     -4.710291      5.006762
  N      -4.883837     -2.795927      5.269314
  H      -5.870110     -2.836122      5.557770
  H      -4.720669     -1.855860      4.892390
  H      -2.970964     -1.671707      5.999217
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.332841610922
  N      -3.197568     -3.701814      2.302968
  C      -2.342695     -4.628724      1.545043
  C      -1.965348     -5.826943      2.395128
  N      -3.138171     -6.286084      3.172354
  C      -4.203192     -6.898127      2.352060
  C      -5.498019     -6.833907      3.136013
  N      -5.721189     -5.463579      3.629585
  Mo     -4.028985     -4.432251      3.964661
  N      -2.775606     -4.954510      5.438342
  C      -3.005017     -6.395465      5.636613
  C      -2.736242     -7.153073      4.324654
  H      -4.045512     -6.580177      5.962143
  H      -2.372937     -6.798807      6.442245
  H      -3.297599     -8.097679      4.286887
  H      -1.668354     -7.389780      4.218417
  H      -6.295965     -7.150692      2.456541
  H      -5.485181     -7.570538      3.960727
  H      -4.305214     -6.305572      1.435550
  H      -3.937175     -7.933135      2.077553
  H      -1.407812     -4.138269      1.226662
  H      -2.857589     -4.952034      0.620953
  H      -1.205477     -5.532314      3.132461
  H      -1.555256     -6.648647      1.781637
  C       0.425423      1.432904      2.075620
  C      -0.770968      2.335809      2.389255
  C      -1.445071      2.020808      3.727371
  O      -1.911293      0.647697      3.778814
  C      -3.109675      0.411461      3.207378
  O      -3.848155      1.254162      2.725759
  N      -3.406381     -0.933836      3.294528
  C      -4.361500     -1.529769      2.362521
  C      -3.728355     -2.593284      1.441645
  C      -4.845598     -3.112353      0.469327
  C      -4.687275     -2.612205     -0.987123
  C      -4.401555     -1.112401     -1.017327
  C      -3.098250     -0.771848     -0.246203
  C      -2.590456     -1.945913      0.611538
  C     -11.138729     -0.633331      9.564563
  C     -10.956628     -1.980906      8.825084
  C      -9.560290     -2.045406      8.207748
  O      -9.460586     -3.340974      7.528263
  C      -8.292808     -3.590323      6.901267
  O      -7.330514     -2.824482      6.893267
  N      -8.321665     -4.811384      6.275741
  C      -7.159885     -5.359957      5.606039
  C      -7.121646     -5.153603      4.064221
  C      -8.168939     -6.090770      3.427514
  C      -8.370690     -5.831385      1.924155
  C      -8.932040     -4.404865      1.678192
  C      -8.853334     -3.546034      2.955663
  C      -7.497076     -3.693261      3.655222
  C      -2.175887      3.855170      8.031109
  C      -2.682248      2.526045      7.468987
  C      -1.615431      1.453428      7.533955
  O      -2.186585      0.237002      6.980029
  C      -1.306215     -0.733577      6.630855
  O      -0.091911     -0.654737      6.760019
  N      -1.971226     -1.824381      6.163204
  C      -1.302051     -2.950713      5.567320
  C      -1.591508     -4.362450      6.138084
  C      -1.848556     -4.324019      7.662814
  C      -0.672999     -3.766003      8.504366
  C       0.728236     -4.087810      7.929823
  C       0.681173     -5.340450      7.044656
  C      -0.302424     -5.196505      5.835525
  H       1.191482      1.506521      2.868483
  H       0.896768      1.704371      1.111601
  H       0.120325      0.382460      2.007389
  H      -1.519844      2.280602      1.577211
  H      -0.450275      3.385871      2.443596
  H      -2.295352      2.690931      3.926997
  H      -0.729384      2.076421      4.566077
  H      -2.598011     -1.518509      3.497041
  H      -4.798528     -0.719302      1.764714
  H      -5.202510     -1.997856      2.899722
  H      -4.872296     -4.213158      0.510462
  H      -5.837020     -2.782236      0.851295
  H      -5.610242     -2.840825     -1.552976
  H      -3.858386     -3.151653     -1.492149
  H      -4.328259     -0.746344     -2.056738
  H      -5.266970     -0.591745     -0.568054
  H      -3.256520      0.115729      0.385033
  H      -2.300526     -0.509149     -0.958424
  H      -2.157610     -2.700856     -0.062301
  H      -1.769424     -1.620447      1.275034
  H     -11.038541      0.259232      8.877624
  H     -10.368730     -0.517373     10.388052
  H     -12.156108     -0.595338     10.006167
  H     -11.748421     -2.088565      8.023900
  H     -11.080825     -2.856041      9.524749
  H      -8.738704     -1.981936      8.970928
  H      -9.406602     -1.217828      7.468239
  H      -9.152762     -5.379679      6.396320
  H      -7.105477     -6.439967      5.819017
  H      -6.269601     -4.902737      6.055577
  H      -7.922296     -7.148709      3.631752
  H      -9.123559     -5.905052      3.957055
  H      -9.041603     -6.593056      1.498881
  H      -7.405519     -5.946910      1.398153
  H      -8.358842     -3.922934      0.868469
  H      -9.976973     -4.447259      1.329321
  H      -9.660461     -3.817685      3.654133
  H      -9.017844     -2.484931      2.714783
  H      -7.491829     -3.024591      4.527540
  H      -6.717106     -3.349415      2.963733
  H      -2.963234      4.613033      7.999202
  H      -1.316885      4.247361      7.454804
  H      -1.860518      3.747426      9.078439
  H      -3.572603      2.174829      8.036215
  H      -2.996638      2.649057      6.415067
  H      -1.310514      1.247075      8.577019
  H      -0.716836      1.736943      6.953156
  H      -4.419750     -2.853107      6.184840
  H      -0.237840     -2.745375      5.686448
  H      -1.473874     -2.985498      4.479104
  H      -2.758696     -3.737592      7.855605
  H      -2.080959     -5.349175      7.982880
  H      -0.775560     -2.677893      8.626539
  H      -0.759448     -4.194806      9.510473
  H       1.442386     -4.243369      8.752620
  H       1.117000     -3.219661      7.360159
  H       0.362540     -6.214764      7.668960
  H       1.695733     -5.586805      6.666311
  H      -0.582624     -6.213160      5.498514
  H       0.218912     -4.721281      4.968641
  N      -4.881850     -2.788581      5.271669
  H      -5.872381     -2.819096      5.544583
  H      -4.707947     -1.850957      4.890391
  H      -2.963715     -1.673604      5.985233
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.329591744755
  N      -3.192056     -3.703954      2.310873
  C      -2.336753     -4.634425      1.560874
  C      -1.969752     -5.831550      2.409114
  N      -3.145731     -6.282013      3.180036
  C      -4.207848     -6.888706      2.356000
  C      -5.501575     -6.819809      3.135856
  N      -5.721409     -5.449412      3.632067
  Mo     -4.031235     -4.423330      3.971583
  N      -2.787297     -4.952127      5.443513
  C      -3.022290     -6.392392      5.642257
  C      -2.753025     -7.150997      4.330670
  H      -4.064463     -6.572294      5.964681
  H      -2.394497     -6.797364      6.449038
  H      -3.318268     -8.091650      4.289089
  H      -1.687558     -7.393130      4.227067
  H      -6.297040     -7.133330      2.454392
  H      -5.493737     -7.556668      3.957274
  H      -4.304224     -6.295311      1.442455
  H      -3.944758     -7.923602      2.079591
  H      -1.402635     -4.147215      1.251073
  H      -2.842951     -4.958005      0.636732
  H      -1.213413     -5.540172      3.149060
  H      -1.561497     -6.655613      1.797365
  C       0.419784      1.505582      2.029751
  C      -0.809980      2.365090      2.353901
  C      -1.472381      2.060195      3.723935
  O      -1.909022      0.683130      3.778130
  C      -3.123717      0.431852      3.206831
  O      -3.897637      1.267283      2.722821
  N      -3.400379     -0.917322      3.302011
  C      -4.359511     -1.528602      2.363381
  C      -3.714756     -2.600387      1.440585
  C      -4.831747     -3.130306      0.452237
  C      -4.654658     -2.644858     -1.007041
  C      -4.367909     -1.152165     -1.041582
  C      -3.054182     -0.787254     -0.247061
  C      -2.556153     -1.954114      0.612476
  C     -11.162206     -0.703498      9.579507
  C     -10.967862     -2.004898      8.834324
  C      -9.573262     -2.054087      8.199858
  O      -9.467498     -3.334569      7.524934
  C      -8.302390     -3.568721      6.892173
  O      -7.346669     -2.797088      6.873499
  N      -8.323080     -4.790729      6.278367
  C      -7.159021     -5.337698      5.611004
  C      -7.122966     -5.139529      4.066644
  C      -8.169174     -6.083220      3.436174
  C      -8.380772     -5.827833      1.934306
  C      -8.951084     -4.407030      1.690480
  C      -8.864714     -3.543093      2.962169
  C      -7.503963     -3.682846      3.649134
  C      -2.125901      3.858897      8.036359
  C      -2.641863      2.530520      7.489634
  C      -1.581149      1.452277      7.532078
  O      -2.163670      0.240717      6.985013
  C      -1.292238     -0.735256      6.628708
  O      -0.071394     -0.665739      6.756386
  N      -1.966526     -1.820419      6.161120
  C      -1.308404     -2.950658      5.563180
  C      -1.599344     -4.361513      6.142018
  C      -1.855655     -4.325230      7.670169
  C      -0.676720     -3.790073      8.521575
  C       0.710957     -4.127384      7.943082
  C       0.658189     -5.361328      7.037644
  C      -0.314222     -5.198379      5.836540
  H       1.182450      1.614189      2.814006
  H       0.884885      1.761065      1.044240
  H       0.149818      0.468794      1.986432
  H      -1.557517      2.278327      1.543750
  H      -0.525278      3.405356      2.390173
  H      -2.351993      2.724504      3.936941
  H      -0.737482      2.131238      4.574443
  H      -2.576353     -1.494328      3.499797
  H      -4.805967     -0.714824      1.765771
  H      -5.205766     -2.004759      2.896708
  H      -4.867546     -4.223599      0.500682
  H      -5.827649     -2.803206      0.814246
  H      -5.577564     -2.887682     -1.583912
  H      -3.813003     -3.174334     -1.497917
  H      -4.278240     -0.792878     -2.093808
  H      -5.256490     -0.646606     -0.601300
  H      -3.227400      0.109171      0.400428
  H      -2.226075     -0.517055     -0.957445
  H      -2.118266     -2.708950     -0.062309
  H      -1.731812     -1.622650      1.280742
  H     -11.064025      0.173587      8.915775
  H     -10.402387     -0.599287     10.371920
  H     -12.177435     -0.671638     10.032016
  H     -11.753538     -2.101771      8.064297
  H     -11.087143     -2.868121      9.510936
  H      -8.746130     -1.985286      8.944572
  H      -9.430666     -1.230762      7.460558
  H      -9.150209     -5.364221      6.406294
  H      -7.100540     -6.416049      5.829649
  H      -6.269264     -4.873588      6.059041
  H      -7.916991     -7.138835      3.640374
  H      -9.121635     -5.902308      3.969985
  H      -9.049908     -6.594227      1.513484
  H      -7.418498     -5.937608      1.403667
  H      -8.390068     -3.924797      0.876226
  H      -9.995872     -4.458657      1.352541
  H      -9.663668     -3.815262      3.667557
  H      -9.033883     -2.483610      2.718631
  H      -7.491701     -3.007300      4.514212
  H      -6.732895     -3.343986      2.947903
  H      -2.909396      4.619713      8.024665
  H      -1.286367      4.249492      7.442552
  H      -1.788088      3.750322      9.069283
  H      -3.515105      2.182566      8.073498
  H      -2.976379      2.654441      6.449532
  H      -1.262368      1.239244      8.565395
  H      -0.693869      1.733916      6.938915
  H      -4.425204     -2.838585      6.191833
  H      -0.240948     -2.750512      5.668830
  H      -1.494636     -2.987802      4.475893
  H      -2.753326     -3.726980      7.865605
  H      -2.107063     -5.345033      7.983000
  H      -0.762240     -2.701136      8.655717
  H      -0.766856     -4.223491      9.529278
  H       1.409821     -4.302503      8.760299
  H       1.109657     -3.266019      7.392180
  H       0.333826     -6.231769      7.646178
  H       1.664779     -5.613587      6.655530
  H      -0.590531     -6.205569      5.488634
  H       0.209474     -4.721727      4.986322
  N      -4.879399     -2.773439      5.277014
  H      -5.871981     -2.799448      5.543792
  H      -4.700578     -1.835840      4.891842
  H      -2.958016     -1.666468      5.981064
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.328412814872
  N      -3.193786     -3.688410      2.311417
  C      -2.334963     -4.615179      1.561412
  C      -1.965196     -5.814466      2.404019
  N      -3.139866     -6.271666      3.173508
  C      -4.199924     -6.881909      2.349470
  C      -5.494543     -6.816657      3.127372
  N      -5.718399     -5.445452      3.620443
  Mo     -4.033269     -4.416666      3.965906
  N      -2.792912     -4.944865      5.439829
  C      -3.023680     -6.385845      5.633006
  C      -2.744132     -7.140429      4.322917
  H      -4.066412     -6.568946      5.947116
  H      -2.399332     -6.791600      6.441708
  H      -3.302476     -8.085245      4.278129
  H      -1.676752     -7.376288      4.222614
  H      -6.288852     -7.134126      2.445385
  H      -5.484691     -7.552340      3.951078
  H      -4.297607     -6.289235      1.435112
  H      -3.934455     -7.916808      2.074270
  H      -1.403477     -4.125786      1.256197
  H      -2.836469     -4.935943      0.636607
  H      -1.210615     -5.524072      3.144318
  H      -1.553389     -6.634144      1.788721
  C       0.452231      1.443958      1.988444
  C      -0.773452      2.337352      2.335454
  C      -1.418150      2.044511      3.716184
  O      -1.876705      0.669772      3.772170
  C      -3.110778      0.436008      3.210526
  O      -3.887101      1.285602      2.733766
  N      -3.395468     -0.913624      3.301136
  C      -4.355395     -1.513588      2.362587
  C      -3.715624     -2.583500      1.443312
  C      -4.825110     -3.113647      0.462232
  C      -4.647342     -2.643045     -0.967877
  C      -4.338439     -1.158013     -1.004579
  C      -3.034343     -0.785435     -0.247280
  C      -2.562234     -1.937844      0.619790
  C     -11.103682     -0.740790      9.616812
  C     -10.933590     -2.037910      8.860918
  C      -9.544362     -2.092601      8.215508
  O      -9.456483     -3.367572      7.530321
  C      -8.300527     -3.588814      6.887555
  O      -7.345468     -2.803023      6.867794
  N      -8.329116     -4.806308      6.265473
  C      -7.164471     -5.347123      5.594377
  C      -7.122682     -5.136765      4.051495
  C      -8.169711     -6.073981      3.411345
  C      -8.395502     -5.792966      1.926249
  C      -8.966143     -4.376395      1.714889
  C      -8.857903     -3.525868      2.983029
  C      -7.497579     -3.675974      3.645980
  C      -2.195532      3.889990      7.959234
  C      -2.697129      2.545688      7.456610
  C      -1.630180      1.472958      7.517177
  O      -2.199256      0.250069      6.992135
  C      -1.316135     -0.721662      6.649281
  O      -0.093179     -0.641818      6.779865
  N      -1.986065     -1.813570      6.183039
  C      -1.315802     -2.938750      5.584915
  C      -1.611788     -4.356813      6.149775
  C      -1.879856     -4.334905      7.679504
  C      -0.707520     -3.805140      8.540208
  C       0.687400     -4.152277      7.953585
  C       0.624595     -5.377398      7.046502
  C      -0.326183     -5.195409      5.844324
  H       1.242290      1.541370      2.768967
  H       0.902001      1.692870      0.995436
  H       0.165858      0.399002      1.938671
  H      -1.547597      2.261340      1.530135
  H      -0.470062      3.383938      2.377290
  H      -2.289207      2.727364      3.946381
  H      -0.661392      2.105158      4.555938
  H      -2.574979     -1.498134      3.496849
  H      -4.794481     -0.696656      1.764282
  H      -5.202688     -1.986422      2.896465
  H      -4.870322     -4.199074      0.497816
  H      -5.797027     -2.783892      0.820013
  H      -5.560850     -2.889267     -1.532756
  H      -3.829946     -3.173998     -1.446119
  H      -4.258941     -0.806395     -2.029012
  H      -5.193219     -0.655244     -0.565471
  H      -3.188632      0.120184      0.370846
  H      -2.211958     -0.527310     -0.963881
  H      -2.129277     -2.690978     -0.028171
  H      -1.755773     -1.596119      1.274158
  H     -10.994048      0.138159      8.952840
  H     -10.342209     -0.650059     10.410071
  H     -12.113574     -0.700654     10.077294
  H     -11.724092     -2.122344      8.090527
  H     -11.061141     -2.906201      9.538262
  H      -8.713387     -2.036673      8.959523
  H      -9.395078     -1.264526      7.477773
  H      -9.155114     -5.385925      6.393956
  H      -7.107657     -6.427217      5.803703
  H      -6.275490     -4.885941      6.049093
  H      -7.915503     -7.127373      3.589985
  H      -9.113726     -5.912273      3.952897
  H      -9.066035     -6.553610      1.498048
  H      -7.441842     -5.887500      1.390172
  H      -8.425872     -3.882530      0.907014
  H     -10.005954     -4.432916      1.397266
  H      -9.643927     -3.802981      3.691901
  H      -9.022953     -2.464008      2.751769
  H      -7.469891     -3.005866      4.508487
  H      -6.737433     -3.336598      2.940653
  H      -2.983868      4.651276      7.928470
  H      -1.367587      4.259301      7.353454
  H      -1.852416      3.813985      8.989117
  H      -3.552888      2.213870      8.051987
  H      -3.040487      2.638980      6.425382
  H      -1.307143      1.281859      8.548678
  H      -0.749279      1.745734      6.921753
  H      -4.429713     -2.837006      6.186961
  H      -0.248727     -2.733550      5.707174
  H      -1.487688     -2.971356      4.492148
  H      -2.781129     -3.737292      7.878711
  H      -2.130794     -5.361767      7.983384
  H      -0.792782     -2.702805      8.678978
  H      -0.809636     -4.248317      9.556819
  H       1.393989     -4.338339      8.775050
  H       1.092290     -3.292056      7.390501
  H       0.283041     -6.234052      7.647894
  H       1.622618     -5.645824      6.670857
  H      -0.596749     -6.191452      5.479855
  H       0.207827     -4.713492      5.013885
  N      -4.891355     -2.772499      5.275644
  H      -5.885828     -2.805477      5.546977
  H      -4.717775     -1.832732      4.892972
  H      -2.973199     -1.660507      5.995225
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.329624226164
  N      -3.195345     -3.678390      2.309607
  C      -2.338855     -4.602275      1.552909
  C      -1.959539     -5.801970      2.390539
  N      -3.128758     -6.268202      3.166027
  C      -4.189897     -6.886667      2.347305
  C      -5.482514     -6.826189      3.128496
  N      -5.709930     -5.452507      3.614575
  Mo     -4.030431     -4.417541      3.959882
  N      -2.789687     -4.941576      5.435677
  C      -3.015359     -6.383517      5.623514
  C      -2.723080     -7.133501      4.315452
  H      -4.058611     -6.571492      5.928352
  H      -2.394721     -6.789391      6.435209
  H      -3.268410     -8.086017      4.269178
  H      -1.652748     -7.356068      4.218053
  H      -6.278597     -7.151967      2.449714
  H      -5.465890     -7.557962      3.957758
  H      -4.294589     -6.297594      1.430001
  H      -3.921556     -7.921557      2.074383
  H      -1.410890     -4.110715      1.243034
  H      -2.844418     -4.921992      0.630433
  H      -1.202640     -5.510256      3.127256
  H      -1.546148     -6.616964      1.770191
  C       0.498154      1.372796      1.992619
  C      -0.695647      2.297218      2.348481
  C      -1.333086      2.007004      3.719671
  O      -1.825465      0.636982      3.774905
  C      -3.077005      0.429168      3.227104
  O      -3.846083      1.298853      2.765559
  N      -3.379957     -0.920313      3.305664
  C      -4.346669     -1.500887      2.369826
  C      -3.721854     -2.570278      1.448304
  C      -4.838160     -3.095738      0.484557
  C      -4.690070     -2.602746     -0.947726
  C      -4.394955     -1.108844     -0.977943
  C      -3.054071     -0.762529     -0.240102
  C      -2.577636     -1.929839      0.618065
  C     -11.041156     -0.751582      9.642118
  C     -10.895123     -2.050452      8.875340
  C      -9.519233     -2.125967      8.222711
  O      -9.450219     -3.396319      7.525373
  C      -8.296936     -3.615434      6.883242
  O      -7.337973     -2.821966      6.869721
  N      -8.334364     -4.827320      6.253532
  C      -7.168755     -5.364903      5.581790
  C      -7.117314     -5.142514      4.040015
  C      -8.164833     -6.071362      3.387630
  C      -8.394870     -5.768656      1.913985
  C      -8.960347     -4.351941      1.723468
  C      -8.840734     -3.514444      2.991652
  C      -7.483230     -3.677005      3.645457
  C      -2.288441      3.927898      7.857748
  C      -2.770747      2.562650      7.397179
  C      -1.685078      1.495195      7.494039
  O      -2.235927      0.255421      6.992909
  C      -1.337304     -0.712965      6.674081
  O      -0.114179     -0.622829      6.812473
  N      -2.002170     -1.813277      6.209307
  C      -1.316430     -2.932337      5.611173
  C      -1.618780     -4.356709      6.159520
  C      -1.901103     -4.347287      7.688037
  C      -0.738530     -3.811845      8.555196
  C       0.671614     -4.159418      7.962839
  C       0.601574     -5.384983      7.065676
  C      -0.331861     -5.196853      5.859371
  H       1.300440      1.446674      2.761570
  H       0.943222      1.622817      1.007443
  H       0.178871      0.326509      1.938146
  H      -1.480910      2.242366      1.557195
  H      -0.361122      3.343725      2.391476
  H      -2.181044      2.706076      3.955733
  H      -0.570044      2.050294      4.543683
  H      -2.567780     -1.518883      3.497049
  H      -4.774994     -0.678173      1.774315
  H      -5.195497     -1.966688      2.906308
  H      -4.865066     -4.189220      0.511210
  H      -5.809562     -2.774840      0.867730
  H      -5.608661     -2.839787     -1.498738
  H      -3.881072     -3.132564     -1.447762
  H      -4.352842     -0.743385     -2.024915
  H      -5.253795     -0.592932     -0.495509
  H      -3.176333      0.160327      0.383152
  H      -2.235681     -0.530608     -0.971309
  H      -2.155903     -2.690505     -0.039278
  H      -1.760153     -1.597446      1.270002
  H     -10.914960      0.120300      8.976701
  H     -10.289370     -0.672481     10.440812
  H     -12.039564     -0.691286     10.107318
  H     -11.680130     -2.123763      8.100504
  H     -11.035449     -2.915605      9.554835
  H      -8.695697     -2.083927      8.968314
  H      -9.357728     -1.302846      7.488064
  H      -9.164273     -5.406658      6.374333
  H      -7.116088     -6.446724      5.782750
  H      -6.280803     -4.908140      6.044391
  H      -7.911638     -7.123476      3.547359
  H      -9.104739     -5.923112      3.931656
  H      -9.068003     -6.522259      1.478565
  H      -7.445378     -5.855553      1.376252
  H      -8.427019     -3.849384      0.922127
  H      -9.997452     -4.406878      1.413986
  H      -9.623670     -3.794141      3.699422
  H      -8.998769     -2.450020      2.768954
  H      -7.448347     -3.014844      4.509800
  H      -6.724511     -3.334766      2.942609
  H      -3.091602      4.690347      7.790190
  H      -1.456248      4.269645      7.242974
  H      -1.949399      3.893340      8.900948
  H      -3.621597      2.251398      8.002113
  H      -3.116634      2.617625      6.361561
  H      -1.362143      1.335533      8.535891
  H      -0.800998      1.753991      6.896921
  H      -4.430426     -2.844498      6.182417
  H      -0.250489     -2.721554      5.755657
  H      -1.468133     -2.960326      4.512441
  H      -2.812208     -3.755831      7.888775
  H      -2.142580     -5.383891      7.985654
  H      -0.832891     -2.695817      8.695571
  H      -0.852511     -4.264557      9.578213
  H       1.395941     -4.346331      8.791668
  H       1.076925     -3.296245      7.376879
  H       0.247026     -6.227327      7.667228
  H       1.592966     -5.666973      6.699560
  H      -0.597520     -6.187384      5.487544
  H       0.210196     -4.713211      5.040682
  N      -4.901052     -2.780760      5.274567
  H      -5.897394     -2.820338      5.551619
  H      -4.732717     -1.839047      4.894579
  H      -2.984794     -1.660838      6.013252
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.331835754217
  N      -3.197111     -3.676076      2.307768
  C      -2.344247     -4.600327      1.545082
  C      -1.958769     -5.798092      2.383142
  N      -3.124024     -6.269431      3.165001
  C      -4.187932     -6.895428      2.350954
  C      -5.479058     -6.833853      3.134424
  N      -5.704152     -5.456986      3.612905
  Mo     -4.026781     -4.419034      3.957479
  N      -2.786080     -4.936690      5.437558
  C      -3.008801     -6.379863      5.623970
  C      -2.711218     -7.129785      4.317253
  H      -4.052189     -6.570678      5.924929
  H      -2.388997     -6.785061      6.437145
  H      -3.249637     -8.086861      4.272984
  H      -1.639754     -7.345136      4.221005
  H      -6.277998     -7.165777      2.458249
  H      -5.459342     -7.559834      3.969996
  H      -4.295914     -6.312491      1.428451
  H      -3.921025     -7.931618      2.082950
  H      -1.416337     -4.108776      1.228465
  H      -2.856383     -4.921713      0.623225
  H      -1.199490     -5.503903      3.117247
  H      -1.545513     -6.610527      1.760113
  C       0.496205      1.333813      1.943036
  C      -0.679656      2.266139      2.331127
  C      -1.288998      1.969932      3.715647
  O      -1.792281      0.606318      3.769029
  C      -3.050167      0.418403      3.235752
  O      -3.812011      1.300256      2.786829
  N      -3.363248     -0.928323      3.307216
  C      -4.336953     -1.492614      2.376292
  C      -3.725985     -2.563249      1.452858
  C      -4.849861     -3.081492      0.502596
  C      -4.727028     -2.577403     -0.926995
  C      -4.423793     -1.080469     -0.947035
  C      -3.068921     -0.752375     -0.234610
  C      -2.590470     -1.928078      0.617224
  C     -11.018029     -0.771713      9.662618
  C     -10.881433     -2.070043      8.889086
  C      -9.509963     -2.154595      8.235663
  O      -9.447516     -3.418607      7.529291
  C      -8.293256     -3.640303      6.886562
  O      -7.329881     -2.852057      6.879758
  N      -8.335781     -4.839852      6.247132
  C      -7.171799     -5.377133      5.574233
  C      -7.112589     -5.140210      4.034205
  C      -8.164515     -6.054149      3.369182
  C      -8.375474     -5.740413      1.890785
  C      -8.924281     -4.310463      1.692958
  C      -8.815348     -3.486093      2.973149
  C      -7.463033     -3.667657      3.650558
  C      -2.325651      3.938346      7.817077
  C      -2.803649      2.566321      7.369014
  C      -1.714871      1.510253      7.478049
  O      -2.255519      0.260363      6.991890
  C      -1.348161     -0.706833      6.689689
  O      -0.127517     -0.609086      6.827845
  N      -2.009521     -1.814276      6.231349
  C      -1.312671     -2.928910      5.635252
  C      -1.621923     -4.354770      6.171322
  C      -1.912791     -4.347735      7.695069
  C      -0.755499     -3.806023      8.562490
  C       0.656744     -4.155258      7.982436
  C       0.583150     -5.385714      7.096340
  C      -0.334362     -5.196823      5.881054
  H       1.311775      1.390609      2.697072
  H       0.920443      1.589413      0.948673
  H       0.169627      0.292871      1.887084
  H      -1.479046      2.227383      1.554747
  H      -0.337454      3.306600      2.373576
  H      -2.123835      2.677970      3.974791
  H      -0.509085      1.995303      4.525976
  H      -2.557538     -1.536205      3.492671
  H      -4.756477     -0.665066      1.783637
  H      -5.187126     -1.951405      2.916655
  H      -4.869372     -4.177000      0.516431
  H      -5.813449     -2.764301      0.907652
  H      -5.655515     -2.800329     -1.466358
  H      -3.933413     -3.116754     -1.447629
  H      -4.405807     -0.712556     -1.988124
  H      -5.262066     -0.551960     -0.442805
  H      -3.167407      0.176079      0.382550
  H      -2.264209     -0.535389     -0.975639
  H      -2.179284     -2.694818     -0.043906
  H      -1.765839     -1.601052      1.264099
  H     -10.888258      0.102994      8.997356
  H     -10.264720     -0.698421     10.463471
  H     -12.014161     -0.709120     10.130837
  H     -11.662936     -2.136450      8.111134
  H     -11.028709     -2.935001      9.567423
  H      -8.693034     -2.122973      8.981991
  H      -9.340266     -1.333061      7.507320
  H      -9.169666     -5.412624      6.361790
  H      -7.127028     -6.460460      5.765553
  H      -6.282668     -4.929657      6.043310
  H      -7.921864     -7.110646      3.529152
  H      -9.110636     -5.897714      3.906166
  H      -9.054321     -6.483955      1.448403
  H      -7.417790     -5.839854      1.360152
  H      -8.365160     -3.806357      0.895110
  H      -9.967443     -4.346445      1.364331
  H      -9.616562     -3.764191      3.671261
  H      -8.961072     -2.418342      2.752652
  H      -7.438108     -3.019431      4.528250
  H      -6.683952     -3.318386      2.963351
  H      -3.129809      4.694696      7.737313
  H      -1.491166      4.275634      7.203714
  H      -1.990061      3.918192      8.860883
  H      -3.654179      2.257274      7.972278
  H      -3.147020      2.608191      6.334024
  H      -1.389396      1.368049      8.516764
  H      -0.836158      1.768475      6.881487
  H      -4.419375     -2.852625      6.177723
  H      -0.248940     -2.716188      5.799787
  H      -1.448291     -2.952104      4.533880
  H      -2.829795     -3.762118      7.891272
  H      -2.145282     -5.386842      7.993443
  H      -0.853277     -2.694556      8.689985
  H      -0.871657     -4.249454      9.583934
  H       1.383965     -4.332418      8.817312
  H       1.062761     -3.297521      7.386321
  H       0.216305     -6.217682      7.698567
  H       1.572305     -5.678078      6.743363
  H      -0.598161     -6.185997      5.504617
  H       0.217091     -4.712531      5.069587
  N      -4.901464     -2.788586      5.275668
  H      -5.896956     -2.833072      5.560728
  H      -4.738220     -1.843577      4.899971
  H      -2.988089     -1.661467      6.029165
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.333999234452
  N      -3.200948     -3.667642      2.296644
  C      -2.351799     -4.593250      1.529329
  C      -1.959597     -5.788325      2.369819
  N      -3.121566     -6.264607      3.156686
  C      -4.186460     -6.897034      2.346727
  C      -5.477927     -6.833565      3.130741
  N      -5.701981     -5.454411      3.604192
  Mo     -4.025514     -4.414711      3.947275
  N      -2.783473     -4.923987      5.432458
  C      -3.002899     -6.368411      5.617860
  C      -2.703335     -7.119299      4.311654
  H      -4.045833     -6.562299      5.918303
  H      -2.381106     -6.772850      6.430771
  H      -3.237619     -8.078719      4.271115
  H      -1.631627     -7.331112      4.214275
  H      -6.278419     -7.168416      2.455368
  H      -5.457352     -7.555980      3.970948
  H      -4.296076     -6.320045      1.419388
  H      -3.919815     -7.934440      2.083880
  H      -1.423900     -4.102087      1.204533
  H      -2.871287     -4.917510      0.609120
  H      -1.199210     -5.489910      3.101714
  H      -1.544641     -6.598845      1.745900
  C       0.568172      1.257647      1.939682
  C      -0.573305      2.218225      2.338317
  C      -1.179445      1.929002      3.711714
  O      -1.725871      0.573049      3.764094
  C      -2.993756      0.410737      3.235842
  O      -3.728403      1.308442      2.792305
  N      -3.337604     -0.930994      3.302013
  C      -4.327091     -1.477605      2.375030
  C      -3.735174     -2.555166      1.443562
  C      -4.880447     -3.071790      0.508911
  C      -4.787158     -2.564090     -0.922464
  C      -4.467945     -1.071739     -0.936635
  C      -3.097149     -0.751522     -0.257379
  C      -2.607022     -1.926203      0.586443
  C     -11.007781     -0.846126      9.718516
  C     -10.873712     -2.120430      8.924305
  C      -9.499470     -2.191239      8.262241
  O      -9.441896     -3.446600      7.540273
  C      -8.285210     -3.670418      6.897018
  O      -7.314388     -2.890851      6.904196
  N      -8.334670     -4.853837      6.240965
  C      -7.173584     -5.390058      5.562464
  C      -7.110269     -5.135972      4.025602
  C      -8.165039     -6.038003      3.348375
  C      -8.371397     -5.705780      1.874897
  C      -8.910672     -4.269885      1.689503
  C      -8.799605     -3.460014      2.977554
  C      -7.450582     -3.657153      3.659572
  C      -2.390350      3.967247      7.770238
  C      -2.863728      2.586886      7.314645
  C      -1.759920      1.541326      7.458436
  O      -2.286345      0.277763      6.978607
  C      -1.365608     -0.686948      6.700470
  O      -0.149931     -0.578355      6.839563
  N      -2.021909     -1.805455      6.251296
  C      -1.310295     -2.915578      5.659119
  C      -1.629131     -4.343685      6.179676
  C      -1.933560     -4.334612      7.696408
  C      -0.784446     -3.778139      8.562033
  C       0.628803     -4.136009      8.010248
  C       0.556077     -5.377568      7.138851
  C      -0.338845     -5.187539      5.906507
  H       1.394990      1.290583      2.678282
  H       0.988925      1.514166      0.954005
  H       0.206585      0.218922      1.879867
  H      -1.383302      2.199236      1.579835
  H      -0.196313      3.255313      2.378388
  H      -1.988513      2.655306      3.976285
  H      -0.392936      1.936298      4.504456
  H      -2.545796     -1.558817      3.489959
  H      -4.738631     -0.641404      1.788057
  H      -5.181159     -1.926618      2.918064
  H      -4.898627     -4.163292      0.514542
  H      -5.836412     -2.760828      0.935344
  H      -5.736063     -2.776273     -1.446342
  H      -4.007071     -3.109196     -1.467678
  H      -4.470362     -0.701262     -1.966038
  H      -5.282356     -0.545420     -0.414407
  H      -3.175204      0.170664      0.362217
  H      -2.310480     -0.538280     -1.020575
  H      -2.208843     -2.695119     -0.086301
  H      -1.766802     -1.601045      1.221960
  H     -10.883920      0.041318      9.073357
  H     -10.243698     -0.791022     10.506679
  H     -12.006322     -0.797008     10.195324
  H     -11.661596     -2.168684      8.157232
  H     -11.018419     -2.995827      9.582193
  H      -8.672137     -2.171268      9.004025
  H      -9.334529     -1.354779      7.544019
  H      -9.175162     -5.418043      6.345861
  H      -7.137172     -6.475509      5.741315
  H      -6.282240     -4.953015      6.036825
  H      -7.927236     -7.096066      3.496063
  H      -9.110665     -5.885260      3.885075
  H      -9.053827     -6.440402      1.423756
  H      -7.413184     -5.805633      1.345566
  H      -8.345390     -3.759557      0.897197
  H      -9.955234     -4.296215      1.357928
  H      -9.606367     -3.740127      3.670685
  H      -8.937416     -2.389225      2.765785
  H      -7.426581     -3.022181      4.547206
  H      -6.663274     -3.300342      2.982880
  H      -3.203323      4.718241      7.659422
  H      -1.526545      4.300982      7.168464
  H      -2.076841      3.960722      8.838909
  H      -3.739054      2.278506      7.907504
  H      -3.188734      2.617552      6.256927
  H      -1.444521      1.421349      8.512345
  H      -0.867286      1.796543      6.868193
  H      -4.400029     -2.854093      6.161159
  H      -0.250606     -2.700569      5.851670
  H      -1.422453     -2.932537      4.554061
  H      -2.858833     -3.756846      7.882020
  H      -2.153479     -5.376252      8.000879
  H      -0.883447     -2.675489      8.659754
  H      -0.905788     -4.196701      9.582270
  H       1.348127     -4.299406      8.856385
  H       1.041924     -3.288870      7.407561
  H       0.172086     -6.202491      7.743137
  H       1.548472     -5.680447      6.806265
  H      -0.599077     -6.176001      5.521238
  H       0.228217     -4.700078      5.104171
  N      -4.901653     -2.790469      5.270072
  H      -5.894222     -2.843952      5.570509
  H      -4.748604     -1.840895      4.899397
  H      -2.996912     -1.651912      6.042351
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.335453329365
  N      -3.194728     -3.661604      2.281877
  C      -2.346897     -4.587051      1.508908
  C      -1.945694     -5.782231      2.350237
  N      -3.105466     -6.266111      3.141596
  C      -4.170088     -6.902581      2.334834
  C      -5.464764     -6.841876      3.120397
  N      -5.691454     -5.462070      3.591854
  Mo     -4.014701     -4.419970      3.932707
  N      -2.766506     -4.922783      5.420472
  C      -2.980877     -6.368190      5.603251
  C      -2.681935     -7.118128      4.296678
  H      -4.022490     -6.567238      5.906291
  H      -2.354523     -6.773220      6.413194
  H      -3.214541     -8.077543      4.260249
  H      -1.609860     -7.329894      4.195644
  H      -6.266212     -7.178360      2.445198
  H      -5.441556     -7.563978      3.963879
  H      -4.282639     -6.327347      1.404656
  H      -3.900273     -7.939662      2.073408
  H      -1.419031     -4.096020      1.176950
  H      -2.872281     -4.911009      0.589933
  H      -1.184175     -5.480878      3.079767
  H      -1.527088     -6.589346      1.724498
  C       0.588964      1.203875      1.934386
  C      -0.521999      2.185612      2.354160
  C      -1.117185      1.886864      3.720561
  O      -1.686345      0.538642      3.767069
  C      -2.947574      0.394844      3.237458
  O      -3.651811      1.299567      2.795634
  N      -3.311719     -0.940330      3.297898
  C      -4.312564     -1.468732      2.373221
  C      -3.739099     -2.550565      1.430992
  C      -4.908705     -3.067916      0.511386
  C      -4.849518     -2.546739     -0.929592
  C      -4.527550     -1.056418     -0.939272
  C      -3.142977     -0.748389     -0.289272
  C      -2.624267     -1.923604      0.544715
  C     -11.027100     -0.817765      9.735446
  C     -10.879762     -2.099083      8.915435
  C      -9.501570     -2.195382      8.289037
  O      -9.438070     -3.461300      7.545335
  C      -8.268176     -3.710129      6.909709
  O      -7.284973     -2.947361      6.945381
  N      -8.320186     -4.882353      6.232591
  C      -7.161266     -5.419413      5.548551
  C      -7.097435     -5.146430      4.016979
  C      -8.155343     -6.036152      3.327200
  C      -8.369204     -5.675844      1.870283
  C      -8.901942     -4.241197      1.718449
  C      -8.774554     -3.448502      3.008843
  C      -7.428929     -3.661471      3.675635
  C      -2.436434      3.969400      7.758063
  C      -2.901013      2.582284      7.309490
  C      -1.801109      1.560486      7.445849
  O      -2.311781      0.285640      6.977839
  C      -1.380327     -0.672377      6.716191
  O      -0.174825     -0.548469      6.860259
  N      -2.028117     -1.805129      6.271758
  C      -1.298383     -2.907855      5.681635
  C      -1.625081     -4.341562      6.182793
  C      -1.947477     -4.331271      7.692170
  C      -0.812295     -3.753082      8.558442
  C       0.606317     -4.117928      8.038682
  C       0.543119     -5.376349      7.183978
  C      -0.326613     -5.184284      5.930061
  H       1.425163      1.207495      2.661942
  H       0.999374      1.472372      0.953124
  H       0.203843      0.167383      1.862988
  H      -1.341333      2.192826      1.608432
  H      -0.121315      3.219402      2.401184
  H      -1.904196      2.619924      3.994532
  H      -0.329257      1.874390      4.497818
  H      -2.532876     -1.583135      3.487864
  H      -4.716299     -0.625837      1.792091
  H      -5.167591     -1.906872      2.915288
  H      -4.918459     -4.159077      0.511890
  H      -5.865583     -2.769413      0.962585
  H      -5.820193     -2.748741     -1.436370
  H      -4.077051     -3.090411     -1.505519
  H      -4.550888     -0.672315     -1.964248
  H      -5.327197     -0.539119     -0.395252
  H      -3.207350      0.155816      0.340228
  H      -2.384279     -0.530982     -1.077322
  H      -2.237706     -2.690724     -0.150879
  H      -1.762687     -1.603773      1.170188
  H     -10.887111      0.073374      9.117023
  H     -10.286939     -0.782455     10.543433
  H     -12.026652     -0.748344     10.185552
  H     -11.646418     -2.128039      8.127700
  H     -11.039756     -2.980134      9.548244
  H      -8.693628     -2.193138      9.054452
  H      -9.319215     -1.353896      7.591637
  H      -9.171170     -5.429884      6.320056
  H      -7.134585     -6.507652      5.712532
  H      -6.266589     -4.994034      6.026290
  H      -7.920786     -7.093012      3.449540
  H      -9.093481     -5.896744      3.868674
  H      -9.054003     -6.400537      1.407347
  H      -7.417982     -5.764149      1.338600
  H      -8.349782     -3.720042      0.936197
  H      -9.941523     -4.265972      1.400105
  H      -9.574663     -3.732570      3.700494
  H      -8.905020     -2.374673      2.812495
  H      -7.394488     -3.039003      4.568466
  H      -6.645642     -3.298405      3.004121
  H      -3.239841      4.699293      7.666563
  H      -1.598700      4.323278      7.158489
  H      -2.109816      3.966120      8.798362
  H      -3.762138      2.261153      7.896559
  H      -3.229004      2.606972      6.266584
  H      -1.478346      1.454930      8.482267
  H      -0.927295      1.829160      6.857644
  H      -4.365540     -2.866619      6.141983
  H      -0.245697     -2.687809      5.907549
  H      -1.379858     -2.915581      4.572571
  H      -2.884895     -3.765540      7.865230
  H      -2.149837     -5.377614      8.003153
  H      -0.915151     -2.657488      8.623665
  H      -0.944484     -4.146028      9.578516
  H       1.314273     -4.263689      8.895981
  H       1.024906     -3.280118      7.429205
  H       0.138523     -6.200353      7.789713
  H       1.546626     -5.687684      6.876011
  H      -0.578536     -6.173298      5.532664
  H       0.258025     -4.688059      5.138744
  N      -4.891193     -2.802976      5.264363
  H      -5.878352     -2.870349      5.584799
  H      -4.752150     -1.848562      4.899894
  H      -3.000910     -1.651296      6.059328
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.334370075271
  N      -3.187275     -3.658029      2.283007
  C      -2.339190     -4.580638      1.505993
  C      -1.933227     -5.778968      2.340608
  N      -3.090916     -6.269956      3.132774
  C      -4.152055     -6.907821      2.326022
  C      -5.448986     -6.849359      3.108384
  N      -5.678924     -5.469998      3.583377
  Mo     -4.004893     -4.427907      3.928246
  N      -2.754984     -4.928021      5.415636
  C      -2.963139     -6.375466      5.592954
  C      -2.664758     -7.121578      4.284072
  H      -4.002766     -6.581036      5.899238
  H      -2.331751     -6.781975      6.398725
  H      -3.195363     -8.078536      4.247552
  H      -1.594704     -7.334232      4.178834
  H      -6.246073     -7.183746      2.430701
  H      -5.427304     -7.573952      3.948411
  H      -4.264758     -6.333220      1.397308
  H      -3.878807     -7.943679      2.063168
  H      -1.414818     -4.088970      1.175692
  H      -2.862254     -4.900613      0.588153
  H      -1.172495     -5.479617      3.068880
  H      -1.511875     -6.580729      1.709749
  C       0.546843      1.198916      1.867983
  C      -0.558061      2.150398      2.322681
  C      -1.125025      1.844018      3.713720
  O      -1.686122      0.508477      3.764373
  C      -2.928072      0.373361      3.240866
  O      -3.607580      1.273067      2.801271
  N      -3.299885     -0.951723      3.299793
  C      -4.297770     -1.464918      2.381323
  C      -3.735201     -2.541430      1.440535
  C      -4.901045     -3.054272      0.535269
  C      -4.853504     -2.527226     -0.899284
  C      -4.541505     -1.030375     -0.925213
  C      -3.169296     -0.739079     -0.294869
  C      -2.641064     -1.910122      0.549109
  C     -10.994747     -0.753891      9.735973
  C     -10.858494     -2.057975      8.908611
  C      -9.489357     -2.195066      8.303957
  O      -9.431819     -3.461633      7.547012
  C      -8.255138     -3.735703      6.916325
  O      -7.262507     -2.993738      6.964551
  N      -8.311260     -4.902917      6.223730
  C      -7.154616     -5.443939      5.536309
  C      -7.085346     -5.153516      4.008336
  C      -8.148302     -6.026855      3.305403
  C      -8.358123     -5.643232      1.858358
  C      -8.881942     -4.207772      1.730034
  C      -8.746069     -3.431725      3.024972
  C      -7.405176     -3.662360      3.686458
  C      -2.492657      3.971651      7.744649
  C      -2.949557      2.587858      7.273691
  C      -1.833796      1.560755      7.456025
  O      -2.332937      0.283913      6.978859
  C      -1.388390     -0.669447      6.733452
  O      -0.183348     -0.534927      6.886034
  N      -2.032644     -1.812629      6.293552
  C      -1.288881     -2.909502      5.708244
  C      -1.621231     -4.349983      6.190351
  C      -1.956219     -4.348884      7.697055
  C      -0.835800     -3.774330      8.580086
  C       0.576886     -4.143358      8.065485
  C       0.540608     -5.401044      7.200363
  C      -0.314613     -5.189625      5.940974
  H       1.382615      1.204280      2.570313
  H       0.935236      1.465970      0.867375
  H       0.179280      0.186246      1.815067
  H      -1.378493      2.159025      1.595250
  H      -0.174570      3.164870      2.355902
  H      -1.907727      2.571184      4.009787
  H      -0.325872      1.821059      4.481594
  H      -2.532854     -1.596968      3.491210
  H      -4.690371     -0.622324      1.800435
  H      -5.151392     -1.894207      2.924386
  H      -4.905467     -4.152538      0.532802
  H      -5.850214     -2.752358      0.998259
  H      -5.814531     -2.728367     -1.390598
  H      -4.094696     -3.071469     -1.475933
  H      -4.578308     -0.638857     -1.954364
  H      -5.331727     -0.501455     -0.375507
  H      -3.224381      0.154892      0.315498
  H      -2.437482     -0.528299     -1.087024
  H      -2.251732     -2.672826     -0.135891
  H      -1.791288     -1.586882      1.168570
  H     -10.833015      0.132594      9.115502
  H     -10.274119     -0.725583     10.566774
  H     -11.987571     -0.656742     10.171313
  H     -11.605087     -2.079714      8.097529
  H     -11.040781     -2.934023      9.544498
  H      -8.712043     -2.212016      9.083148
  H      -9.278984     -1.366947      7.621227
  H      -9.169885     -5.436125      6.298183
  H      -7.139661     -6.533851      5.687827
  H      -6.256556     -5.032917      6.019465
  H      -7.922604     -7.084884      3.411993
  H      -9.084564     -5.890246      3.846709
  H      -9.044868     -6.356970      1.382416
  H      -7.407821     -5.725322      1.329926
  H      -8.334366     -3.678462      0.957896
  H      -9.917635     -4.227682      1.417131
  H      -9.545976     -3.718093      3.712390
  H      -8.867466     -2.355126      2.841050
  H      -7.365497     -3.051685      4.584940
  H      -6.620357     -3.295122      3.022349
  H      -3.302755      4.706147      7.622480
  H      -1.619301      4.321364      7.163529
  H      -2.198634      3.963889      8.811618
  H      -3.850037      2.272150      7.841448
  H      -3.242876      2.616773      6.198365
  H      -1.538057      1.460710      8.522165
  H      -0.926574      1.822403      6.881259
  H      -4.339913     -2.883781      6.137819
  H      -0.242250     -2.685150      5.962394
  H      -1.344912     -2.909260      4.595220
  H      -2.890914     -3.787614      7.864221
  H      -2.158004     -5.393610      8.001023
  H      -0.936102     -2.675774      8.646268
  H      -0.978469     -4.171028      9.607471
  H       1.259493     -4.287286      8.914544
  H       0.992727     -3.312624      7.475129
  H       0.129321     -6.246405      7.794993
  H       1.565678     -5.703031      6.898196
  H      -0.557609     -6.171530      5.525242
  H       0.280061     -4.680537      5.162810
  N      -4.881784     -2.819391      5.267893
  H      -5.867535     -2.896487      5.600994
  H      -4.750165     -1.860511      4.907838
  H      -3.001844     -1.658161      6.079063
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.334341071018
  N      -3.194969     -3.655617      2.283121
  C      -2.346908     -4.579445      1.511402
  C      -1.942648     -5.777285      2.345902
  N      -3.100046     -6.267773      3.137209
  C      -4.158657     -6.908732      2.330523
  C      -5.456139     -6.847422      3.108105
  N      -5.685991     -5.466392      3.581448
  Mo     -4.012781     -4.422528      3.927097
  N      -2.763761     -4.916436      5.416978
  C      -2.969305     -6.365730      5.597969
  C      -2.674617     -7.116182      4.289441
  H      -4.007565     -6.573473      5.908984
  H      -2.334409     -6.769903      6.402521
  H      -3.206922     -8.070941      4.255519
  H      -1.607142     -7.331970      4.182631
  H      -6.248871     -7.181729      2.429224
  H      -5.438310     -7.570936      3.946268
  H      -4.269046     -6.337187      1.401761
  H      -3.885194     -7.945586      2.070242
  H      -1.425407     -4.087445      1.184836
  H      -2.864445     -4.900975      0.595534
  H      -1.183483     -5.477519      3.074340
  H      -1.521035     -6.579363      1.715580
  C       0.567069      1.155744      1.910443
  C      -0.517856      2.135693      2.343243
  C      -1.110117      1.824886      3.706446
  O      -1.687181      0.495830      3.758704
  C      -2.912694      0.364521      3.229734
  O      -3.565971      1.260971      2.785465
  N      -3.302082     -0.953168      3.288849
  C      -4.299351     -1.462951      2.376576
  C      -3.740932     -2.541788      1.438938
  C      -4.901910     -3.062204      0.541522
  C      -4.857344     -2.527908     -0.890030
  C      -4.561542     -1.028609     -0.931513
  C      -3.188517     -0.743041     -0.308785
  C      -2.654366     -1.909112      0.540724
  C     -10.954284     -0.835281      9.787078
  C     -10.840186     -2.105343      8.954311
  C      -9.469739     -2.219586      8.319465
  O      -9.427452     -3.458439      7.556447
  C      -8.258438     -3.722677      6.919422
  O      -7.265800     -2.987867      6.959509
  N      -8.320858     -4.888508      6.221660
  C      -7.166649     -5.435019      5.533158
  C      -7.093739     -5.144042      4.003998
  C      -8.159574     -6.010916      3.297939
  C      -8.342401     -5.639306      1.832800
  C      -8.854839     -4.191567      1.676576
  C      -8.743184     -3.412108      2.982265
  C      -7.407145     -3.650669      3.679318
  C      -2.484972      3.985129      7.702447
  C      -2.944535      2.603351      7.249683
  C      -1.838528      1.570455      7.437399
  O      -2.340356      0.296997      6.967375
  C      -1.396431     -0.658243      6.724188
  O      -0.189452     -0.524246      6.878988
  N      -2.041491     -1.802200      6.288982
  C      -1.294893     -2.898735      5.710953
  C      -1.630013     -4.336695      6.193320
  C      -1.971738     -4.330270      7.697319
  C      -0.859198     -3.757040      8.593875
  C       0.551609     -4.122788      8.084208
  C       0.538745     -5.384061      7.213097
  C      -0.317808     -5.172716      5.949416
  H       1.398229      1.140042      2.625290
  H       0.972133      1.429059      0.927056
  H       0.172650      0.136404      1.843324
  H      -1.330824      2.165005      1.605496
  H      -0.107727      3.155224      2.389762
  H      -1.875784      2.546520      3.978758
  H      -0.338730      1.798918      4.472969
  H      -2.546993     -1.601490      3.486925
  H      -4.687107     -0.622531      1.795429
  H      -5.153927     -1.886455      2.923476
  H      -4.896340     -4.166203      0.543200
  H      -5.853702     -2.769219      1.005723
  H      -5.807852     -2.737761     -1.371790
  H      -4.099463     -3.059380     -1.461629
  H      -4.606478     -0.625525     -1.975203
  H      -5.360911     -0.503280     -0.373130
  H      -3.239135      0.147265      0.298018
  H      -2.465427     -0.535813     -1.106806
  H      -2.262889     -2.666958     -0.138837
  H      -1.810759     -1.582786      1.155752
  H     -10.795093      0.059278      9.168999
  H     -10.212679     -0.820513     10.595326
  H     -11.949688     -0.758282     10.247147
  H     -11.603966     -2.113777      8.164699
  H     -11.022042     -2.987161      9.587519
  H      -8.678952     -2.250043      9.077221
  H      -9.260551     -1.383645      7.640643
  H      -9.178799     -5.422966      6.297562
  H      -7.157700     -6.525018      5.683851
  H      -6.266171     -5.031309      6.017708
  H      -7.945091     -7.075650      3.425405
  H      -9.107377     -5.849576      3.828199
  H      -9.029972     -6.350628      1.354439
  H      -7.379213     -5.741073      1.315504
  H      -8.277150     -3.671942      0.902839
  H      -9.895726     -4.194963      1.337295
  H      -9.565135     -3.690633      3.659794
  H      -8.858611     -2.334608      2.790224
  H      -7.386782     -3.043504      4.587538
  H      -6.600266     -3.282707      3.030225
  H      -3.283614      4.721122      7.587981
  H      -1.627774      4.331168      7.116041
  H      -2.183398      3.977328      8.751181
  H      -3.839145      2.296854      7.820036
  H      -3.237213      2.629626      6.182008
  H      -1.547425      1.468823      8.502360
  H      -0.929133      1.827080      6.863883
  H      -4.342003     -2.876036      6.132944
  H      -0.250037     -2.673942      5.973335
  H      -1.343285     -2.900529      4.598612
  H      -2.901487     -3.768599      7.854591
  H      -2.180324     -5.368390      8.000137
  H      -0.956778     -2.655644      8.667693
  H      -1.010259     -4.159821      9.623454
  H       1.216178     -4.264336      8.926490
  H       0.964512     -3.291810      7.512167
  H       0.131489     -6.248714      7.803444
  H       1.581397     -5.671997      6.913800
  H      -0.557835     -6.157220      5.532581
  H       0.278564     -4.658955      5.169326
  N      -4.886400     -2.811981      5.262574
  H      -5.873261     -2.886712      5.597928
  H      -4.754306     -1.853543      4.900245
  H      -3.010034     -1.647504      6.074389
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.334497125184
  N      -3.201052     -3.661652      2.275781
  C      -2.350188     -4.582217      1.504182
  C      -1.944971     -5.780620      2.343077
  N      -3.104301     -6.269330      3.131840
  C      -4.162149     -6.904606      2.322474
  C      -5.460175     -6.849462      3.101963
  N      -5.694853     -5.474250      3.586699
  Mo     -4.017401     -4.426887      3.926545
  N      -2.758436     -4.923672      5.411066
  C      -2.964463     -6.372008      5.594274
  C      -2.679779     -7.121864      4.282920
  H      -4.001310     -6.578789      5.913849
  H      -2.323874     -6.775598      6.394920
  H      -3.217839     -8.074762      4.250511
  H      -1.611380     -7.341317      4.172162
  H      -6.251311     -7.176372      2.420973
  H      -5.442048     -7.581563      3.932109
  H      -4.273266     -6.325102      1.398926
  H      -3.884951     -7.939154      2.056173
  H      -1.426795     -4.086618      1.176005
  H      -2.870222     -4.904250      0.587344
  H      -1.185325     -5.478162      3.072600
  H      -1.522489     -6.585940      1.717062
  C       0.535026      1.209399      1.984716
  C      -0.554180      2.184227      2.371767
  C      -1.169746      1.859070      3.708507
  O      -1.719876      0.519435      3.760421
  C      -2.958511      0.376185      3.229719
  O      -3.658423      1.277251      2.786523
  N      -3.321495     -0.951488      3.287852
  C      -4.320032     -1.475107      2.370130
  C      -3.752498     -2.551354      1.429194
  C      -4.912763     -3.074257      0.522327
  C      -4.853144     -2.546808     -0.916657
  C      -4.557560     -1.049108     -0.955167
  C      -3.195435     -0.748540     -0.312871
  C      -2.663484     -1.910908      0.537128
  C     -10.943459     -0.740383      9.737126
  C     -10.830407     -2.050701      8.928566
  C      -9.469078     -2.191944      8.305949
  O      -9.424510     -3.434375      7.554536
  C      -8.255474     -3.701491      6.923497
  O      -7.266894     -2.964553      6.956383
  N      -8.313591     -4.886712      6.236759
  C      -7.159754     -5.435444      5.548535
  C      -7.099642     -5.162131      4.016696
  C      -8.158582     -6.049570      3.325873
  C      -8.334111     -5.714516      1.839221
  C      -8.865177     -4.269734      1.648660
  C      -8.777226     -3.465164      2.956606
  C      -7.434258     -3.676616      3.673269
  C      -2.401723      3.958095      7.791167
  C      -2.878601      2.593482      7.310801
  C      -1.791095      1.543982      7.474631
  O      -2.312833      0.289347      6.973128
  C      -1.383867     -0.667998      6.706047
  O      -0.181861     -0.539339      6.856346
  N      -2.027090     -1.804530      6.263770
  C      -1.291488     -2.904713      5.682128
  C      -1.621521     -4.336105      6.179142
  C      -1.962770     -4.315176      7.679777
  C      -0.849048     -3.743182      8.579180
  C       0.558262     -4.110828      8.078903
  C       0.550743     -5.373678      7.202295
  C      -0.309160     -5.167057      5.939830
  H       1.338924      1.195364      2.729211
  H       0.961104      1.498510      1.020053
  H       0.151833      0.174912      1.904020
  H      -1.341308      2.210273      1.610765
  H      -0.155528      3.214411      2.427577
  H      -1.941633      2.563684      3.948618
  H      -0.431541      1.846616      4.490027
  H      -2.551150     -1.589288      3.480822
  H      -4.720712     -0.638052      1.789315
  H      -5.171616     -1.903290      2.915529
  H      -4.911662     -4.177740      0.534418
  H      -5.873786     -2.775891      0.975140
  H      -5.802441     -2.761889     -1.410987
  H      -4.082176     -3.078649     -1.480201
  H      -4.582799     -0.652947     -1.992359
  H      -5.363085     -0.530343     -0.415904
  H      -3.262718      0.142584      0.299966
  H      -2.461018     -0.530154     -1.100162
  H      -2.263733     -2.659687     -0.136455
  H      -1.830875     -1.580392      1.154737
  H     -10.770459      0.130304      9.092631
  H     -10.226165     -0.701598     10.567301
  H     -11.928003     -0.632080     10.182785
  H     -11.583984     -2.084230      8.119201
  H     -11.017523     -2.918359      9.591225
  H      -8.700647     -2.215919      9.067344
  H      -9.247948     -1.379811      7.623140
  H      -9.168771     -5.428158      6.315968
  H      -7.141056     -6.524304      5.712194
  H      -6.260517     -5.022655      6.023749
  H      -7.936131     -7.116816      3.484828
  H      -9.115485     -5.870459      3.850200
  H      -9.011206     -6.441943      1.369132
  H      -7.363037     -5.822272      1.326738
  H      -8.280715     -3.762785      0.862938
  H      -9.910482     -4.282087      1.295789
  H      -9.604590     -3.741576      3.635450
  H      -8.910263     -2.391555      2.749699
  H      -7.428344     -3.054527      4.580500
  H      -6.625237     -3.310478      3.020019
  H      -3.192407      4.712590      7.677995
  H      -1.526813      4.302058      7.213809
  H      -2.114953      3.923329      8.853091
  H      -3.775269      2.279843      7.877243
  H      -3.170737      2.650156      6.246434
  H      -1.507945      1.407885      8.539978
  H      -0.872216      1.807302      6.908038
  H      -4.344881     -2.875233      6.130968
  H      -0.244014     -2.684694      5.923343
  H      -1.358127     -2.910904      4.574572
  H      -2.884308     -3.745525      7.828943
  H      -2.185605     -5.343691      7.984810
  H      -0.937948     -2.644814      8.657489
  H      -1.005055     -4.140444      9.602710
  H       1.212062     -4.257943      8.919654
  H       0.976134     -3.275839      7.522823
  H       0.149604     -6.243574      7.789023
  H       1.594044     -5.656472      6.903160
  H      -0.544588     -6.154950      5.526482
  H       0.282259     -4.651229      5.159166
  N      -4.883598     -2.811663      5.258887
  H      -5.865105     -2.883502      5.591908
  H      -4.754041     -1.856682      4.896117
  H      -3.002457     -1.651015      6.057803
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336103867137
  N      -3.202159     -3.673227      2.275540
  C      -2.352013     -4.593727      1.503029
  C      -1.950203     -5.792290      2.346789
  N      -3.111578     -6.274406      3.136334
  C      -4.171729     -6.907776      2.325946
  C      -5.468585     -6.852266      3.106622
  N      -5.702442     -5.478440      3.592723
  Mo     -4.021383     -4.429482      3.930456
  N      -2.760170     -4.929027      5.412507
  C      -2.967645     -6.376592      5.600647
  C      -2.687886     -7.128932      4.289512
  H      -4.004048     -6.580883      5.924299
  H      -2.326143     -6.778205      6.401464
  H      -3.229330     -8.082609      4.258360
  H      -1.618002     -7.349124      4.179669
  H      -6.260520     -7.177780      2.426414
  H      -5.450805     -7.585368      3.934900
  H      -4.282638     -6.326077      1.403335
  H      -3.895833     -7.942419      2.058982
  H      -1.424574     -4.097568      1.172489
  H      -2.876429     -4.916029      0.584105
  H      -1.187396     -5.489843      3.076282
  H      -1.532406     -6.602725      1.724314
  C       0.504686      1.246669      2.003934
  C      -0.603205      2.209953      2.370535
  C      -1.232190      1.893072      3.703674
  O      -1.769959      0.544973      3.758465
  C      -3.001554      0.382359      3.222352
  O      -3.715136      1.274500      2.775973
  N      -3.348831     -0.950772      3.282409
  C      -4.332231     -1.489574      2.363961
  C      -3.749611     -2.557806      1.432154
  C      -4.892561     -3.071110      0.512629
  C      -4.814517     -2.541781     -0.930952
  C      -4.519038     -1.037039     -0.958228
  C      -3.175298     -0.739759     -0.284132
  C      -2.655091     -1.915739      0.568020
  C     -10.990365     -0.739392      9.704567
  C     -10.857480     -2.039808      8.903949
  C      -9.486348     -2.158204      8.280472
  O      -9.431503     -3.408980      7.542552
  C      -8.263997     -3.667380      6.914931
  O      -7.282941     -2.920229      6.938517
  N      -8.314630     -4.869587      6.242775
  C      -7.158391     -5.421117      5.559934
  C      -7.105242     -5.167562      4.025020
  C      -8.159829     -6.070066      3.349436
  C      -8.344304     -5.755323      1.858644
  C      -8.889813     -4.318958      1.658989
  C      -8.799580     -3.495186      2.955369
  C      -7.452019     -3.688484      3.660871
  C      -2.316311      3.930771      7.845864
  C      -2.806061      2.579405      7.349974
  C      -1.736683      1.517380      7.489003
  O      -2.276058      0.278124      6.970456
  C      -1.362968     -0.683724      6.682246
  O      -0.161723     -0.568256      6.828867
  N      -2.010481     -1.807919      6.234676
  C      -1.291280     -2.914716      5.652127
  C      -1.616741     -4.336357      6.168583
  C      -1.947548     -4.300109      7.667854
  C      -0.825775     -3.727071      8.560314
  C       0.577995     -4.085746      8.059341
  C       0.560143     -5.353243      7.189342
  C      -0.310291     -5.167308      5.931050
  H       1.303584      1.257589      2.750933
  H       0.942273      1.520332      1.041973
  H       0.130090      0.210870      1.935413
  H      -1.382665      2.216134      1.602493
  H      -0.216386      3.245283      2.422453
  H      -2.018094      2.595181      3.933893
  H      -0.496999      1.896173      4.495378
  H      -2.572403     -1.573899      3.478114
  H      -4.738386     -0.662577      1.776663
  H      -5.179659     -1.924382      2.908825
  H      -4.890608     -4.180890      0.528046
  H      -5.862316     -2.761060      0.957045
  H      -5.755689     -2.747919     -1.443365
  H      -4.036249     -3.089376     -1.487550
  H      -4.523941     -0.653564     -1.989155
  H      -5.327728     -0.498833     -0.440678
  H      -3.258037      0.163541      0.322367
  H      -2.427960     -0.523220     -1.040489
  H      -2.247356     -2.670504     -0.098308
  H      -1.832768     -1.590844      1.200577
  H     -10.826687      0.130430      9.064808
  H     -10.272231     -0.694542     10.526417
  H     -11.981740     -0.643307     10.147520
  H     -11.616203     -2.080342      8.104294
  H     -11.032485     -2.908538      9.561792
  H      -8.702559     -2.165324      9.040880
  H      -9.281240     -1.338001      7.585922
  H      -9.164531     -5.420027      6.328093
  H      -7.131713     -6.508258      5.737395
  H      -6.261073     -4.999790      6.027850
  H      -7.929724     -7.135815      3.520834
  H      -9.115560     -5.888266      3.875570
  H      -9.015401     -6.494158      1.397675
  H      -7.375817     -5.858794      1.343339
  H      -8.320878     -3.819263      0.866275
  H      -9.931548     -4.345370      1.316504
  H      -9.615824     -3.768148      3.642231
  H      -8.943279     -2.424862      2.738718
  H      -7.440731     -3.048519      4.554747
  H      -6.656763     -3.333362      2.992019
  H      -3.099463      4.698671      7.738450
  H      -1.434481      4.272966      7.272331
  H      -2.036673      3.876163      8.911885
  H      -3.698594      2.260491      7.915661
  H      -3.101381      2.657530      6.294027
  H      -1.454552      1.355889      8.546904
  H      -0.820031      1.784349      6.923611
  H      -4.355462     -2.869991      6.134751
  H      -0.239722     -2.701415      5.867932
  H      -1.379987     -2.928246      4.550322
  H      -2.864451     -3.725981      7.815342
  H      -2.176924     -5.321303      7.977512
  H      -0.913541     -2.637300      8.644659
  H      -0.973320     -4.121823      9.574280
  H       1.242444     -4.226294      8.900073
  H       0.991668     -3.246677      7.498726
  H       0.167188     -6.212033      7.781839
  H       1.591335     -5.637717      6.886938
  H      -0.549099     -6.164663      5.535428
  H       0.270630     -4.660410      5.138750
  N      -4.880787     -2.805717      5.254823
  H      -5.861074     -2.868694      5.578648
  H      -4.745291     -1.855738      4.887829
  H      -2.989837     -1.655463      6.035799
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336427636852
  N      -3.202468     -3.678231      2.282525
  C      -2.350819     -4.599907      1.513803
  C      -1.958284     -5.799882      2.358960
  N      -3.123879     -6.272226      3.144521
  C      -4.186137     -6.897648      2.330580
  C      -5.482036     -6.838705      3.111744
  N      -5.711996     -5.467109      3.602231
  Mo     -4.027577     -4.424492      3.940292
  N      -2.769807     -4.934330      5.418343
  C      -2.984189     -6.379985      5.608205
  C      -2.705809     -7.132610      4.296972
  H      -4.022073     -6.578232      5.930813
  H      -2.347314     -6.783122      6.410812
  H      -3.251799     -8.086448      4.263165
  H      -1.633991     -7.355072      4.189669
  H      -6.275322     -7.159437      2.431579
  H      -5.467183     -7.573748      3.936543
  H      -4.293919     -6.311861      1.410761
  H      -3.914288     -7.932102      2.060364
  H      -1.419452     -4.105436      1.187445
  H      -2.873062     -4.920748      0.591956
  H      -1.194933     -5.501251      3.090549
  H      -1.544965     -6.615375      1.739630
  C       0.492701      1.309679      2.039301
  C      -0.643550      2.258269      2.377309
  C      -1.298302      1.960853      3.704118
  O      -1.826960      0.601441      3.764619
  C      -3.038508      0.403893      3.209884
  O      -3.747764      1.273298      2.745728
  N      -3.373794     -0.933308      3.282625
  C      -4.345211     -1.497004      2.361197
  C      -3.742997     -2.564741      1.433993
  C      -4.879680     -3.080702      0.494910
  C      -4.777023     -2.570207     -0.952345
  C      -4.471167     -1.071928     -0.974768
  C      -3.130873     -0.750977     -0.268279
  C      -2.626309     -1.926924      0.584204
  C     -11.011450     -0.706913      9.654457
  C     -10.867402     -2.037953      8.887046
  C      -9.501282     -2.162471      8.262450
  O      -9.433275     -3.405069      7.542989
  C      -8.265886     -3.657601      6.915812
  O      -7.289369     -2.924196      6.928104
  N      -8.310267     -4.847899      6.259154
  C      -7.155844     -5.395806      5.575525
  C      -7.112574     -5.159449      4.038291
  C      -8.161612     -6.078472      3.376605
  C      -8.354916     -5.783041      1.880830
  C      -8.915178     -4.355472      1.670608
  C      -8.827685     -3.517082      2.960715
  C      -7.474532     -3.688246      3.657251
  C      -2.283848      3.923654      7.888380
  C      -2.768649      2.566953      7.388726
  C      -1.698768      1.502973      7.503256
  O      -2.244116      0.266067      6.977135
  C      -1.341767     -0.698523      6.668430
  O      -0.134418     -0.597294      6.813533
  N      -1.996817     -1.810968      6.214563
  C      -1.297052     -2.924697      5.623919
  C      -1.613985     -4.342925      6.158742
  C      -1.921159     -4.305759      7.667816
  C      -0.780846     -3.746369      8.545052
  C       0.615913     -4.109062      8.021281
  C       0.565671     -5.362587      7.147434
  C      -0.316645     -5.179101      5.904384
  H       1.286070      1.355616      2.791123
  H       0.950007      1.563092      1.083520
  H       0.126515      0.269512      1.982977
  H      -1.414970      2.231258      1.602090
  H      -0.267487      3.301044      2.421249
  H      -2.105379      2.660104      3.918541
  H      -0.564981      1.990949      4.507964
  H      -2.589869     -1.541113      3.487018
  H      -4.763179     -0.677884      1.768416
  H      -5.190723     -1.944673      2.902766
  H      -4.890792     -4.183376      0.518788
  H      -5.854751     -2.762556      0.916655
  H      -5.718338     -2.781082     -1.482878
  H      -3.986005     -3.121898     -1.494449
  H      -4.448018     -0.707234     -2.001150
  H      -5.293029     -0.538346     -0.482217
  H      -3.235094      0.168710      0.347092
  H      -2.351011     -0.528494     -1.006416
  H      -2.215351     -2.690357     -0.083643
  H      -1.798412     -1.601989      1.226735
  H     -10.874104      0.166635      8.981464
  H     -10.269771     -0.623872     10.478726
  H     -12.008343     -0.627968     10.102402
  H     -11.625418     -2.109831      8.085614
  H     -11.032643     -2.890861      9.570904
  H      -8.728889     -2.155674      9.009143
  H      -9.300008     -1.364390      7.565244
  H      -9.155725     -5.398813      6.353584
  H      -7.118753     -6.481281      5.763959
  H      -6.260215     -4.961449      6.035517
  H      -7.921240     -7.141133      3.559178
  H      -9.117233     -5.897753      3.904481
  H      -9.020520     -6.533176      1.428798
  H      -7.387908     -5.882023      1.362510
  H      -8.354558     -3.860266      0.871674
  H      -9.956246     -4.395438      1.331335
  H      -9.634526     -3.792713      3.653575
  H      -8.984210     -2.450907      2.738226
  H      -7.460916     -3.033199      4.540509
  H      -6.691601     -3.339503      2.974731
  H      -3.073182      4.691437      7.795912
  H      -1.413532      4.273878      7.306575
  H      -1.992317      3.866697      8.952215
  H      -3.647692      2.239307      7.963042
  H      -3.078745      2.646935      6.340347
  H      -1.407632      1.332201      8.553820
  H      -0.793290      1.775895      6.930757
  H      -4.371790     -2.858632      6.148063
  H      -0.240065     -2.716791      5.806073
  H      -1.415240     -2.943861      4.526786
  H      -2.832259     -3.723065      7.831810
  H      -2.156391     -5.326278      7.978842
  H      -0.865117     -2.658842      8.635791
  H      -0.911358     -4.145238      9.559430
  H       1.299513     -4.258588      8.863374
  H       1.032130     -3.273012      7.446149
  H       0.176217     -6.197549      7.744165
  H       1.570222     -5.660009      6.828084
  H      -0.563248     -6.173931      5.516931
  H       0.253341     -4.682296      5.107018
  N      -4.881243     -2.793127      5.261547
  H      -5.860135     -2.850028      5.574454
  H      -4.739139     -1.847543      4.890822
  H      -2.980288     -1.657121      6.021060
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.336363742965
  N      -3.197429     -3.684162      2.291625
  C      -2.344789     -4.606824      1.524080
  C      -1.955987     -5.805979      2.371090
  N      -3.123578     -6.275558      3.155059
  C      -4.190392     -6.897085      2.340315
  C      -5.485460     -6.837632      3.126986
  N      -5.710806     -5.465518      3.614718
  Mo     -4.023192     -4.427065      3.951276
  N      -2.769305     -4.943751      5.430301
  C      -2.991445     -6.387093      5.619006
  C      -2.707825     -7.138682      4.308868
  H      -4.032172     -6.579776      5.934304
  H      -2.362237     -6.792572      6.425808
  H      -3.252952     -8.096070      4.271906
  H      -1.632944     -7.358082      4.206342
  H      -6.285467     -7.160996      2.449613
  H      -5.467041     -7.570326      3.957035
  H      -4.299044     -6.309088      1.419012
  H      -3.922359     -7.931864      2.068600
  H      -1.410434     -4.113567      1.198029
  H      -2.867400     -4.928165      0.599927
  H      -1.192834     -5.508442      3.104497
  H      -1.543696     -6.622678      1.752855
  C       0.431481      1.383986      2.050765
  C      -0.728242      2.312636      2.381389
  C      -1.381462      1.997149      3.713803
  O      -1.873610      0.629998      3.770835
  C      -3.069311      0.412396      3.209871
  O      -3.786880      1.267286      2.735183
  N      -3.385459     -0.929155      3.290240
  C      -4.350359     -1.506753      2.365624
  C      -3.736726     -2.573585      1.439232
  C      -4.869488     -3.094166      0.490208
  C      -4.748032     -2.599017     -0.950083
  C      -4.443776     -1.103926     -0.976842
  C      -3.102594     -0.764678     -0.257780
  C      -2.605731     -1.938954      0.593021
  C     -11.046622     -0.661283      9.623253
  C     -10.873959     -1.989507      8.852701
  C      -9.498052     -2.106293      8.247510
  O      -9.420722     -3.394499      7.546507
  C      -8.260035     -3.642854      6.911218
  O      -7.288226     -2.887408      6.913638
  N      -8.305697     -4.843080      6.269563
  C      -7.151490     -5.386046      5.587973
  C      -7.110369     -5.153992      4.050415
  C      -8.161435     -6.073058      3.393970
  C      -8.347316     -5.787686      1.889786
  C      -8.899236     -4.351928      1.657404
  C      -8.823784     -3.514979      2.953190
  C      -7.470106     -3.684059      3.662304
  C      -2.284402      3.913172      7.913900
  C      -2.764074      2.551776      7.402363
  C      -1.681303      1.493510      7.508506
  O      -2.226309      0.252621      6.981647
  C      -1.327206     -0.715117      6.667792
  O      -0.111203     -0.622893      6.811956
  N      -1.987339     -1.820354      6.212333
  C      -1.296807     -2.937715      5.614301
  C      -1.603284     -4.358669      6.156562
  C      -1.885061     -4.335601      7.677554
  C      -0.726079     -3.796193      8.536403
  C       0.663368     -4.166286      7.981991
  C       0.581173     -5.397086      7.098832
  C      -0.314885     -5.202164      5.875108
  H       1.211128      1.430290      2.830333
  H       0.887081      1.665689      1.092234
  H       0.099466      0.329153      1.973956
  H      -1.490911      2.276965      1.590441
  H      -0.380192      3.361657      2.431881
  H      -2.206653      2.680446      3.924460
  H      -0.654742      2.036882      4.530389
  H      -2.591758     -1.526310      3.494588
  H      -4.777248     -0.691084      1.771552
  H      -5.192745     -1.964861      2.906238
  H      -4.893894     -4.189404      0.514938
  H      -5.838345     -2.770597      0.895301
  H      -5.681445     -2.823936     -1.489403
  H      -3.949980     -3.142409     -1.472316
  H      -4.411689     -0.744873     -2.007416
  H      -5.278569     -0.579947     -0.491533
  H      -3.217517      0.158841      0.363999
  H      -2.304592     -0.535781     -0.991941
  H      -2.195595     -2.709165     -0.081040
  H      -1.767236     -1.613418      1.239876
  H     -10.905079      0.205742      8.968153
  H     -10.326948     -0.580394     10.452518
  H     -12.046838     -0.575218     10.050054
  H     -11.621024     -2.060335      8.049215
  H     -11.035815     -2.842929      9.518546
  H      -8.705524     -2.067922      9.021905
  H      -9.314446     -1.293806      7.520328
  H      -9.143987     -5.403591      6.379493
  H      -7.107181     -6.470237      5.781055
  H      -6.259187     -4.942387      6.044949
  H      -7.923877     -7.136833      3.588345
  H      -9.121094     -5.883909      3.918725
  H      -9.018801     -6.537434      1.446039
  H      -7.375243     -5.901893      1.371534
  H      -8.312996     -3.860159      0.854659
  H      -9.948730     -4.380521      1.298294
  H      -9.640154     -3.792917      3.642868
  H      -8.979355     -2.449507      2.727667
  H      -7.462671     -3.029338      4.547019
  H      -6.679414     -3.334991      2.981141
  H      -3.083745      4.669225      7.838828
  H      -1.424604      4.277944      7.328371
  H      -1.976295      3.857315      8.972341
  H      -3.645089      2.218265      7.977414
  H      -3.079170      2.628382      6.348400
  H      -1.379811      1.327498      8.558179
  H      -0.783042      1.768508      6.930332
  H      -4.386894     -2.859440      6.161720
  H      -0.237291     -2.730260      5.771970
  H      -1.436928     -2.960691      4.519897
  H      -2.793181     -3.745823      7.866860
  H      -2.119492     -5.363548      7.986928
  H      -0.810977     -2.707021      8.633443
  H      -0.835461     -4.205396      9.554538
  H       1.364801     -4.333059      8.822663
  H       1.081045     -3.335010      7.393926
  H       0.197022     -6.214122      7.698732
  H       1.561673     -5.705180      6.757051
  H      -0.572446     -6.188120      5.488329
  H       0.246022     -4.713097      5.074730
  N      -4.882389     -2.793728      5.269757
  H      -5.862592     -2.845668      5.569232
  H      -4.733286     -1.850382      4.899939
  H      -2.971993     -1.666238      6.017246
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337355728738
  N      -3.202773     -3.683133      2.294568
  C      -2.350250     -4.608075      1.529696
  C      -1.961589     -5.803726      2.377966
  N      -3.127897     -6.275337      3.163667
  C      -4.198362     -6.903809      2.352512
  C      -5.492377     -6.839647      3.141987
  N      -5.712555     -5.461334      3.613331
  Mo     -4.027085     -4.424173      3.952729
  N      -2.779796     -4.935446      5.436858
  C      -3.000161     -6.378983      5.628341
  C      -2.708958     -7.134236      4.321774
  H      -4.042253     -6.571439      5.936616
  H      -2.375177     -6.781299      6.440085
  H      -3.250342     -8.097327      4.286144
  H      -1.631867     -7.349067      4.222802
  H      -6.299373     -7.175197      2.469638
  H      -5.469596     -7.561493      3.985792
  H      -4.307818     -6.322825      1.423138
  H      -3.934336     -7.942184      2.089430
  H      -1.416942     -4.115827      1.203625
  H      -2.871318     -4.933249      0.606327
  H      -1.199909     -5.504588      3.111988
  H      -1.547792     -6.618961      1.759314
  C       0.505667      1.337842      2.026965
  C      -0.652292      2.268224      2.374974
  C      -1.294014      1.961829      3.722816
  O      -1.808729      0.598213      3.773416
  C      -3.041228      0.404368      3.221148
  O      -3.770098      1.279308      2.757437
  N      -3.372020     -0.937122      3.295446
  C      -4.347639     -1.503473      2.365298
  C      -3.737014     -2.572759      1.438909
  C      -4.864352     -3.090790      0.488644
  C      -4.742822     -2.580668     -0.946261
  C      -4.447564     -1.082536     -0.972059
  C      -3.114308     -0.757367     -0.251994
  C      -2.605839     -1.937515      0.593469
  C     -11.035349     -0.721574      9.641295
  C     -10.870577     -2.038276      8.873971
  C      -9.497119     -2.144941      8.251663
  O      -9.423253     -3.429899      7.556010
  C      -8.270332     -3.663659      6.905874
  O      -7.302995     -2.900021      6.898772
  N      -8.319261     -4.846242      6.261232
  C      -7.164500     -5.382787      5.579358
  C      -7.115530     -5.141813      4.042389
  C      -8.170451     -6.051714      3.380350
  C      -8.367746     -5.745325      1.890381
  C      -8.907716     -4.306046      1.675348
  C      -8.816132     -3.486084      2.968366
  C      -7.465115     -3.668225      3.661039
  C      -2.352711      3.921863      7.879820
  C      -2.824396      2.552529      7.371101
  C      -1.724422      1.514303      7.482294
  O      -2.256833      0.259435      6.974399
  C      -1.345663     -0.705063      6.669268
  O      -0.122256     -0.608363      6.806449
  N      -2.003982     -1.812352      6.218005
  C      -1.307400     -2.927149      5.620943
  C      -1.610980     -4.350173      6.161490
  C      -1.888308     -4.333342      7.685213
  C      -0.719011     -3.781236      8.528758
  C       0.677339     -4.144451      7.977284
  C       0.596904     -5.377110      7.095226
  C      -0.321326     -5.191930      5.872950
  H       1.292802      1.378460      2.802512
  H       0.952436      1.621780      1.059691
  H       0.173056      0.284893      1.948492
  H      -1.425669      2.232993      1.592759
  H      -0.298778      3.311604      2.419377
  H      -2.115604      2.662852      3.952080
  H      -0.545644      1.988218      4.536360
  H      -2.576743     -1.548050      3.490891
  H      -4.769986     -0.678224      1.774996
  H      -5.194560     -1.962103      2.905536
  H      -4.880014     -4.186450      0.503217
  H      -5.832931     -2.776972      0.896191
  H      -5.671701     -2.804565     -1.484836
  H      -3.943226     -3.116332     -1.469122
  H      -4.416703     -0.709398     -2.009084
  H      -5.288968     -0.558550     -0.481527
  H      -3.232364      0.139609      0.373027
  H      -2.333350     -0.515359     -0.988029
  H      -2.194414     -2.707618     -0.093735
  H      -1.760699     -1.616894      1.246075
  H     -10.910642      0.154303      8.978207
  H     -10.290539     -0.635892     10.455479
  H     -12.038025     -0.657719     10.088693
  H     -11.625205     -2.110274      8.082495
  H     -11.027366     -2.889497      9.543605
  H      -8.695074     -2.101090      9.018001
  H      -9.321286     -1.332413      7.517419
  H      -9.152366     -5.410445      6.382996
  H      -7.120206     -6.466810      5.767111
  H      -6.274120     -4.938676      6.042606
  H      -7.933984     -7.112741      3.553696
  H      -9.121769     -5.878749      3.912574
  H      -9.048880     -6.486398      1.448217
  H      -7.402977     -5.858559      1.364468
  H      -8.321751     -3.805290      0.878055
  H      -9.956972     -4.327688      1.322909
  H      -9.625995     -3.769471      3.659022
  H      -8.963566     -2.418581      2.752311
  H      -7.448013     -3.021340      4.543495
  H      -6.678971     -3.318090      2.978983
  H      -3.159083      4.651913      7.822515
  H      -1.511823      4.305361      7.289809
  H      -2.023879      3.878462      8.921643
  H      -3.707969      2.214477      7.946592
  H      -3.140972      2.613311      6.311129
  H      -1.408554      1.372398      8.527272
  H      -0.838092      1.789635      6.896195
  H      -4.406842     -2.854392      6.163418
  H      -0.246429     -2.714740      5.779701
  H      -1.448695     -2.950388      4.525096
  H      -2.811770     -3.751016      7.883373
  H      -2.107496     -5.374260      7.998885
  H      -0.810039     -2.698344      8.614647
  H      -0.818701     -4.181549      9.540510
  H       1.380536     -4.313390      8.817129
  H       1.095724     -3.307093      7.393751
  H       0.225357     -6.204778      7.702567
  H       1.584979     -5.673618      6.746233
  H      -0.589471     -6.182732      5.497351
  H       0.233531     -4.707500      5.055223
  N      -4.896238     -2.793045      5.267886
  H      -5.881516     -2.843629      5.559838
  H      -4.743918     -1.849928      4.897431
  H      -2.985335     -1.661702      6.016077
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337843819788
  N      -3.196354     -3.681634      2.300009
  C      -2.347529     -4.608853      1.532770
  C      -1.958165     -5.804343      2.374215
  N      -3.121435     -6.278136      3.161760
  C      -4.191203     -6.907812      2.353027
  C      -5.483062     -6.840785      3.142396
  N      -5.700656     -5.460103      3.610857
  Mo     -4.019820     -4.426521      3.953854
  N      -2.776341     -4.938248      5.437536
  C      -2.996083     -6.382523      5.624294
  C      -2.703679     -7.134688      4.316806
  H      -4.038110     -6.575564      5.929768
  H      -2.371123     -6.787400      6.434569
  H      -3.243816     -8.092013      4.279142
  H      -1.632387     -7.352524      4.215628
  H      -6.289880     -7.178419      2.470732
  H      -5.459950     -7.559331      3.988556
  H      -4.301039     -6.330499      1.423256
  H      -3.928891     -7.946241      2.090677
  H      -1.417793     -4.119912      1.208407
  H      -2.866659     -4.932427      0.611429
  H      -1.197477     -5.507595      3.106463
  H      -1.544324     -6.615227      1.750349
  C       0.520821      1.307324      1.963661
  C      -0.634443      2.244648      2.346679
  C      -1.252361      1.936468      3.712866
  O      -1.769879      0.581307      3.767308
  C      -3.010069      0.398675      3.231192
  O      -3.735542      1.275761      2.776891
  N      -3.341066     -0.939756      3.303125
  C      -4.326133     -1.493034      2.376896
  C      -3.730165     -2.568662      1.446509
  C      -4.876030     -3.081620      0.506917
  C      -4.783061     -2.569662     -0.941824
  C      -4.463341     -1.073021     -0.952540
  C      -3.110012     -0.759186     -0.254311
  C      -2.605001     -1.936066      0.591069
  C     -11.024042     -0.779297      9.674989
  C     -10.878474     -2.078757      8.894805
  C      -9.502096     -2.174714      8.260225
  O      -9.435495     -3.445748      7.549327
  C      -8.279737     -3.673214      6.901424
  O      -7.311375     -2.892600      6.904187
  N      -8.328450     -4.855175      6.248491
  C      -7.169630     -5.390796      5.568615
  C      -7.106902     -5.132810      4.032919
  C      -8.170240     -6.023516      3.356250
  C      -8.367082     -5.689325      1.878992
  C      -8.886751     -4.242252      1.682791
  C      -8.780633     -3.442319      2.978030
  C      -7.434463     -3.650883      3.667857
  C      -2.398192      3.944677      7.814181
  C      -2.860219      2.563884      7.339858
  C      -1.754402      1.526790      7.459522
  O      -2.272387      0.257688      6.987554
  C      -1.351026     -0.702754      6.691165
  O      -0.139126     -0.595592      6.822410
  N      -2.006579     -1.817824      6.241247
  C      -1.299648     -2.929606      5.647931
  C      -1.613882     -4.356796      6.175093
  C      -1.908653     -4.346122      7.694962
  C      -0.752742     -3.784295      8.551379
  C       0.652454     -4.137505      8.002324
  C       0.596384     -5.380650      7.122033
  C      -0.321131     -5.197603      5.893353
  H       1.329332      1.343589      2.720125
  H       0.948663      1.583027      0.981615
  H       0.182207      0.263364      1.892721
  H      -1.427426      2.220789      1.574478
  H      -0.276694      3.284036      2.393031
  H      -2.068990      2.636182      3.962348
  H      -0.490438      1.955923      4.512740
  H      -2.544716     -1.557719      3.489850
  H      -4.740498     -0.659828      1.788579
  H      -5.178348     -1.943907      2.918902
  H      -4.891573     -4.176560      0.516916
  H      -5.842248     -2.769043      0.936841
  H      -5.745040     -2.769657     -1.475710
  H      -3.993364     -3.130928     -1.500486
  H      -4.450795     -0.706448     -1.983233
  H      -5.281268     -0.533367     -0.444504
  H      -3.205762      0.140533      0.367312
  H      -2.334880     -0.529848     -1.008651
  H      -2.198788     -2.701474     -0.087972
  H      -1.766196     -1.612480      1.233646
  H     -10.887913      0.096777      9.021406
  H     -10.280145     -0.713539     10.481557
  H     -12.023559     -0.710471     10.130701
  H     -11.649139     -2.137715      8.108931
  H     -11.033912     -2.944298      9.562142
  H      -8.694467     -2.148630      9.018252
  H      -9.323233     -1.352167      7.539648
  H      -9.165475     -5.417993      6.361985
  H      -7.135298     -6.476115      5.745624
  H      -6.277821     -4.955099      6.042430
  H      -7.943548     -7.084085      3.508014
  H      -9.117116     -5.860254      3.890835
  H      -9.059858     -6.415472      1.430707
  H      -7.405567     -5.805579      1.350659
  H      -8.295595     -3.733831      0.892535
  H      -9.936696     -4.250288      1.334004
  H      -9.595807     -3.724005      3.666115
  H      -8.909989     -2.370539      2.769542
  H      -7.410260     -3.019958      4.557546
  H      -6.639225     -3.296637      2.994130
  H      -3.212562      4.687080      7.721775
  H      -1.547424      4.296304      7.218571
  H      -2.079228      3.929429      8.871971
  H      -3.726646      2.240342      7.927066
  H      -3.188168      2.604159      6.288632
  H      -1.420852      1.409806      8.494446
  H      -0.889410      1.789906      6.861249
  H      -4.397987     -2.864319      6.169969
  H      -0.239538     -2.714216      5.829250
  H      -1.424083     -2.949906      4.545458
  H      -2.837839     -3.770798      7.885931
  H      -2.123029     -5.390945      8.004309
  H      -0.851315     -2.692654      8.642976
  H      -0.862971     -4.193396      9.566472
  H       1.351618     -4.300118      8.838324
  H       1.061967     -3.292056      7.423464
  H       0.230004     -6.228642      7.730060
  H       1.605209     -5.662480      6.778178
  H      -0.587292     -6.191284      5.516430
  H       0.237884     -4.710844      5.074022
  N      -4.892153     -2.801550      5.275603
  H      -5.883886     -2.853986      5.568945
  H      -4.738191     -1.852896      4.907630
  H      -2.983451     -1.663999      6.036375
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338495648424
  N      -3.193841     -3.675817      2.289407
  C      -2.348945     -4.602622      1.517446
  C      -1.951149     -5.797170      2.360901
  N      -3.110941     -6.275335      3.153002
  C      -4.177248     -6.911163      2.347304
  C      -5.468688     -6.848667      3.133772
  N      -5.692747     -5.468781      3.606292
  Mo     -4.013844     -4.425701      3.942804
  N      -2.763073     -4.927638      5.427886
  C      -2.980670     -6.373087      5.615739
  C      -2.690404     -7.126522      4.308408
  H      -4.021724     -6.569341      5.924169
  H      -2.351976     -6.777291      6.424231
  H      -3.228012     -8.079721      4.273219
  H      -1.623940     -7.344814      4.205436
  H      -6.269659     -7.184697      2.459940
  H      -5.445946     -7.570506      3.974531
  H      -4.290510     -6.336208      1.418748
  H      -3.909715     -7.948289      2.084590
  H      -1.420379     -4.111730      1.185122
  H      -2.875298     -4.927783      0.598419
  H      -1.187593     -5.495440      3.089412
  H      -1.536592     -6.607787      1.737055
  C       0.509640      1.279337      1.914322
  C      -0.625135      2.228964      2.334903
  C      -1.213824      1.916499      3.707505
  O      -1.748640      0.561176      3.754171
  C      -2.995692      0.394159      3.228292
  O      -3.713760      1.282166      2.787604
  N      -3.334752     -0.944456      3.290097
  C      -4.321291     -1.487802      2.371533
  C      -3.735573     -2.562648      1.440337
  C      -4.886647     -3.081737      0.516497
  C      -4.811335     -2.565183     -0.923519
  C      -4.506637     -1.068602     -0.944430
  C      -3.133628     -0.756697     -0.279406
  C      -2.625835     -1.925434      0.571105
  C     -11.054855     -0.792866      9.694949
  C     -10.909916     -2.078524      8.895769
  C      -9.532236     -2.163509      8.257606
  O      -9.460580     -3.420968      7.525588
  C      -8.286746     -3.668875      6.898056
  O      -7.310757     -2.897448      6.922220
  N      -8.326640     -4.860208      6.238672
  C      -7.163655     -5.402700      5.564318
  C      -7.098973     -5.145814      4.028596
  C      -8.158501     -6.039458      3.347755
  C      -8.355386     -5.704972      1.871496
  C      -8.881434     -4.260387      1.678938
  C      -8.774618     -3.452524      2.971485
  C      -7.428259     -3.663371      3.667241
  C      -2.337215      3.923036      7.856771
  C      -2.826282      2.564362      7.356600
  C      -1.734952      1.527763      7.471376
  O      -2.265151      0.270072      6.982881
  C      -1.348626     -0.692865      6.699583
  O      -0.150007     -0.583001      6.836205
  N      -2.003680     -1.811428      6.247945
  C      -1.288225     -2.920043      5.659085
  C      -1.613383     -4.345555      6.177490
  C      -1.927459     -4.322767      7.684874
  C      -0.790429     -3.754707      8.555901
  C       0.620144     -4.106629      8.025857
  C       0.570976     -5.367743      7.165884
  C      -0.318987     -5.189229      5.921172
  H       1.341739      1.311010      2.634336
  H       0.915524      1.541778      0.926263
  H       0.151781      0.246727      1.858431
  H      -1.438639      2.220153      1.585044
  H      -0.254631      3.266186      2.382124
  H      -2.016934      2.631173      3.982729
  H      -0.429630      1.917751      4.489575
  H      -2.546947     -1.568762      3.478621
  H      -4.728788     -0.657443      1.783533
  H      -5.172359     -1.927931      2.918199
  H      -4.894061     -4.178818      0.524804
  H      -5.847379     -2.775968      0.956598
  H      -5.766969     -2.774653     -1.437832
  H      -4.032322     -3.109763     -1.483552
  H      -4.524916     -0.687403     -1.983615
  H      -5.322233     -0.542557     -0.407472
  H      -3.206368      0.156098      0.335444
  H      -2.367004     -0.545453     -1.056490
  H      -2.223122     -2.683969     -0.097651
  H      -1.795207     -1.595928      1.200407
  H     -10.923471      0.093137      9.057885
  H     -10.305271     -0.741050     10.495470
  H     -12.054845     -0.732279     10.155369
  H     -11.689461     -2.126811      8.113843
  H     -11.058007     -2.957224      9.550471
  H      -8.726422     -2.154062      9.008087
  H      -9.354404     -1.332785      7.559915
  H      -9.175493     -5.409663      6.327060
  H      -7.134496     -6.489037      5.740635
  H      -6.270433     -4.972143      6.039704
  H      -7.929330     -7.100129      3.497778
  H      -9.105710     -5.877438      3.880822
  H      -9.042467     -6.433720      1.418997
  H      -7.394591     -5.815782      1.344981
  H      -8.301739     -3.754036      0.887095
  H      -9.928400     -4.273838      1.337942
  H      -9.593189     -3.724851      3.660830
  H      -8.902681     -2.379719      2.756010
  H      -7.406607     -3.032851      4.561531
  H      -6.627799     -3.307331      2.997854
  H      -3.136029      4.666269      7.777774
  H      -1.474073      4.285250      7.269585
  H      -2.022252      3.877747      8.911324
  H      -3.710254      2.233554      7.931468
  H      -3.144302      2.631539      6.302297
  H      -1.411085      1.395390      8.509133
  H      -0.856719      1.798278      6.882025
  H      -4.376009     -2.863500      6.154223
  H      -0.231648     -2.705502      5.864390
  H      -1.391174     -2.936954      4.554784
  H      -2.850991     -3.748022      7.853299
  H      -2.145377     -5.356559      7.996654
  H      -0.892280     -2.660858      8.643692
  H      -0.916862     -4.161178      9.570337
  H       1.323827     -4.249306      8.869789
  H       1.024936     -3.262552      7.430400
  H       0.187020     -6.207461      7.774209
  H       1.583723     -5.661168      6.846733
  H      -0.574878     -6.186897      5.540270
  H       0.253074     -4.700194      5.114277
  N      -4.883760     -2.799350      5.265321
  H      -5.875541     -2.853484      5.569175
  H      -4.732738     -1.847490      4.897728
  H      -2.978851     -1.656958      6.043444
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337981136624
  N      -3.189414     -3.674945      2.286544
  C      -2.341593     -4.597580      1.514180
  C      -1.943123     -5.794527      2.354218
  N      -3.102717     -6.274725      3.143703
  C      -4.162540     -6.907641      2.333619
  C      -5.455582     -6.847018      3.111557
  N      -5.685454     -5.471552      3.596898
  Mo     -4.008159     -4.427265      3.939314
  N      -2.757323     -4.930880      5.423701
  C      -2.970622     -6.378264      5.605943
  C      -2.684738     -7.127354      4.294934
  H      -4.009494     -6.578798      5.919741
  H      -2.335962     -6.784469      6.409195
  H      -3.223978     -8.074862      4.257789
  H      -1.621958     -7.349875      4.188377
  H      -6.246737     -7.173038      2.430833
  H      -5.440248     -7.576960      3.939973
  H      -4.271387     -6.330341      1.411173
  H      -3.891793     -7.942689      2.067017
  H      -1.414801     -4.104289      1.186756
  H      -2.864000     -4.920092      0.594016
  H      -1.180934     -5.494317      3.083175
  H      -1.527486     -6.602922      1.728310
  C       0.461752      1.283879      1.898073
  C      -0.653319      2.242104      2.330493
  C      -1.224053      1.907481      3.698866
  O      -1.746407      0.554172      3.745714
  C      -2.989902      0.393783      3.230801
  O      -3.713440      1.286442      2.798329
  N      -3.321874     -0.944649      3.288926
  C      -4.310484     -1.482254      2.375729
  C      -3.734261     -2.558772      1.442817
  C      -4.891850     -3.072544      0.527829
  C      -4.832925     -2.541464     -0.910840
  C      -4.526167     -1.041412     -0.924123
  C      -3.152738     -0.745997     -0.274455
  C      -2.629073     -1.929334      0.564756
  C     -11.046279     -0.773559      9.691257
  C     -10.906340     -2.053171      8.886848
  C      -9.525821     -2.145047      8.254508
  O      -9.457360     -3.397203      7.517314
  C      -8.274370     -3.676031      6.901172
  O      -7.288108     -2.939741      6.937326
  N      -8.316060     -4.860926      6.231600
  C      -7.156536     -5.413550      5.556565
  C      -7.092148     -5.157089      4.021456
  C      -8.146376     -6.056936      3.339316
  C      -8.347448     -5.723962      1.863919
  C      -8.890305     -4.288817      1.682879
  C      -8.779505     -3.471249      2.971860
  C      -7.430157     -3.675691      3.663779
  C      -2.311518      3.935892      7.817880
  C      -2.803755      2.576149      7.349278
  C      -1.724415      1.513176      7.494277
  O      -2.262250      0.270610      6.983718
  C      -1.343537     -0.695235      6.711181
  O      -0.134377     -0.581113      6.861728
  N      -2.000677     -1.819391      6.260791
  C      -1.279102     -2.926565      5.676985
  C      -1.613715     -4.352017      6.184846
  C      -1.940492     -4.324926      7.685392
  C      -0.816827     -3.759527      8.571990
  C       0.590964     -4.113230      8.050446
  C       0.547353     -5.381261      7.195765
  C      -0.318274     -5.196097      5.941178
  H       1.290763      1.289289      2.622843
  H       0.855082      1.569921      0.912373
  H       0.104902      0.247576      1.825172
  H      -1.466265      2.255998      1.581618
  H      -0.281917      3.278985      2.387565
  H      -2.015161      2.613954      3.977067
  H      -0.448895      1.898473      4.473015
  H      -2.535640     -1.567573      3.474589
  H      -4.717067     -0.652453      1.788376
  H      -5.160610     -1.916183      2.925339
  H      -4.892385     -4.174797      0.529854
  H      -5.851596     -2.769457      0.983913
  H      -5.787972     -2.744667     -1.415091
  H      -4.064076     -3.085618     -1.481579
  H      -4.554518     -0.654589     -1.946853
  H      -5.318591     -0.511179     -0.381130
  H      -3.213766      0.164988      0.341656
  H      -2.404354     -0.540479     -1.053435
  H      -2.237597     -2.700311     -0.126729
  H      -1.773021     -1.611693      1.195896
  H     -10.906863      0.116416      9.057748
  H     -10.297318     -0.730667     10.494949
  H     -12.049389     -0.712386     10.149394
  H     -11.679818     -2.091125      8.101191
  H     -11.066386     -2.931990      9.536689
  H      -8.726627     -2.145794      9.009485
  H      -9.336554     -1.313369      7.560727
  H      -9.173360     -5.392556      6.304893
  H      -7.133754     -6.500548      5.733001
  H      -6.261427     -4.992225      6.032606
  H      -7.911098     -7.117901      3.488617
  H      -9.093651     -5.896723      3.873078
  H      -9.024140     -6.458349      1.404595
  H      -7.388197     -5.821174      1.339179
  H      -8.335417     -3.782544      0.889885
  H      -9.931567     -4.317491      1.357910
  H      -9.592066     -3.739895      3.665091
  H      -8.914692     -2.398903      2.754073
  H      -7.407876     -3.042351      4.559609
  H      -6.633888     -3.318322      2.993577
  H      -3.096882      4.698941      7.725852
  H      -1.454968      4.273325      7.223431
  H      -2.000341      3.896153      8.867521
  H      -3.685151      2.272210      7.930156
  H      -3.114613      2.636191      6.295966
  H      -1.436645      1.361570      8.558315
  H      -0.804601      1.772759      6.925277
  H      -4.353171     -2.872919      6.149446
  H      -0.225816     -2.713204      5.901445
  H      -1.366166     -2.940943      4.570012
  H      -2.854954     -3.749352      7.838970
  H      -2.166469     -5.347963      7.994645
  H      -0.916435     -2.663244      8.661806
  H      -0.954567     -4.169013      9.591087
  H       1.290291     -4.245205      8.896208
  H       0.993318     -3.274203      7.451419
  H       0.148950     -6.217454      7.799365
  H       1.562655     -5.681960      6.892307
  H      -0.564660     -6.191128      5.547351
  H       0.265525     -4.700205      5.149806
  N      -4.871847     -2.804349      5.264500
  H      -5.865281     -2.861469      5.576808
  H      -4.723176     -1.847979      4.897412
  H      -2.973374     -1.658887      6.056275
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338093290329
  N      -3.199690     -3.663155      2.282059
  C      -2.347717     -4.581572      1.509194
  C      -1.944651     -5.781373      2.348027
  N      -3.105069     -6.266532      3.136509
  C      -4.162941     -6.899545      2.325960
  C      -5.459321     -6.845486      3.104573
  N      -5.696241     -5.471968      3.592021
  Mo     -4.019278     -4.424030      3.933880
  N      -2.763294     -4.927587      5.415770
  C      -2.970249     -6.374828      5.597434
  C      -2.681713     -7.122031      4.286816
  H      -4.008004     -6.579888      5.912538
  H      -2.333206     -6.779242      6.399968
  H      -3.218323     -8.076301      4.251054
  H      -1.612014     -7.339536      4.179305
  H      -6.249370     -7.170973      2.423255
  H      -5.441252     -7.579615      3.931791
  H      -4.273835     -6.317891      1.404647
  H      -3.886129     -7.933770      2.057702
  H      -1.422195     -4.085139      1.182204
  H      -2.868772     -4.901323      0.589809
  H      -1.182843     -5.480589      3.077139
  H      -1.525095     -6.588704      1.722452
  C       0.533772      1.242416      1.948092
  C      -0.580113      2.203004      2.361278
  C      -1.179339      1.899612      3.719308
  O      -1.740025      0.548412      3.767274
  C      -2.984425      0.392833      3.234330
  O      -3.683118      1.288750      2.793202
  N      -3.341166     -0.943122      3.292172
  C      -4.328092     -1.478086      2.372769
  C      -3.749736     -2.549824      1.437653
  C      -4.904782     -3.065189      0.521105
  C      -4.839154     -2.533474     -0.920231
  C      -4.537920     -1.033116     -0.940377
  C      -3.178523     -0.735693     -0.282681
  C      -2.648029     -1.916233      0.559264
  C     -10.988361     -0.755723      9.714733
  C     -10.861874     -2.050338      8.909333
  C      -9.491616     -2.162478      8.275958
  O      -9.439106     -3.418663      7.537276
  C      -8.265952     -3.688627      6.912224
  O      -7.278551     -2.950214      6.944008
  N      -8.316695     -4.875842      6.238645
  C      -7.159028     -5.422873      5.555831
  C      -7.101862     -5.166550      4.021578
  C      -8.151928     -6.073046      3.340731
  C      -8.341701     -5.753216      1.853739
  C      -8.892156     -4.319040      1.658161
  C      -8.801583     -3.496367      2.955960
  C      -7.451115     -3.688292      3.664206
  C      -2.348259      3.953892      7.790682
  C      -2.833348      2.586231      7.341301
  C      -1.753733      1.526131      7.492460
  O      -2.289006      0.282161      6.982150
  C      -1.367444     -0.680561      6.711205
  O      -0.152353     -0.562489      6.870357
  N      -2.020315     -1.807420      6.258619
  C      -1.294499     -2.911597      5.672268
  C      -1.622916     -4.341055      6.178164
  C      -1.954224     -4.316565      7.680224
  C      -0.830985     -3.747412      8.568477
  C       0.578093     -4.113327      8.057986
  C       0.540964     -5.375593      7.190789
  C      -0.319800     -5.177622      5.934786
  H       1.362660      1.262628      2.662630
  H       0.947078      1.502684      0.970287
  H       0.157052      0.214666      1.892453
  H      -1.389376      2.200602      1.620785
  H      -0.190418      3.234260      2.401754
  H      -1.967613      2.623215      3.986509
  H      -0.400605      1.894388      4.495792
  H      -2.566233     -1.574647      3.490038
  H      -4.733954     -0.647311      1.786432
  H      -5.176766     -1.913041      2.916507
  H      -4.902442     -4.169581      0.529088
  H      -5.870849     -2.762531      0.972870
  H      -5.787871     -2.740265     -1.426522
  H      -4.064975     -3.074625     -1.484696
  H      -4.555262     -0.646225     -1.961208
  H      -5.334292     -0.505303     -0.410343
  H      -3.250594      0.165632      0.334015
  H      -2.434628     -0.520850     -1.055223
  H      -2.251447     -2.683734     -0.133827
  H      -1.794142     -1.597754      1.192658
  H     -10.831233      0.120809      9.075168
  H     -10.257750     -0.714063     10.530943
  H     -11.979994     -0.666794     10.167135
  H     -11.627634     -2.086797      8.115698
  H     -11.032527     -2.922765      9.565100
  H      -8.695584     -2.166204      9.036375
  H      -9.294926     -1.335145      7.575035
  H      -9.171215     -5.418647      6.317449
  H      -7.130597     -6.510649      5.730229
  H      -6.264125     -4.997980      6.028467
  H      -7.914746     -7.135916      3.504100
  H      -9.106795     -5.902736      3.868497
  H      -9.011366     -6.492997      1.391943
  H      -7.374912     -5.852127      1.336280
  H      -8.325858     -3.815738      0.864522
  H      -9.935906     -4.349310      1.317206
  H      -9.620952     -3.769571      3.643810
  H      -8.945944     -2.425773      2.738033
  H      -7.441941     -3.053326      4.564785
  H      -6.650330     -3.326227      2.998751
  H      -3.136211      4.717402      7.686000
  H      -1.492852      4.282697      7.192591
  H      -2.039465      3.928556      8.842938
  H      -3.705338      2.285870      7.927872
  H      -3.149554      2.633663      6.293888
  H      -1.470665      1.377285      8.558440
  H      -0.829678      1.786032      6.925803
  H      -4.362857     -2.866439      6.142081
  H      -0.242258     -2.694184      5.896426
  H      -1.378343     -2.922876      4.564949
  H      -2.873588     -3.741637      7.834838
  H      -2.179492     -5.344565      7.988056
  H      -0.922704     -2.649431      8.650242
  H      -0.978870     -4.147230      9.588723
  H       1.258085     -4.260215      8.904986
  H       0.994884     -3.275230      7.477910
  H       0.137801     -6.219669      7.784715
  H       1.560954     -5.674789      6.888847
  H      -0.558981     -6.167261      5.529654
  H       0.266431     -4.670769      5.152681
  N      -4.886538     -2.801046      5.260410
  H      -5.875615     -2.866091      5.578496
  H      -4.746957     -1.847275      4.892841
  H      -2.995337     -1.651282      6.053236
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338017549327
  N      -3.204386     -3.676787      2.275359
  C      -2.355518     -4.601272      1.505930
  C      -1.959520     -5.798799      2.348787
  N      -3.122178     -6.276798      3.139267
  C      -4.185244     -6.911785      2.331226
  C      -5.481603     -6.848386      3.112469
  N      -5.710071     -5.470085      3.588588
  Mo     -4.028058     -4.427729      3.928168
  N      -2.774153     -4.925183      5.411726
  C      -2.981552     -6.372122      5.603445
  C      -2.694754     -7.129651      4.296660
  H      -4.019295     -6.574839      5.921678
  H      -2.345064     -6.771397      6.408645
  H      -3.232766     -8.093970      4.269304
  H      -1.616810     -7.343822      4.190631
  H      -6.277178     -7.179004      2.435051
  H      -5.463861     -7.574805      3.948169
  H      -4.294281     -6.334943      1.403517
  H      -3.914201     -7.949319      2.069683
  H      -1.427228     -4.109729      1.178216
  H      -2.876567     -4.922873      0.587168
  H      -1.196909     -5.499238      3.078206
  H      -1.543667     -6.610082      1.726119
  C       0.527477      1.267330      2.013425
  C      -0.597908      2.214157      2.385186
  C      -1.231678      1.901085      3.727233
  O      -1.770092      0.550909      3.775004
  C      -2.988458      0.382160      3.220310
  O      -3.678813      1.268257      2.761912
  N      -3.349099     -0.950779      3.281399
  C      -4.332971     -1.490102      2.356417
  C      -3.745585     -2.563057      1.427092
  C      -4.887209     -3.079855      0.500797
  C      -4.799342     -2.563160     -0.937715
  C      -4.496153     -1.063830     -0.970343
  C      -3.145957     -0.753385     -0.286736
  C      -2.636343     -1.928503      0.565526
  C     -10.947686     -0.737789      9.701809
  C     -10.818661     -2.050282      8.910222
  C      -9.455092     -2.183849      8.285862
  O      -9.411063     -3.441841      7.558523
  C      -8.257150     -3.682978      6.914349
  O      -7.277579     -2.935191      6.924535
  N      -8.318357     -4.869578      6.243710
  C      -7.165676     -5.412513      5.554719
  C      -7.113253     -5.156191      4.020545
  C      -8.169366     -6.057500      3.346402
  C      -8.361416     -5.736638      1.861650
  C      -8.903544     -4.301370      1.671114
  C      -8.805791     -3.483904      2.965111
  C      -7.458307     -3.677602      3.656665
  C      -2.368124      3.946908      7.848335
  C      -2.843933      2.572764      7.360317
  C      -1.764179      1.533568      7.492993
  O      -2.292360      0.280585      6.977166
  C      -1.371670     -0.680819      6.691343
  O      -0.153676     -0.568671      6.849399
  N      -2.023825     -1.802474      6.235259
  C      -1.304991     -2.907053      5.646210
  C      -1.625277     -4.332784      6.162858
  C      -1.943598     -4.305243      7.669789
  C      -0.806235     -3.730266      8.545703
  C       0.598522     -4.096970      8.045812
  C       0.556851     -5.354672      7.171324
  C      -0.320071     -5.164692      5.914860
  H       1.322971      1.277647      2.775015
  H       0.964990      1.557697      1.046651
  H       0.172018      0.226361      1.929390
  H      -1.377607      2.206514      1.617363
  H      -0.221565      3.245524      2.431563
  H      -2.028330      2.602823      3.961146
  H      -0.488979      1.908464      4.525526
  H      -2.576517     -1.578779      3.482561
  H      -4.736250     -0.657704      1.767287
  H      -5.186169     -1.927888      2.895835
  H      -4.891504     -4.182974      0.514712
  H      -5.853249     -2.770302      0.935674
  H      -5.737003     -2.776302     -1.454176
  H      -4.020082     -3.108923     -1.482196
  H      -4.491744     -0.692653     -2.005285
  H      -5.312839     -0.527614     -0.460919
  H      -3.232740      0.160796      0.325500
  H      -2.379954     -0.536929     -1.039428
  H      -2.231319     -2.693201     -0.103841
  H      -1.804411     -1.602809      1.201654
  H     -10.786662      0.133546      9.047017
  H     -10.222530     -0.681490     10.530448
  H     -11.939264     -0.641991     10.145612
  H     -11.564156     -2.094069      8.108158
  H     -11.004071     -2.904279      9.572826
  H      -8.669957     -2.181462      9.052492
  H      -9.248127     -1.370026      7.572003
  H      -9.162037     -5.431518      6.344012
  H      -7.136097     -6.499400      5.729138
  H      -6.269630     -4.987563      6.023326
  H      -7.938796     -7.121855      3.510854
  H      -9.121281     -5.881357      3.876931
  H      -9.036517     -6.473451      1.402446
  H      -7.396559     -5.838315      1.342148
  H      -8.337200     -3.797506      0.882421
  H      -9.943463     -4.327998      1.332270
  H      -9.614215     -3.762535      3.653203
  H      -8.949515     -2.413908      2.754981
  H      -7.438545     -3.036675      4.544799
  H      -6.671640     -3.325565      2.982263
  H      -3.163487      4.699474      7.734418
  H      -1.488690      4.298122      7.271401
  H      -2.084099      3.915468      8.920671
  H      -3.722415      2.239468      7.930963
  H      -3.151859      2.630664      6.310186
  H      -1.474221      1.386631      8.544070
  H      -0.858467      1.813917      6.926279
  H      -4.374501     -2.862974      6.134508
  H      -0.250919     -2.691350      5.855113
  H      -1.402560     -2.917381      4.543236
  H      -2.871885     -3.733402      7.831812
  H      -2.162176     -5.339203      7.983337
  H      -0.892959     -2.645626      8.616029
  H      -0.945122     -4.115303      9.558206
  H       1.265964     -4.250046      8.892100
  H       1.024843     -3.260674      7.484073
  H       0.159307     -6.200996      7.765432
  H       1.575140     -5.649136      6.864688
  H      -0.568198     -6.159468      5.518290
  H       0.260858     -4.658987      5.118902
  N      -4.890085     -2.800953      5.249743
  H      -5.874748     -2.864927      5.563352
  H      -4.752177     -1.851531      4.881206
  H      -3.001862     -1.651197      6.031770
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337318723676
  N      -3.202529     -3.676776      2.286975
  C      -2.355003     -4.602129      1.513527
  C      -1.960218     -5.799336      2.359418
  N      -3.123574     -6.275257      3.151795
  C      -4.194921     -6.906686      2.345202
  C      -5.489788     -6.841545      3.136343
  N      -5.709508     -5.463342      3.608919
  Mo     -4.022548     -4.425870      3.945294
  N      -2.764858     -4.929609      5.426107
  C      -2.977370     -6.374924      5.617754
  C      -2.694764     -7.131675      4.309595
  H      -4.015873     -6.572849      5.936509
  H      -2.342229     -6.775850      6.422850
  H      -3.236043     -8.097219      4.282705
  H      -1.615096     -7.346144      4.202253
  H      -6.296050     -7.174543      2.464083
  H      -5.466825     -7.564267      3.979239
  H      -4.306648     -6.328227      1.414019
  H      -3.929659     -7.944968      2.083776
  H      -1.421964     -4.111900      1.180702
  H      -2.882894     -4.924512      0.592209
  H      -1.195579     -5.500317      3.089392
  H      -1.546687     -6.611862      1.737329
  C       0.539256      1.273304      2.031916
  C      -0.602631      2.215750      2.374122
  C      -1.257962      1.921730      3.710487
  O      -1.788892      0.573610      3.775067
  C      -3.013922      0.388006      3.225272
  O      -3.728377      1.262959      2.763809
  N      -3.357649     -0.943967      3.295352
  C      -4.340639     -1.495706      2.368472
  C      -3.743218     -2.563661      1.437824
  C      -4.877444     -3.078007      0.501546
  C      -4.776130     -2.564003     -0.942718
  C      -4.475065     -1.062764     -0.971659
  C      -3.143114     -0.747391     -0.263698
  C      -2.633334     -1.920811      0.589344
  C     -11.069298     -0.750853      9.649694
  C     -10.884227     -2.069089      8.878194
  C      -9.503503     -2.175308      8.272851
  O      -9.420509     -3.446912      7.567391
  C      -8.263082     -3.677461      6.921988
  O      -7.294839     -2.922194      6.922985
  N      -8.310340     -4.860715      6.264906
  C      -7.156465     -5.398706      5.576864
  C      -7.109115     -5.142250      4.043436
  C      -8.173693     -6.035761      3.376844
  C      -8.364314     -5.714956      1.890644
  C      -8.892890     -4.272055      1.692127
  C      -8.793622     -3.465064      2.989661
  C      -7.446353     -3.662713      3.675975
  C      -2.373572      3.957944      7.835920
  C      -2.842136      2.581170      7.337790
  C      -1.748683      1.534613      7.475534
  O      -2.269856      0.269176      6.983838
  C      -1.353103     -0.687954      6.673947
  O      -0.156497     -0.578914      6.798960
  N      -2.001314     -1.804500      6.225708
  C      -1.294278     -2.914270      5.630904
  C      -1.602140     -4.341448      6.158624
  C      -1.895250     -4.327715      7.680260
  C      -0.742475     -3.778276      8.546300
  C       0.652350     -4.154783      8.000682
  C       0.590158     -5.384799      7.108982
  C      -0.303272     -5.178834      5.877647
  H       1.331596      1.311913      2.796043
  H       0.993478      1.538952      1.068619
  H       0.183296      0.231165      1.965257
  H      -1.375358      2.187292      1.596827
  H      -0.228979      3.251758      2.413628
  H      -2.063791      2.613413      3.924785
  H      -0.527006      1.952256      4.513874
  H      -2.572629     -1.560796      3.489801
  H      -4.753312     -0.665698      1.780355
  H      -5.190018     -1.942894      2.907868
  H      -4.884695     -4.179970      0.518169
  H      -5.848022     -2.764325      0.927265
  H      -5.715641     -2.774849     -1.472936
  H      -3.984821     -3.116950     -1.484886
  H      -4.451397     -0.696342     -2.010746
  H      -5.305477     -0.521225     -0.478597
  H      -3.251664      0.152658      0.349227
  H      -2.376058     -0.513137     -1.000276
  H      -2.217108     -2.676015     -0.072416
  H      -1.817440     -1.591861      1.230445
  H     -10.948343      0.130766      9.000137
  H     -10.329271     -0.666463     10.469103
  H     -12.078627     -0.690530     10.081685
  H     -11.631761     -2.138402      8.081882
  H     -11.041258     -2.922567      9.533758
  H      -8.713527     -2.143683      9.036870
  H      -9.321741     -1.361466      7.557953
  H      -9.146408     -5.424986      6.378602
  H      -7.122145     -6.484587      5.752657
  H      -6.261491     -4.967528      6.042091
  H      -7.951419     -7.101174      3.545320
  H      -9.123959     -5.852437      3.908858
  H      -9.049053     -6.446504      1.438573
  H      -7.398770     -5.828414      1.368297
  H      -8.308026     -3.767319      0.902989
  H      -9.938778     -4.285908      1.342705
  H      -9.601098     -3.750947      3.676893
  H      -8.934097     -2.395397      2.785511
  H      -7.420618     -3.022256      4.560239
  H      -6.661961     -3.314341      2.996560
  H      -3.173009      4.698792      7.752483
  H      -1.518837      4.328094      7.252613
  H      -2.066114      3.921255      8.889994
  H      -3.733065      2.251298      7.908295
  H      -3.143398      2.637609      6.270397
  H      -1.441880      1.405406      8.524560
  H      -0.860271      1.800255      6.891935
  H      -4.375383     -2.860768      6.154096
  H      -0.237770     -2.699895      5.811758
  H      -1.417413     -2.929329      4.533802
  H      -2.815289     -3.746950      7.867848
  H      -2.119929     -5.364265      7.988454
  H      -0.826994     -2.682365      8.633795
  H      -0.863917     -4.185132      9.574011
  H       1.330172     -4.329058      8.837411
  H       1.077572     -3.326764      7.432890
  H       0.202902     -6.222109      7.703848
  H       1.592228     -5.681773      6.771692
  H      -0.560197     -6.160247      5.479861
  H       0.266674     -4.680880      5.079161
  N      -4.883376     -2.801040      5.270211
  H      -5.859472     -2.865233      5.579036
  H      -4.747779     -1.854673      4.907509
  H      -2.983356     -1.655566      6.026834
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337947180726
  N      -3.196931     -3.682511      2.299587
  C      -2.346527     -4.608381      1.533796
  C      -1.958772     -5.804532      2.379633
  N      -3.124360     -6.275564      3.164235
  C      -4.193366     -6.901240      2.352193
  C      -5.486709     -6.836177      3.140716
  N      -5.704375     -5.458354      3.615338
  Mo     -4.019807     -4.423880      3.957082
  N      -2.772623     -4.936429      5.440058
  C      -2.994741     -6.380754      5.628498
  C      -2.711063     -7.134193      4.318652
  H      -4.035850     -6.572658      5.941018
  H      -2.366166     -6.786512      6.435997
  H      -3.257734     -8.085793      4.281643
  H      -1.643028     -7.359432      4.215177
  H      -6.292690     -7.169178      2.467533
  H      -5.465130     -7.558743      3.982305
  H      -4.302230     -6.319665      1.425476
  H      -3.930562     -7.938443      2.085923
  H      -1.414070     -4.117557      1.208650
  H      -2.866830     -4.932995      0.610404
  H      -1.198143     -5.506385      3.113214
  H      -1.545252     -6.618390      1.759330
  C       0.490344      1.331041      2.007293
  C      -0.667522      2.266566      2.351169
  C      -1.309329      1.961964      3.696955
  O      -1.818840      0.604665      3.758750
  C      -3.043285      0.404742      3.217299
  O      -3.774953      1.267726      2.755236
  N      -3.360765     -0.931429      3.295536
  C      -4.336395     -1.499294      2.373304
  C      -3.730182     -2.570745      1.446513
  C      -4.862400     -3.088711      0.500586
  C      -4.751716     -2.581307     -0.940729
  C      -4.448579     -1.082528     -0.965700
  C      -3.112247     -0.760579     -0.255078
  C      -2.605704     -1.931898      0.597697
  C     -11.085795     -0.768251      9.646288
  C     -10.918416     -2.085536      8.878026
  C      -9.532150     -2.172089      8.258922
  O      -9.444941     -3.432350      7.548557
  C      -8.285286     -3.652098      6.904340
  O      -7.323155     -2.871132      6.905537
  N      -8.322687     -4.842062      6.256655
  C      -7.162181     -5.380639      5.578515
  C      -7.107461     -5.133265      4.041832
  C      -8.169322     -6.031718      3.374593
  C      -8.367962     -5.710528      1.891582
  C      -8.898319     -4.268129      1.689514
  C      -8.793389     -3.458418      2.982714
  C      -7.443206     -3.655194      3.665450
  C      -2.316393      3.913543      7.856550
  C      -2.797168      2.567040      7.343085
  C      -1.701398      1.505465      7.466332
  O      -2.236445      0.255172      6.980354
  C      -1.329547     -0.708421      6.667716
  O      -0.125422     -0.608085      6.788200
  N      -1.988075     -1.817465      6.222657
  C      -1.291416     -2.934658      5.630193
  C      -1.605179     -4.355525      6.169079
  C      -1.889250     -4.331920      7.688497
  C      -0.727648     -3.776417      8.536610
  C       0.666849     -4.135929      7.988266
  C       0.592584     -5.380846      7.118136
  C      -0.317834     -5.202356      5.889551
  H       1.286570      1.388993      2.763126
  H       0.938932      1.585914      1.039406
  H       0.145052      0.288602      1.955499
  H      -1.444507      2.234146      1.566824
  H      -0.310780      3.312438      2.397652
  H      -2.128702      2.656380      3.922749
  H      -0.565178      1.992665      4.505437
  H      -2.563362     -1.534484      3.488534
  H      -4.757500     -0.676054      1.782114
  H      -5.184368     -1.953547      2.916893
  H      -4.881229     -4.184797      0.515396
  H      -5.827664     -2.773183      0.914625
  H      -5.694867     -2.796730     -1.476569
  H      -3.956294     -3.129234     -1.478752
  H      -4.424861     -0.711363     -2.006241
  H      -5.283369     -0.550721     -0.468752
  H      -3.223408      0.134622      0.361541
  H      -2.337438     -0.523796     -0.998380
  H      -2.190099     -2.693272     -0.074906
  H      -1.775938     -1.603664      1.243910
  H     -10.941565      0.093353      8.994701
  H     -10.368048     -0.692777     10.464971
  H     -12.085335     -0.682275     10.078690
  H     -11.695487     -2.162679      8.081867
  H     -11.061170     -2.958095      9.554111
  H      -8.735461     -2.147148      9.010787
  H      -9.354002     -1.353101      7.555170
  H      -9.157755     -5.404946      6.369293
  H      -7.125417     -6.465476      5.761512
  H      -6.269597     -4.942943      6.046884
  H      -7.940083     -7.093169      3.537703
  H      -9.117443     -5.860469      3.909069
  H      -9.055025     -6.443438      1.445706
  H      -7.405568     -5.824246      1.363918
  H      -8.314254     -3.763265      0.894578
  H      -9.948191     -4.283768      1.343763
  H      -9.601198     -3.741190      3.674949
  H      -8.931779     -2.388899      2.772270
  H      -7.413631     -3.011952      4.547031
  H      -6.658003     -3.309396      2.980996
  H      -3.114543      4.661323      7.796807
  H      -1.467042      4.280096      7.271368
  H      -1.996941      3.852335      8.894514
  H      -3.699563      2.249770      7.911436
  H      -3.097154      2.646026      6.275115
  H      -1.381018      1.366148      8.510384
  H      -0.819839      1.758221      6.871528
  H      -4.388570     -2.858745      6.168972
  H      -0.231420     -2.724486      5.798673
  H      -1.428369     -2.960218      4.533625
  H      -2.809044     -3.750275      7.877323
  H      -2.109301     -5.366551      8.004910
  H      -0.821627     -2.696508      8.619631
  H      -0.827787     -4.174624      9.549759
  H       1.373102     -4.288889      8.827721
  H       1.075856     -3.301093      7.394410
  H       0.218132     -6.208320      7.731214
  H       1.586931     -5.677864      6.777065
  H      -0.585087     -6.196358      5.515503
  H       0.242526     -4.721595      5.071277
  N      -4.883035     -2.794826      5.276959
  H      -5.867082     -2.846810      5.571589
  H      -4.731743     -1.848073      4.911415
  H      -2.967577     -1.661869      6.022954
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338377870319
  N      -3.190404     -3.682948      2.298769
  C      -2.338390     -4.605764      1.533008
  C      -1.945773     -5.802114      2.378604
  N      -3.109856     -6.276563      3.162417
  C      -4.175391     -6.903928      2.349832
  C      -5.468222     -6.847029      3.137385
  N      -5.693506     -5.470471      3.614691
  Mo     -4.012782     -4.428181      3.954772
  N      -2.764794     -4.940796      5.437818
  C      -2.987918     -6.385125      5.623590
  C      -2.699791     -7.134812      4.314055
  H      -4.029809     -6.577700      5.931492
  H      -2.362099     -6.792513      6.432273
  H      -3.243781     -8.080501      4.271637
  H      -1.637650     -7.360810      4.212875
  H      -6.271113     -7.181793      2.463370
  H      -5.443653     -7.572633      3.976140
  H      -4.287881     -6.319526      1.426929
  H      -3.906980     -7.939066      2.079498
  H      -1.408141     -4.110905      1.207652
  H      -2.858330     -4.931034      0.610129
  H      -1.184881     -5.500919      3.111448
  H      -1.530145     -6.615521      1.758637
  C       0.436863      1.360565      1.960951
  C      -0.713132      2.295636      2.347065
  C      -1.312356      1.969758      3.707400
  O      -1.817591      0.601517      3.752404
  C      -3.050930      0.408152      3.221061
  O      -3.787635      1.279547      2.770628
  N      -3.361816     -0.935729      3.291546
  C      -4.333189     -1.502385      2.372975
  C      -3.729341     -2.572701      1.446245
  C      -4.869114     -3.094510      0.506292
  C      -4.774281     -2.579032     -0.935808
  C      -4.474115     -1.081417     -0.951192
  C      -3.121308     -0.762787     -0.263079
  C      -2.607636     -1.934581      0.585258
  C     -11.060317     -0.725091      9.644562
  C     -10.911843     -2.016474      8.859885
  C      -9.535750     -2.116898      8.232648
  O      -9.459315     -3.389145      7.517779
  C      -8.287646     -3.641601      6.888412
  O      -7.317350     -2.864505      6.901271
  N      -8.322350     -4.843346      6.245643
  C      -7.158899     -5.387984      5.575925
  C      -7.099426     -5.149978      4.037160
  C      -8.153807     -6.059026      3.368871
  C      -8.357039     -5.744372      1.885749
  C      -8.896773     -4.305256      1.677347
  C      -8.794362     -3.483261      2.965726
  C      -7.441441     -3.674541      3.655827
  C      -2.286560      3.887267      7.900767
  C      -2.777089      2.546060      7.382678
  C      -1.688524      1.497197      7.477334
  O      -2.230555      0.251569      6.984931
  C      -1.325932     -0.715044      6.683928
  O      -0.111423     -0.616861      6.823482
  N      -1.988437     -1.822819      6.231384
  C      -1.287668     -2.938581      5.639912
  C      -1.605307     -4.360729      6.174644
  C      -1.904593     -4.338165      7.688274
  C      -0.756183     -3.782737      8.550800
  C       0.648133     -4.136850      8.001888
  C       0.591831     -5.386651      7.130504
  C      -0.315080     -5.205215      5.902641
  H       1.247842      1.406195      2.699894
  H       0.856706      1.632894      0.985537
  H       0.097155      0.315395      1.901124
  H      -1.509181      2.276009      1.579206
  H      -0.362686      3.345128      2.401623
  H      -2.130570      2.678589      3.970331
  H      -0.536732      1.980544      4.504578
  H      -2.562592     -1.538963      3.483460
  H      -4.754453     -0.684180      1.780897
  H      -5.178005     -1.953898      2.920105
  H      -4.881066     -4.190227      0.517424
  H      -5.835492     -2.787238      0.929949
  H      -5.725945     -2.792712     -1.464307
  H      -3.982089     -3.120281     -1.486649
  H      -4.472281     -0.698242     -1.983888
  H      -5.297980     -0.561983     -0.432426
  H      -3.217043      0.134320      0.356761
  H      -2.352339     -0.534228     -1.026591
  H      -2.199545     -2.698570     -0.099813
  H      -1.763567     -1.609500      1.227253
  H     -10.933682      0.162270      8.995100
  H     -10.303676     -0.661844     10.445234
  H     -12.065805     -0.673853     10.105698
  H     -11.677766     -2.071866      8.073785
  H     -11.069068     -2.881657      9.523025
  H      -8.740728     -2.095373      8.992680
  H      -9.350750     -1.299908      7.524124
  H      -9.165955     -5.393116      6.343695
  H      -7.120681     -6.472412      5.766264
  H      -6.268832     -4.946759      6.045700
  H      -7.915021     -7.117328      3.531601
  H      -9.101953     -5.896230      3.902734
  H      -9.039286     -6.483460      1.443052
  H      -7.396259     -5.854975      1.356800
  H      -8.319303     -3.804055      0.876567
  H      -9.946918     -4.328067      1.335517
  H      -9.606768     -3.757152      3.661265
  H      -8.934389     -2.414031      2.743045
  H      -7.416700     -3.028316      4.539946
  H      -6.650473     -3.327249      2.972111
  H      -3.088590      4.642153      7.827227
  H      -1.417599      4.243098      7.317540
  H      -1.976452      3.826052      8.956852
  H      -3.664505      2.217694      7.954481
  H      -3.094834      2.631302      6.331526
  H      -1.355763      1.351329      8.506321
  H      -0.820419      1.762882      6.880976
  H      -4.392275     -2.861659      6.167505
  H      -0.227420     -2.726564      5.815542
  H      -1.416998     -2.965909      4.540104
  H      -2.821498     -3.754828      7.868863
  H      -2.130544     -5.370940      7.998012
  H      -0.853365     -2.690694      8.648605
  H      -0.871380     -4.193029      9.562928
  H       1.355704     -4.292461      8.839305
  H       1.051969     -3.290230      7.410127
  H       0.221244     -6.227278      7.738620
  H       1.597715     -5.675279      6.792005
  H      -0.571883     -6.199024      5.525976
  H       0.244225     -4.719314      5.092269
  N      -4.883518     -2.796439      5.270452
  H      -5.875706     -2.843742      5.559996
  H      -4.725689     -1.849461      4.900332
  H      -2.965333     -1.665188      6.028549
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338265636293
  N      -3.194470     -3.684710      2.287723
  C      -2.347871     -4.609287      1.515457
  C      -1.952303     -5.807016      2.355663
  N      -3.113003     -6.283265      3.147192
  C      -4.179251     -6.915000      2.340431
  C      -5.470445     -6.853173      3.126631
  N      -5.695470     -5.475938      3.604933
  Mo     -4.015583     -4.434240      3.941907
  N      -2.762881     -4.941195      5.422479
  C      -2.980109     -6.386252      5.609314
  C      -2.693553     -7.137417      4.300350
  H      -4.020633     -6.582245      5.920200
  H      -2.349442     -6.791288      6.415778
  H      -3.233623     -8.088318      4.264562
  H      -1.627617     -7.358518      4.195036
  H      -6.269825     -7.183814      2.451490
  H      -5.449590     -7.578984      3.962213
  H      -4.291927     -6.337220      1.414824
  H      -3.911423     -7.951202      2.074687
  H      -1.419238     -4.117962      1.187500
  H      -2.871238     -4.930163      0.595244
  H      -1.187490     -5.508748      3.083894
  H      -1.539650     -6.617654      1.730240
  C       0.469689      1.331037      1.941779
  C      -0.670270      2.267575      2.360931
  C      -1.256139      1.939376      3.727733
  O      -1.776803      0.573321      3.763324
  C      -3.020596      0.397153      3.233493
  O      -3.743323      1.284723      2.794790
  N      -3.349730     -0.949520      3.287833
  C      -4.328515     -1.498690      2.368053
  C      -3.737555     -2.569667      1.440357
  C      -4.885506     -3.084008      0.513250
  C      -4.803333     -2.569862     -0.927187
  C      -4.496104     -1.072796     -0.943031
  C      -3.125071     -0.759479     -0.269253
  C      -2.623304     -1.935377      0.579527
  C     -10.993103     -0.721471      9.662153
  C     -10.869099     -2.018444      8.878764
  C      -9.503366     -2.118990      8.228395
  O      -9.445702     -3.396064      7.515739
  C      -8.271095     -3.676123      6.893249
  O      -7.287589     -2.932795      6.913047
  N      -8.318838     -4.857560      6.242261
  C      -7.162809     -5.403907      5.566347
  C      -7.101496     -5.156794      4.029326
  C      -8.156497     -6.061915      3.355888
  C      -8.357917     -5.741409      1.875245
  C      -8.894772     -4.301984      1.673776
  C      -8.790144     -3.479873      2.961225
  C      -7.439136     -3.678640      3.657809
  C      -2.343501      3.931108      7.874709
  C      -2.822660      2.548652      7.395384
  C      -1.726349      1.508738      7.505298
  O      -2.258099      0.253924      6.988987
  C      -1.340755     -0.710014      6.700988
  O      -0.129326     -0.605669      6.851196
  N      -2.000345     -1.822820      6.238574
  C      -1.288726     -2.932217      5.647251
  C      -1.611974     -4.356142      6.170209
  C      -1.928184     -4.328675      7.675488
  C      -0.793046     -3.760885      8.551691
  C       0.617457     -4.107663      8.021352
  C       0.579717     -5.371019      7.155562
  C      -0.315776     -5.194457      5.913758
  H       1.292555      1.359003      2.672966
  H       0.874782      1.616726      0.959472
  H       0.126260      0.288596      1.867793
  H      -1.477392      2.254988      1.609740
  H      -0.311814      3.309267      2.413400
  H      -2.066020      2.649378      4.004832
  H      -0.473660      1.942932      4.512969
  H      -2.559078     -1.568237      3.478239
  H      -4.739327     -0.673611      1.775991
  H      -5.176595     -1.941032      2.913946
  H      -4.894195     -4.182044      0.523229
  H      -5.848933     -2.771032      0.951420
  H      -5.754055     -2.778713     -1.448388
  H      -4.022081     -3.119244     -1.481100
  H      -4.507972     -0.701461     -1.972658
  H      -5.306555     -0.540435     -0.414770
  H      -3.198467      0.165577      0.345271
  H      -2.348438     -0.554059     -1.036519
  H      -2.220337     -2.701443     -0.091050
  H      -1.789236     -1.609117      1.215546
  H     -10.849328      0.146647      9.002024
  H     -10.251137     -0.660787     10.465151
  H     -11.982252     -0.642204     10.130892
  H     -11.646632     -2.076435      8.096047
  H     -11.023644     -2.884332      9.556666
  H      -8.692256     -2.092108      8.986393
  H      -9.326189     -1.298184      7.501269
  H      -9.171901     -5.392000      6.329114
  H      -7.130649     -6.489235      5.750531
  H      -6.271375     -4.969434      6.038048
  H      -7.920100     -7.120847      3.514185
  H      -9.104194     -5.899853      3.889389
  H      -9.040657     -6.477884      1.427872
  H      -7.397705     -5.850829      1.347522
  H      -8.323098     -3.800903      0.875869
  H      -9.941186     -4.325103      1.336809
  H      -9.606953     -3.747910      3.655530
  H      -8.925268     -2.409211      2.735873
  H      -7.417885     -3.039264      4.548992
  H      -6.640465     -3.326211      2.982385
  H      -3.146072      4.671584      7.809720
  H      -1.509825      4.296672      7.269385
  H      -2.002797      3.902796      8.920305
  H      -3.682604      2.219648      7.987288
  H      -3.160558      2.597156      6.347599
  H      -1.412175      1.363978      8.556219
  H      -0.832132      1.787850      6.924958
  H      -4.386503     -2.869387      6.156682
  H      -0.230605     -2.718022      5.844000
  H      -1.400442     -2.952186      4.543125
  H      -2.846912     -3.750862      7.839548
  H      -2.154041     -5.357307      7.985713
  H      -0.893019     -2.666228      8.648637
  H      -0.922821     -4.170767      9.563095
  H       1.315969     -4.252994      8.859834
  H       1.019006     -3.256355      7.437263
  H       0.204225     -6.221970      7.760787
  H       1.599350     -5.654237      6.834137
  H      -0.566776     -6.194232      5.533956
  H       0.251008     -4.701142      5.106317
  N      -4.884424     -2.803972      5.260749
  H      -5.881618     -2.853798      5.554119
  H      -4.727319     -1.853129      4.890573
  H      -2.976515     -1.665635      6.037353
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338617651691
  N      -3.196641     -3.678113      2.282417
  C      -2.351024     -4.604858      1.511173
  C      -1.956274     -5.802609      2.351027
  N      -3.117774     -6.279703      3.143092
  C      -4.180245     -6.915599      2.336834
  C      -5.474506     -6.846752      3.114385
  N      -5.701086     -5.468408      3.593348
  Mo     -4.021127     -4.428606      3.934548
  N      -2.768686     -4.928026      5.417113
  C      -2.978303     -6.374339      5.606605
  C      -2.692302     -7.130854      4.299714
  H      -4.016476     -6.574483      5.922866
  H      -2.342180     -6.775519      6.410924
  H      -3.231183     -8.090881      4.271695
  H      -1.618244     -7.348736      4.192968
  H      -6.266290     -7.172263      2.434346
  H      -5.462156     -7.573662      3.946218
  H      -4.286512     -6.343674      1.408222
  H      -3.912259     -7.954160      2.078369
  H      -1.423222     -4.116464      1.184192
  H      -2.872794     -4.924568      0.592824
  H      -1.192954     -5.504927      3.079081
  H      -1.542170     -6.612443      1.725599
  C       0.536402      1.288496      1.934600
  C      -0.605703      2.224939      2.358564
  C      -1.208627      1.907506      3.723958
  O      -1.739007      0.556204      3.770899
  C      -2.983291      0.387869      3.232760
  O      -3.692379      1.276138      2.790824
  N      -3.330783     -0.950408      3.288887
  C      -4.321983     -1.487846      2.364680
  C      -3.740488     -2.564599      1.433407
  C      -4.891863     -3.080531      0.511529
  C      -4.809788     -2.561412     -0.928604
  C      -4.509989     -1.063139     -0.958969
  C      -3.150605     -0.752997     -0.282888
  C      -2.631331     -1.932103      0.563443
  C     -11.008784     -0.777883      9.709993
  C     -10.869358     -2.072403      8.908387
  C      -9.494892     -2.180054      8.278140
  O      -9.437218     -3.435033      7.542467
  C      -8.269642     -3.682877      6.909723
  O      -7.287697     -2.924669      6.934536
  N      -8.321953     -4.868619      6.240196
  C      -7.164494     -5.411441      5.556035
  C      -7.105784     -5.151907      4.021893
  C      -8.165206     -6.048272      3.343070
  C      -8.359818     -5.719610      1.862459
  C      -8.894311     -4.279817      1.672876
  C      -8.789005     -3.463813      2.966003
  C      -7.439772     -3.670229      3.664747
  C      -2.353513      3.960318      7.825304
  C      -2.836251      2.575463      7.368791
  C      -1.751247      1.528400      7.499645
  O      -2.282199      0.275759      6.983824
  C      -1.358545     -0.686668      6.705393
  O      -0.152636     -0.573586      6.854003
  N      -2.013511     -1.807469      6.244067
  C      -1.293264     -2.913939      5.657750
  C      -1.620840     -4.341223      6.170171
  C      -1.938515     -4.311698      7.675282
  C      -0.805010     -3.740147      8.551676
  C       0.599487     -4.100258      8.037738
  C       0.545045     -5.367118      7.180483
  C      -0.325353     -5.184297      5.921774
  H       1.363195      1.310362      2.668953
  H       0.944436      1.572329      0.946776
  H       0.191226      0.252828      1.857785
  H      -1.411908      2.211365      1.609215
  H      -0.239170      3.256434      2.404091
  H      -2.011239      2.597361      3.983846
  H      -0.449461      1.921832      4.503170
  H      -2.546994     -1.581555      3.480719
  H      -4.725608     -0.652387      1.775299
  H      -5.176956     -1.922331      2.904970
  H      -4.894788     -4.182937      0.526121
  H      -5.859477     -2.771558      0.952527
  H      -5.748231     -2.778087     -1.443365
  H      -4.029123     -3.101332     -1.474055
  H      -4.513379     -0.690470     -1.988555
  H      -5.320395     -0.532207     -0.442451
  H      -3.231536      0.159815      0.336424
  H      -2.387505     -0.537087     -1.046172
  H      -2.229727     -2.699884     -0.118262
  H      -1.787906     -1.608646      1.200337
  H     -10.865930      0.107889      9.071399
  H     -10.265310     -0.729528     10.522841
  H     -12.008307     -0.704192     10.161787
  H     -11.633040     -2.111365      8.118227
  H     -11.036411     -2.942217      9.558349
  H      -8.697227     -2.180607      9.035771
  H      -9.302379     -1.352556      7.578339
  H      -9.172249     -5.423620      6.329033
  H      -7.137682     -6.498634      5.728328
  H      -6.269031     -4.986068      6.029371
  H      -7.936084     -7.111036      3.499308
  H      -9.114837     -5.878412      3.875586
  H      -9.041344     -6.451668      1.404884
  H      -7.397071     -5.826057      1.339308
  H      -8.326332     -3.776303      0.880812
  H      -9.937732     -4.301343      1.337744
  H      -9.606966     -3.733024      3.656870
  H      -8.922090     -2.391602      2.748342
  H      -7.419315     -3.037918      4.562217
  H      -6.638892     -3.314190      2.995825
  H      -3.147388      4.713161      7.730958
  H      -1.504556      4.306429      7.222612
  H      -2.032888      3.940237      8.882548
  H      -3.693143      2.256245      7.962578
  H      -3.169132      2.619214      6.324965
  H      -1.456123      1.380856      8.560384
  H      -0.838219      1.803561      6.928931
  H      -4.369420     -2.863985      6.144750
  H      -0.238998     -2.698281      5.874874
  H      -1.386920     -2.926490      4.551477
  H      -2.858499     -3.736831      7.833487
  H      -2.160309     -5.339864      7.991494
  H      -0.901094     -2.648510      8.629124
  H      -0.938610     -4.138321      9.570500
  H       1.291702     -4.237168      8.886866
  H       1.011478     -3.265404      7.445856
  H       0.143507     -6.198873      7.786174
  H       1.554746     -5.672153      6.877489
  H      -0.580742     -6.183286      5.529626
  H       0.259475     -4.688856      5.121907
  N      -4.881610     -2.799203      5.256348
  H      -5.875935     -2.857670      5.563195
  H      -4.733973     -1.845305      4.886986
  H      -2.989804     -1.651795      6.043343
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338497747545
  N      -3.203917     -3.666021      2.281033
  C      -2.354365     -4.587976      1.510895
  C      -1.951465     -5.781684      2.357983
  N      -3.110764     -6.265777      3.149881
  C      -4.173379     -6.907299      2.343262
  C      -5.468561     -6.845977      3.122977
  N      -5.699329     -5.466376      3.596186
  Mo     -4.019774     -4.418698      3.935158
  N      -2.766428     -4.909612      5.423328
  C      -2.971246     -6.358009      5.613879
  C      -2.678217     -7.115231      4.308504
  H      -4.009072     -6.563647      5.927635
  H      -2.336667     -6.756282      6.421457
  H      -3.209392     -8.083652      4.280504
  H      -1.600078     -7.322327      4.205289
  H      -6.262962     -7.181464      2.445860
  H      -5.449052     -7.570223      3.960190
  H      -4.284327     -6.333594      1.413897
  H      -3.901908     -7.945506      2.084349
  H      -1.427114     -4.091940      1.178090
  H      -2.879244     -4.915826      0.592386
  H      -1.189370     -5.475280      3.087134
  H      -1.532455     -6.592273      1.736965
  C       0.545073      1.240859      1.953426
  C      -0.572520      2.194700      2.359582
  C      -1.180941      1.880388      3.715305
  O      -1.731389      0.536433      3.765515
  C      -2.967381      0.382155      3.229527
  O      -3.665196      1.275688      2.786418
  N      -3.331740     -0.946857      3.289339
  C      -4.326926     -1.478555      2.369314
  C      -3.748188     -2.554159      1.434591
  C      -4.899700     -3.073745      0.517894
  C      -4.843340     -2.538027     -0.923852
  C      -4.534827     -1.036928     -0.940822
  C      -3.172517     -0.740039     -0.282335
  C      -2.647770     -1.918147      0.560082
  C     -11.044894     -0.793822      9.690679
  C     -10.887939     -2.102541      8.902336
  C      -9.505973     -2.198504      8.280340
  O      -9.437468     -3.446916      7.552406
  C      -8.274413     -3.681947      6.912286
  O      -7.297434     -2.937444      6.926232
  N      -8.321807     -4.866498      6.240707
  C      -7.162101     -5.409325      5.557941
  C      -7.104409     -5.151487      4.023889
  C      -8.160166     -6.049968      3.345872
  C      -8.351427     -5.723599      1.863184
  C      -8.892966     -4.286791      1.675143
  C      -8.794440     -3.473088      2.970108
  C      -7.447084     -3.671781      3.663186
  C      -2.323225      3.934289      7.814262
  C      -2.821048      2.588836      7.320808
  C      -1.750556      1.543226      7.470743
  O      -2.288030      0.297480      6.972291
  C      -1.368349     -0.666521      6.697051
  O      -0.152841     -0.552277      6.845355
  N      -2.021295     -1.790887      6.251118
  C      -1.297402     -2.894823      5.664605
  C      -1.618181     -4.323753      6.175556
  C      -1.935429     -4.308177      7.686375
  C      -0.798928     -3.745968      8.565178
  C       0.606620     -4.126240      8.048917
  C       0.550975     -5.369621      7.170947
  C      -0.315006     -5.162360      5.920258
  H       1.362005      1.245041      2.694731
  H       0.961501      1.528234      0.976437
  H       0.183021      0.204507      1.873692
  H      -1.372087      2.196447      1.607368
  H      -0.189165      3.224027      2.405727
  H      -1.967361      2.586980      3.971010
  H      -0.420705      1.876561      4.497212
  H      -2.556471     -1.580299      3.478853
  H      -4.729651     -0.641947      1.786247
  H      -5.181275     -1.913311      2.913950
  H      -4.888920     -4.177989      0.518850
  H      -5.865148     -2.784109      0.974402
  H      -5.800884     -2.737399     -1.428272
  H      -4.073834     -3.086247     -1.499662
  H      -4.552392     -0.653243     -1.968535
  H      -5.334490     -0.501725     -0.408929
  H      -3.244405      0.164295      0.333348
  H      -2.425971     -0.524269     -1.052145
  H      -2.250558     -2.680294     -0.121211
  H      -1.805419     -1.596075      1.188800
  H     -10.893460      0.076987      9.047862
  H     -10.325399     -0.733008     10.515780
  H     -12.042962     -0.705387     10.123773
  H     -11.653624     -2.157551      8.104866
  H     -11.047943     -2.973967      9.560923
  H      -8.709646     -2.192188      9.035799
  H      -9.317421     -1.370767      7.578786
  H      -9.164134     -5.430613      6.339134
  H      -7.133517     -6.496476      5.730571
  H      -6.267150     -4.985636      6.031836
  H      -7.930030     -7.114524      3.506668
  H      -9.111862     -5.875685      3.876138
  H      -9.026143     -6.458745      1.402360
  H      -7.386540     -5.824536      1.344086
  H      -8.325902     -3.780689      0.886987
  H      -9.933839     -4.311232      1.336433
  H      -9.605092     -3.750962      3.657500
  H      -8.935811     -2.402205      2.760592
  H      -7.427163     -3.033900      4.554183
  H      -6.656939     -3.318646      2.990810
  H      -3.105281      4.689662      7.702206
  H      -1.430250      4.277012      7.244620
  H      -2.047406      3.886262      8.877407
  H      -3.726444      2.270558      7.879046
  H      -3.109031      2.659607      6.264335
  H      -1.466225      1.402057      8.523382
  H      -0.836073      1.806659      6.903532
  H      -4.369143     -2.855700      6.137978
  H      -0.243814     -2.676626      5.880048
  H      -1.391562     -2.905398      4.561488
  H      -2.863171     -3.733955      7.856364
  H      -2.153359     -5.346761      7.994558
  H      -0.885258     -2.646198      8.641320
  H      -0.942809     -4.144807      9.590554
  H       1.279480     -4.291293      8.897184
  H       1.038557     -3.299287      7.477046
  H       0.143523     -6.202754      7.761950
  H       1.559574     -5.677046      6.860694
  H      -0.563552     -6.145260      5.513307
  H       0.271844     -4.658661      5.136243
  N      -4.887992     -2.795492      5.256185
  H      -5.872700     -2.861774      5.570427
  H      -4.752287     -1.844814      4.889735
  H      -2.995537     -1.639549      6.040099
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337829698065
  N      -3.201656     -3.669577      2.287542
  C      -2.349727     -4.588972      1.513483
  C      -1.951117     -5.787797      2.354011
  N      -3.112924     -6.269553      3.141932
  C      -4.178831     -6.894830      2.331077
  C      -5.473815     -6.841257      3.122614
  N      -5.700244     -5.467076      3.605545
  Mo     -4.016782     -4.426600      3.943587
  N      -2.760055     -4.936389      5.422769
  C      -2.973569     -6.382214      5.604345
  C      -2.689014     -7.129178      4.291990
  H      -4.012520     -6.582746      5.919177
  H      -2.339403     -6.789284      6.407263
  H      -3.228451     -8.085405      4.256615
  H      -1.617022     -7.346833      4.183216
  H      -6.278360     -7.172642      2.448568
  H      -5.446382     -7.570832      3.960067
  H      -4.293810     -6.307438      1.409076
  H      -3.907754     -7.928223      2.057256
  H      -1.419894     -4.094299      1.184847
  H      -2.873005     -4.909958      0.590806
  H      -1.189246     -5.489011      3.084637
  H      -1.533660     -6.596063      1.728914
  C       0.485532      1.280569      2.031286
  C      -0.638830      2.235509      2.373278
  C      -1.273429      1.930401      3.710582
  O      -1.806458      0.576742      3.767107
  C      -3.023491      0.398122      3.226479
  O      -3.737033      1.276345      2.770077
  N      -3.357256     -0.936089      3.295155
  C      -4.339421     -1.487453      2.376269
  C      -3.746918     -2.556596      1.442725
  C      -4.888318     -3.074247      0.513040
  C      -4.803439     -2.560367     -0.926082
  C      -4.499266     -1.059296     -0.951830
  C      -3.150199     -0.747398     -0.270851
  C      -2.639362     -1.915841      0.582424
  C     -11.054276     -0.727036      9.637609
  C     -10.884940     -2.041357      8.860388
  C      -9.506544     -2.160565      8.259525
  O      -9.431055     -3.430656      7.549203
  C      -8.267849     -3.674004      6.913108
  O      -7.296904     -2.921677      6.919738
  N      -8.310942     -4.867144      6.255155
  C      -7.153604     -5.408837      5.572031
  C      -7.102462     -5.154606      4.037925
  C      -8.158977     -6.057273      3.367212
  C      -8.354728     -5.737348      1.882199
  C      -8.899846     -4.302228      1.689056
  C      -8.802267     -3.492114      2.988314
  C      -7.450419     -3.678177      3.669872
  C      -2.315882      3.933800      7.817577
  C      -2.798652      2.583435      7.338889
  C      -1.718135      1.509208      7.488210
  O      -2.254350      0.263432      6.999549
  C      -1.344692     -0.697792      6.691112
  O      -0.137713     -0.586249      6.826265
  N      -1.998407     -1.817530      6.244107
  C      -1.287256     -2.925390      5.646701
  C      -1.605257     -4.351957      6.168081
  C      -1.914141     -4.332716      7.680271
  C      -0.767333     -3.761837      8.540783
  C       0.636400     -4.133015      8.026038
  C       0.585760     -5.382997      7.150148
  C      -0.303151     -5.188064      5.906695
  H       1.277913      1.312021      2.785899
  H       0.932772      1.544275      1.072853
  H       0.119479      0.240038      1.972416
  H      -1.415121      2.223574      1.596553
  H      -0.262261      3.275947      2.418622
  H      -2.074575      2.648276      3.942297
  H      -0.518910      1.936318      4.516721
  H      -2.573270     -1.549463      3.490090
  H      -4.754970     -0.659896      1.788945
  H      -5.185774     -1.933705      2.921232
  H      -4.899728     -4.173205      0.520816
  H      -5.846204     -2.763369      0.946484
  H      -5.752760     -2.769932     -1.444952
  H      -4.023093     -3.111295     -1.480532
  H      -4.500958     -0.682783     -1.993415
  H      -5.319223     -0.523239     -0.433108
  H      -3.239411      0.155831      0.337593
  H      -2.390402     -0.525413     -1.026788
  H      -2.228739     -2.672639     -0.081963
  H      -1.815502     -1.584637      1.216423
  H     -10.915594      0.153206      8.986384
  H     -10.321681     -0.653336     10.464514
  H     -12.061947     -0.657069     10.068299
  H     -11.623897     -2.099969      8.056977
  H     -11.058881     -2.893160      9.516710
  H      -8.725446     -2.137738      9.031589
  H      -9.309651     -1.349281      7.544105
  H      -9.151348     -5.425180      6.356456
  H      -7.120327     -6.494890      5.749538
  H      -6.259708     -4.978825      6.040679
  H      -7.926531     -7.120841      3.533123
  H      -9.110503     -5.882159      3.899184
  H      -9.030485     -6.474836      1.426658
  H      -7.390189     -5.839257      1.360055
  H      -8.325711     -3.793628      0.897982
  H      -9.946676     -4.327755      1.344258
  H      -9.604897     -3.782743      3.677719
  H      -8.952506     -2.423841      2.786487
  H      -7.423406     -3.033038      4.553245
  H      -6.671486     -3.328812      2.986769
  H      -3.104790      4.705892      7.714783
  H      -1.448240      4.260648      7.232825
  H      -2.021980      3.890480      8.870650
  H      -3.696700      2.288109      7.909949
  H      -3.092099      2.649923      6.278207
  H      -1.420281      1.366671      8.541382
  H      -0.816997      1.753255      6.906787
  H      -4.369198     -2.871018      6.155565
  H      -0.231359     -2.711301      5.837956
  H      -1.404603     -2.939830      4.546430
  H      -2.847237     -3.759995      7.858037
  H      -2.125506     -5.374162      7.993441
  H      -0.856092     -2.681364      8.606193
  H      -0.893075     -4.142708      9.552996
  H       1.311992     -4.292951      8.869199
  H       1.061430     -3.298512      7.456362
  H       0.196620     -6.227321      7.749465
  H       1.600856     -5.676706      6.828707
  H      -0.553119     -6.175619      5.511247
  H       0.271611     -4.687304      5.109569
  N      -4.881954     -2.807231      5.274462
  H      -5.860326     -2.873949      5.583413
  H      -4.745636     -1.856319      4.915446
  H      -2.976320     -1.661290      6.040519
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338416855478
  N      -3.193452     -3.689963      2.291548
  C      -2.344465     -4.616213      1.522921
  C      -1.956513     -5.814695      2.365856
  N      -3.122184     -6.284034      3.151633
  C      -4.188425     -6.906945      2.339554
  C      -5.482973     -6.845358      3.129473
  N      -5.703613     -5.469080      3.607265
  Mo     -4.018955     -4.432680      3.948526
  N      -2.766200     -4.945141      5.425908
  C      -2.986085     -6.389570      5.614795
  C      -2.711654     -7.143213      4.303033
  H      -4.025167     -6.582146      5.935564
  H      -2.350990     -6.795510      6.416953
  H      -3.264361     -8.086856      4.268187
  H      -1.647953     -7.377646      4.193645
  H      -6.288842     -7.176259      2.456185
  H      -5.459474     -7.571086      3.969584
  H      -4.298570     -6.321949      1.416150
  H      -3.921501     -7.942082      2.069357
  H      -1.412107     -4.127193      1.197826
  H      -2.865433     -4.936882      0.600038
  H      -1.194554     -5.519104      3.097503
  H      -1.544455     -6.628115      1.743776
  C       0.440778      1.339789      2.032211
  C      -0.704144      2.280243      2.369108
  C      -1.339927      1.967554      3.707262
  O      -1.844430      0.602952      3.760729
  C      -3.056451      0.401555      3.212536
  O      -3.784440      1.268199      2.747151
  N      -3.369216     -0.939858      3.284274
  C      -4.336974     -1.506913      2.363325
  C      -3.731409     -2.577150      1.439953
  C      -4.863099     -3.094114      0.496396
  C      -4.748561     -2.590635     -0.942382
  C      -4.452328     -1.091412     -0.973687
  C      -3.120327     -0.768140     -0.264749
  C      -2.608355     -1.941077      0.588651
  C     -11.004750     -0.695172      9.633897
  C     -10.862985     -2.008324      8.864576
  C      -9.491764     -2.129796      8.244207
  O      -9.427005     -3.401560      7.539188
  C      -8.267438     -3.646500      6.901226
  O      -7.299175     -2.879837      6.902501
  N      -8.312931     -4.844435      6.254295
  C      -7.157371     -5.390507      5.574480
  C      -7.105930     -5.148553      4.037121
  C      -8.165818     -6.053785      3.374697
  C      -8.366415     -5.742448      1.889007
  C      -8.904165     -4.304171      1.684570
  C      -8.800495     -3.485043      2.975519
  C      -7.447923     -3.673074      3.654897
  C      -2.337993      3.932807      7.917185
  C      -2.809302      2.560414      7.396368
  C      -1.715329      1.507327      7.500060
  O      -2.240813      0.244865      7.000087
  C      -1.331011     -0.714596      6.677977
  O      -0.129032     -0.612369      6.811635
  N      -1.988083     -1.824139      6.219573
  C      -1.288230     -2.937685      5.625063
  C      -1.603038     -4.359674      6.159691
  C      -1.899086     -4.332536      7.674104
  C      -0.750033     -3.778903      8.541393
  C       0.646631     -4.136526      7.997110
  C       0.594316     -5.385190      7.118125
  C      -0.307807     -5.196893      5.886406
  H       1.232301      1.393844      2.784410
  H       0.891236      1.595414      1.072552
  H       0.087030      0.297127      1.981862
  H      -1.477997      2.256010      1.584697
  H      -0.345103      3.328797      2.420294
  H      -2.159288      2.672287      3.936737
  H      -0.589114      1.989706      4.519414
  H      -2.577401     -1.540106      3.485066
  H      -4.755067     -0.687978      1.766859
  H      -5.183411     -1.956726      2.905989
  H      -4.884558     -4.190477      0.513918
  H      -5.827034     -2.771428      0.908775
  H      -5.683236     -2.812123     -1.476908
  H      -3.952693     -3.134715     -1.471932
  H      -4.429002     -0.720352     -2.012702
  H      -5.286756     -0.562908     -0.479319
  H      -3.232616      0.126676      0.349689
  H      -2.350868     -0.531830     -1.005673
  H      -2.194194     -2.708909     -0.090024
  H      -1.770691     -1.614022      1.237103
  H     -10.854283      0.170806      8.968570
  H     -10.274593     -0.623412     10.452963
  H     -12.002435     -0.611550     10.080235
  H     -11.616755     -2.072244      8.065870
  H     -11.034848     -2.860868      9.542949
  H      -8.705666     -2.106057      9.010051
  H      -9.294169     -1.323965      7.522813
  H      -9.154703     -5.396409      6.358195
  H      -7.122861     -6.474978      5.761735
  H      -6.263760     -4.955764      6.039657
  H      -7.934168     -7.115433      3.544413
  H      -9.114280     -5.878119      3.908761
  H      -9.049025     -6.480443      1.443885
  H      -7.404585     -5.853984      1.362122
  H      -8.327023     -3.803215      0.887660
  H      -9.951954     -4.326225      1.341861
  H      -9.603737     -3.766549      3.670352
  H      -8.945511     -2.416882      2.762532
  H      -7.415557     -3.021252      4.531731
  H      -6.668553     -3.332954      2.964865
  H      -3.141101      4.681011      7.852040
  H      -1.489349      4.308855      7.331499
  H      -2.019641      3.880285      8.971836
  H      -3.692523      2.222202      7.969773
  H      -3.122655      2.636032      6.332145
  H      -1.387693      1.366106      8.535696
  H      -0.849808      1.779406      6.906869
  H      -4.381177     -2.866735      6.162916
  H      -0.229661     -2.726587      5.800684
  H      -1.419167     -2.960366      4.526768
  H      -2.809604     -3.748857      7.849818
  H      -2.131346     -5.356826      7.985602
  H      -0.840208     -2.692282      8.635023
  H      -0.865039     -4.184523      9.558080
  H       1.340666     -4.292443      8.831064
  H       1.053935     -3.293861      7.417482
  H       0.219085     -6.231486      7.721088
  H       1.605132     -5.671445      6.782167
  H      -0.561188     -6.188149      5.499851
  H       0.255136     -4.701146      5.081039
  N      -4.876718     -2.801451      5.269109
  H      -5.862646     -2.855290      5.563925
  H      -4.726727     -1.853568      4.902645
  H      -2.968353     -1.666158      6.025099
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.337800441309
  N      -3.190347     -3.695047      2.295922
  C      -2.341993     -4.621977      1.529808
  C      -1.953968     -5.820931      2.374526
  N      -3.119571     -6.290386      3.163085
  C      -4.188896     -6.921373      2.354585
  C      -5.481688     -6.854428      3.140294
  N      -5.702426     -5.475228      3.612135
  Mo     -4.018947     -4.437175      3.951307
  N      -2.769435     -4.945794      5.433182
  C      -2.990003     -6.389553      5.626861
  C      -2.707001     -7.146116      4.319508
  H      -4.030785     -6.581206      5.940877
  H      -2.360167     -6.792337      6.435274
  H      -3.255237     -8.094302      4.284564
  H      -1.641569     -7.374923      4.216480
  H      -6.282923     -7.186535      2.466272
  H      -5.463109     -7.576902      3.979517
  H      -4.298587     -6.343935      1.426054
  H      -3.924541     -7.959947      2.092911
  H      -1.410378     -4.131927      1.205461
  H      -2.862020     -4.943092      0.608191
  H      -1.189430     -5.523994      3.105308
  H      -1.543172     -6.636221      1.753523
  C       0.465947      1.397074      1.959819
  C      -0.711138      2.303931      2.359136
  C      -1.327714      1.973438      3.718372
  O      -1.820447      0.605123      3.762363
  C      -3.066131      0.398234      3.224392
  O      -3.807851      1.260827      2.776095
  N      -3.374511     -0.947432      3.287885
  C      -4.336491     -1.517375      2.362744
  C      -3.725691     -2.582357      1.441990
  C      -4.858838     -3.100470      0.495998
  C      -4.747610     -2.589535     -0.953115
  C      -4.446547     -1.092251     -0.972291
  C      -3.101590     -0.767130     -0.259522
  C      -2.603439     -1.938449      0.596991
  C     -11.039527     -0.724713      9.659830
  C     -10.894169     -2.019712      8.874467
  C      -9.522754     -2.120846      8.239066
  O      -9.449366     -3.398394      7.522772
  C      -8.279609     -3.650858      6.889153
  O      -7.305909     -2.867399      6.904401
  N      -8.321857     -4.842347      6.249862
  C      -7.163521     -5.384748      5.574621
  C      -7.106145     -5.147383      4.036281
  C      -8.167007     -6.051562      3.372318
  C      -8.372868     -5.734668      1.890646
  C      -8.902950     -4.291808      1.681645
  C      -8.790026     -3.466662      2.963911
  C      -7.436675     -3.669676      3.653562
  C      -2.309915      3.888831      7.921549
  C      -2.792921      2.530596      7.399621
  C      -1.692260      1.491406      7.485172
  O      -2.233079      0.247501      6.963915
  C      -1.322281     -0.720585      6.672214
  O      -0.098622     -0.629580      6.823619
  N      -1.988195     -1.821520      6.207715
  C      -1.290920     -2.940797      5.622460
  C      -1.608130     -4.358867      6.164577
  C      -1.903540     -4.321524      7.675668
  C      -0.756473     -3.764631      8.541604
  C       0.642617     -4.110391      7.990366
  C       0.585107     -5.370964      7.127676
  C      -0.321436     -5.203510      5.896105
  H       1.276709      1.449320      2.708435
  H       0.887815      1.685961      0.979677
  H       0.148814      0.349599      1.881271
  H      -1.504033      2.265890      1.592613
  H      -0.374234      3.350763      2.413747
  H      -2.156377      2.645362      3.968397
  H      -0.577839      2.011340      4.512032
  H      -2.572763     -1.546727      3.483178
  H      -4.753700     -0.703117      1.765445
  H      -5.183000     -1.966954      2.902781
  H      -4.867778     -4.201168      0.520235
  H      -5.839680     -2.786494      0.912313
  H      -5.689332     -2.804269     -1.494305
  H      -3.946018     -3.137688     -1.490746
  H      -4.423165     -0.727046     -2.001501
  H      -5.274685     -0.562369     -0.478465
  H      -3.206493      0.147324      0.359719
  H      -2.310538     -0.542597     -1.006490
  H      -2.184427     -2.695747     -0.067352
  H      -1.784305     -1.609116      1.244312
  H     -10.917237      0.160018      9.012302
  H     -10.280745     -0.661409     10.454637
  H     -12.040651     -0.669495     10.125877
  H     -11.668996     -2.078402      8.093088
  H     -11.041980     -2.887365      9.539793
  H      -8.722328     -2.098641      8.994508
  H      -9.344499     -1.303484      7.533654
  H      -9.168055     -5.388162      6.351021
  H      -7.126355     -6.469416      5.764423
  H      -6.272682     -4.942486      6.042093
  H      -7.932820     -7.109813      3.533742
  H      -9.112295     -5.887495      3.909315
  H      -9.062662     -6.469839      1.451844
  H      -7.413918     -5.851505      1.358082
  H      -8.328102     -3.794740      0.878196
  H      -9.952296     -4.310459      1.347231
  H      -9.605858     -3.729281      3.664059
  H      -8.919599     -2.396202      2.732337
  H      -7.405408     -3.025096      4.538083
  H      -6.640196     -3.326834      2.967756
  H      -3.115741      4.620068      7.886018
  H      -1.476215      4.278503      7.326856
  H      -1.964519      3.828553      8.957320
  H      -3.666993      2.187408      7.979978
  H      -3.126820      2.608139      6.347431
  H      -1.366204      1.335271      8.527712
  H      -0.807056      1.773782      6.896362
  H      -4.401057     -2.859051      6.162896
  H      -0.229973     -2.729303      5.796110
  H      -1.421670     -2.971754      4.522571
  H      -2.808959     -3.734573      7.846041
  H      -2.139428     -5.341820      7.990503
  H      -0.853927     -2.673020      8.646139
  H      -0.868966     -4.178852      9.554420
  H       1.357340     -4.251580      8.826531
  H       1.036667     -3.262787      7.390910
  H       0.215503     -6.206718      7.741140
  H       1.587016     -5.660794      6.793311
  H      -0.580821     -6.206677      5.527498
  H       0.235647     -4.720692      5.078099
  N      -4.882694     -2.795214      5.257510
  H      -5.880961     -2.835805      5.538676
  H      -4.717574     -1.851012      4.880851
  H      -2.967577     -1.665241      6.011752
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338094379074
  N      -3.194368     -3.683293      2.292706
  C      -2.345289     -4.607797      1.525153
  C      -1.952404     -5.805314      2.368837
  N      -3.115398     -6.281128      3.158084
  C      -4.182683     -6.914678      2.350488
  C      -5.475267     -6.847947      3.132147
  N      -5.698342     -5.470380      3.610236
  Mo     -4.016460     -4.430730      3.947872
  N      -2.764845     -4.936111      5.431305
  C      -2.982921     -6.380929      5.621182
  C      -2.694840     -7.135322      4.314247
  H      -4.023692     -6.576047      5.931413
  H      -2.353727     -6.784564      6.429507
  H      -3.235032     -8.091209      4.280470
  H      -1.625124     -7.354593      4.211591
  H      -6.271281     -7.175542      2.454493
  H      -5.460575     -7.573565      3.965326
  H      -4.291561     -6.339863      1.421844
  H      -3.917864     -7.953247      2.089517
  H      -1.415711     -4.115526      1.199700
  H      -2.865442     -4.930175      0.604137
  H      -1.188907     -5.505646      3.099234
  H      -1.538374     -6.617684      1.746414
  C       0.498005      1.369106      1.916760
  C      -0.663042      2.280211      2.353568
  C      -1.251952      1.944483      3.724936
  O      -1.762348      0.581347      3.763354
  C      -3.018004      0.396584      3.234718
  O      -3.746522      1.274564      2.799186
  N      -3.347871     -0.946145      3.293066
  C      -4.331491     -1.501055      2.370246
  C      -3.735292     -2.572460      1.441181
  C      -4.876207     -3.093669      0.508395
  C      -4.784988     -2.570412     -0.930244
  C      -4.491784     -1.073013     -0.952397
  C      -3.133406     -0.756867     -0.267281
  C      -2.620138     -1.932779      0.580406
  C     -11.077776     -0.761453      9.662535
  C     -10.922079     -2.057681      8.878574
  C      -9.542247     -2.136893      8.240518
  O      -9.459828     -3.409788      7.525046
  C      -8.282014     -3.673926      6.897466
  O      -7.303515     -2.918657      6.918367
  N      -8.320173     -4.853156      6.248513
  C      -7.161236     -5.395255      5.572312
  C      -7.102938     -5.148503      4.035786
  C      -8.160996     -6.050974      3.364389
  C      -8.364391     -5.727419      1.884173
  C      -8.900619     -4.286945      1.683717
  C      -8.790647     -3.465674      2.970205
  C      -7.437416     -3.669649      3.664720
  C      -2.299528      3.907677      7.859387
  C      -2.788430      2.544539      7.383254
  C      -1.701224      1.504843      7.480140
  O      -2.244532      0.261125      6.974739
  C      -1.333218     -0.705457      6.688015
  O      -0.122736     -0.604985      6.826630
  N      -1.994884     -1.814971      6.231701
  C      -1.288254     -2.928655      5.642821
  C      -1.609534     -4.352220      6.171870
  C      -1.916441     -4.325531      7.682449
  C      -0.772797     -3.758245      8.545831
  C       0.633726     -4.118409      8.012929
  C       0.574997     -5.377165      7.151558
  C      -0.318311     -5.198882      5.910308
  H       1.321636      1.397311      2.656982
  H       0.894778      1.678499      0.928386
  H       0.181087      0.321807      1.823043
  H      -1.470571      2.254170      1.605909
  H      -0.319962      3.320254      2.405293
  H      -2.066511      2.627040      3.998901
  H      -0.484021      1.963610      4.503553
  H      -2.551168     -1.564176      3.480108
  H      -4.745965     -0.675020      1.780394
  H      -5.181285     -1.945653      2.913972
  H      -4.874328     -4.194325      0.521498
  H      -5.849424     -2.793445      0.939270
  H      -5.722419     -2.790233     -1.453141
  H      -3.995273     -3.102694     -1.473000
  H      -4.492312     -0.693678     -1.983618
  H      -5.313274     -0.551796     -0.433813
  H      -3.221727      0.154825      0.354219
  H      -2.360124     -0.536968     -1.030253
  H      -2.211195     -2.694682     -0.098134
  H      -1.784210     -1.607129      1.221311
  H     -10.952402      0.116252      9.018413
  H     -10.331006     -0.695981     10.460921
  H     -12.077715     -0.698821     10.120501
  H     -11.708076     -2.122991      8.098669
  H     -11.057270     -2.934504      9.544070
  H      -8.730327     -2.109067      8.991619
  H      -9.376629     -1.309164      7.532879
  H      -9.169076     -5.393863      6.342217
  H      -7.127012     -6.480821      5.755069
  H      -6.269491     -4.958095      6.043335
  H      -7.925741     -7.109933      3.521179
  H      -9.107586     -5.888936      3.900066
  H      -9.048751     -6.462685      1.437660
  H      -7.404271     -5.836813      1.354775
  H      -8.331483     -3.785393      0.883335
  H      -9.948464     -4.309326      1.351147
  H      -9.608337     -3.730473      3.667645
  H      -8.922240     -2.394490      2.742393
  H      -7.412002     -3.031448      4.556770
  H      -6.636929     -3.318599      2.986530
  H      -3.104128      4.664278      7.765049
  H      -1.433505      4.245435      7.261173
  H      -1.984260      3.878044      8.924521
  H      -3.643944      2.220236      7.975753
  H      -3.132311      2.602219      6.351073
  H      -1.379882      1.355509      8.520056
  H      -0.812021      1.779388      6.893364
  H      -4.386235     -2.859934      6.157586
  H      -0.229524     -2.715309      5.831405
  H      -1.407435     -2.951778      4.541542
  H      -2.840227     -3.746559      7.856259
  H      -2.136165     -5.361298      7.997161
  H      -0.870129     -2.663798      8.630987
  H      -0.897377     -4.159253      9.560464
  H       1.334719     -4.266839      8.856545
  H       1.043159     -3.278879      7.419084
  H       0.190779     -6.209729      7.761534
  H       1.580094     -5.676173      6.828951
  H      -0.577613     -6.196806      5.531208
  H       0.251624     -4.713140      5.100617
  N      -4.883074     -2.796560      5.263230
  H      -5.876801     -2.846490      5.556344
  H      -4.728048     -1.848083      4.892608
  H      -2.971790     -1.658857      6.028926
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338900487605
  N      -3.202319     -3.671297      2.282979
  C      -2.353276     -4.593221      1.513018
  C      -1.950577     -5.786242      2.358283
  N      -3.108981     -6.270550      3.148587
  C      -4.170570     -6.909674      2.342101
  C      -5.463494     -6.847928      3.120478
  N      -5.694213     -5.470368      3.600257
  Mo     -4.016201     -4.423738      3.937535
  N      -2.762573     -4.919823      5.423585
  C      -2.973229     -6.366667      5.610778
  C      -2.678660     -7.120482      4.305000
  H      -4.012981     -6.568363      5.918599
  H      -2.342780     -6.768498      6.419203
  H      -3.208481     -8.085832      4.273733
  H      -1.603846     -7.327981      4.202501
  H      -6.255223     -7.177811      2.441026
  H      -5.446953     -7.575201      3.952157
  H      -4.280871     -6.336458      1.414320
  H      -3.900447     -7.947408      2.081311
  H      -1.427033     -4.097275      1.181442
  H      -2.877151     -4.920537      0.594617
  H      -1.189251     -5.479473      3.087639
  H      -1.531145     -6.595968      1.736397
  C       0.523821      1.291264      1.932199
  C      -0.604041      2.230391      2.368062
  C      -1.183787      1.897844      3.737148
  O      -1.722444      0.543208      3.771357
  C      -2.964503      0.388997      3.240145
  O      -3.664670      1.288000      2.806004
  N      -3.322896     -0.949094      3.292469
  C      -4.325526     -1.480650      2.372924
  C      -3.749570     -2.559803      1.436908
  C      -4.905933     -3.077179      0.522764
  C      -4.849910     -2.548272     -0.913151
  C      -4.540227     -1.049097     -0.927236
  C      -3.164267     -0.748243     -0.277687
  C      -2.643311     -1.930522      0.560276
  C     -11.027200     -0.770441      9.677297
  C     -10.888042     -2.068657      8.888838
  C      -9.513506     -2.168841      8.254335
  O      -9.451121     -3.426252      7.531485
  C      -8.283419     -3.673690      6.899305
  O      -7.306400     -2.919220      6.913648
  N      -8.327325     -4.868595      6.236395
  C      -7.163826     -5.411575      5.560325
  C      -7.101625     -5.156992      4.024628
  C      -8.155022     -6.059366      3.345183
  C      -8.350723     -5.734478      1.864093
  C      -8.893698     -4.297642      1.671170
  C      -8.793825     -3.479770      2.963365
  C      -7.443841     -3.678326      3.660997
  C      -2.327016      3.942538      7.806873
  C      -2.822191      2.575502      7.348328
  C      -1.741238      1.530155      7.493067
  O      -2.279301      0.282211      6.987404
  C      -1.361403     -0.680839      6.705713
  O      -0.161539     -0.567547      6.840790
  N      -2.015494     -1.802102      6.256111
  C      -1.292845     -2.906293      5.664670
  C      -1.615193     -4.336340      6.175888
  C      -1.935064     -4.323217      7.685281
  C      -0.797537     -3.751870      8.555851
  C       0.613939     -4.126226      8.041905
  C       0.561169     -5.376258      7.170563
  C      -0.314927     -5.178181      5.920340
  H       1.351435      1.298626      2.663815
  H       0.918323      1.592811      0.946192
  H       0.178814      0.250810      1.846689
  H      -1.415205      2.229738      1.624626
  H      -0.237637      3.264163      2.418612
  H      -1.977906      2.608093      4.018572
  H      -0.402438      1.886818      4.514246
  H      -2.541331     -1.588539      3.476086
  H      -4.731041     -0.640402      1.789751
  H      -5.180131     -1.917496      2.920132
  H      -4.902308     -4.176295      0.519436
  H      -5.862727     -2.781478      0.980182
  H      -5.806458     -2.751758     -1.417760
  H      -4.082661     -3.094434     -1.484227
  H      -4.569617     -0.669000     -1.952893
  H      -5.336363     -0.515434     -0.383190
  H      -3.226287      0.166332      0.338853
  H      -2.411126     -0.540787     -1.054955
  H      -2.251835     -2.702582     -0.128037
  H      -1.788713     -1.609868      1.190184
  H     -10.881263      0.105151      9.025638
  H     -10.290079     -0.711218     10.491698
  H     -12.023946     -0.693508     10.130042
  H     -11.653941     -2.119834      8.098762
  H     -11.051719     -2.934805      9.552572
  H      -8.713874     -2.156869      9.010981
  H      -9.325530     -1.345755      7.542120
  H      -9.171578     -5.431189      6.330526
  H      -7.132286     -6.497975      5.736954
  H      -6.271653     -4.982033      6.036439
  H      -7.920490     -7.120918      3.502933
  H      -9.105519     -5.892696      3.876297
  H      -9.026729     -6.471207      1.407691
  H      -7.387750     -5.836957      1.341744
  H      -8.326719     -3.792883      0.878589
  H      -9.937029     -4.323602      1.334152
  H      -9.609143     -3.752367      3.653780
  H      -8.933232     -2.408765      2.745549
  H      -7.425498     -3.040960      4.554642
  H      -6.646886     -3.323637      2.989415
  H      -3.116159      4.695323      7.705253
  H      -1.463712      4.277541      7.211044
  H      -2.016171      3.920388      8.860958
  H      -3.699438      2.268085      7.931621
  H      -3.140105      2.619951      6.300894
  H      -1.451090      1.390124      8.553551
  H      -0.821999      1.793992      6.924879
  H      -4.378024     -2.861638      6.145007
  H      -0.237798     -2.688276      5.875213
  H      -1.393950     -2.919202      4.561008
  H      -2.872268     -3.752135      7.859074
  H      -2.143796     -5.370081      7.995715
  H      -0.891007     -2.653299      8.628427
  H      -0.938273     -4.146603      9.574724
  H       1.291962     -4.288659      8.889885
  H       1.041603     -3.293515      7.467426
  H       0.161971     -6.213591      7.768371
  H       1.573673     -5.679051      6.859271
  H      -0.569084     -6.166797      5.522915
  H       0.268712     -4.680961      5.126015
  N      -4.890181     -2.800170      5.260246
  H      -5.880193     -2.862150      5.564743
  H      -4.747278     -1.847834      4.896137
  H      -2.988947     -1.647985      6.044474
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338602797912
  N      -3.197286     -3.672158      2.286038
  C      -2.349263     -4.595543      1.512795
  C      -1.951088     -5.792535      2.352208
  N      -3.110869     -6.272665      3.144109
  C      -4.173496     -6.906890      2.336541
  C      -5.467843     -6.846418      3.121086
  N      -5.696090     -5.468020      3.597277
  Mo     -4.016521     -4.424984      3.939250
  N      -2.763309     -4.923895      5.420168
  C      -2.969704     -6.371556      5.606372
  C      -2.682648     -7.125641      4.298177
  H      -4.006691     -6.574740      5.922848
  H      -2.333386     -6.773366      6.409582
  H      -3.219050     -8.087470      4.268439
  H      -1.607710     -7.340726      4.190795
  H      -6.267185     -7.180803      2.445815
  H      -5.444616     -7.571870      3.959838
  H      -4.285074     -6.328356      1.411338
  H      -3.902193     -7.942771      2.071641
  H      -1.421676     -4.104316      1.184454
  H      -2.872186     -4.917333      0.592994
  H      -1.188434     -5.493826      3.080287
  H      -1.535624     -6.601016      1.726282
  C       0.482724      1.242312      1.985429
  C      -0.634189      2.213210      2.359950
  C      -1.249963      1.911936      3.708880
  O      -1.786111      0.562986      3.768786
  C      -3.003923      0.393464      3.228190
  O      -3.717881      1.281997      2.776753
  N      -3.339001     -0.943168      3.290210
  C      -4.326550     -1.484057      2.370517
  C      -3.742512     -2.559370      1.438622
  C      -4.892474     -3.079422      0.515942
  C      -4.821658     -2.556161     -0.925470
  C      -4.520833     -1.055204     -0.949439
  C      -3.165502     -0.749050     -0.282047
  C      -2.640427     -1.919496      0.565586
  C     -11.030799     -0.738703      9.648825
  C     -10.874110     -2.054205      8.870791
  C      -9.492560     -2.169183      8.260846
  O      -9.429110     -3.428024      7.544834
  C      -8.265456     -3.673557      6.911351
  O      -7.288027     -2.934824      6.921843
  N      -8.314902     -4.862712      6.244553
  C      -7.157594     -5.408788      5.561044
  C      -7.100867     -5.153929      4.026173
  C      -8.158332     -6.054786      3.351180
  C      -8.352445     -5.733220      1.867448
  C      -8.893973     -4.297257      1.677295
  C      -8.795105     -3.484302      2.975692
  C      -7.444227     -3.675800      3.662179
  C      -2.325707      3.959933      7.855962
  C      -2.815751      2.593403      7.371502
  C      -1.742804      1.531456      7.506098
  O      -2.272874      0.275637      7.008420
  C      -1.353014     -0.685486      6.710999
  O      -0.140450     -0.570951      6.862913
  N      -2.007682     -1.808199      6.250188
  C      -1.287672     -2.912236      5.658282
  C      -1.609774     -4.341948      6.169331
  C      -1.914993     -4.321161      7.680323
  C      -0.772638     -3.762046      8.550974
  C       0.625255     -4.131604      8.028599
  C       0.561577     -5.383548      7.159495
  C      -0.312548     -5.184164      5.907989
  H       1.304508      1.277157      2.708259
  H       0.914567      1.476357      1.013513
  H       0.096745      0.217073      1.949327
  H      -1.431312      2.213173      1.595694
  H      -0.245501      3.249963      2.406344
  H      -2.044830      2.626062      3.952712
  H      -0.487871      1.915985      4.500024
  H      -2.555038     -1.564428      3.482049
  H      -4.734422     -0.651314      1.781722
  H      -5.178687     -1.920310      2.914592
  H      -4.895955     -4.179972      0.522087
  H      -5.854006     -2.777026      0.959997
  H      -5.775242     -2.765419     -1.436142
  H      -4.043914     -3.100161     -1.488764
  H      -4.531842     -0.669104     -1.987096
  H      -5.334419     -0.527141     -0.421733
  H      -3.248090      0.145027      0.332896
  H      -2.419583     -0.523652     -1.050446
  H      -2.236790     -2.676251     -0.110684
  H      -1.805606     -1.591739      1.195142
  H     -10.872493      0.129981      8.995177
  H     -10.313639     -0.671509     10.483001
  H     -12.032188     -0.646867     10.075454
  H     -11.620552     -2.108781      8.066154
  H     -11.052254     -2.910572      9.531871
  H      -8.702994     -2.155993      9.029802
  H      -9.292687     -1.349550      7.542372
  H      -9.160184     -5.423554      6.339167
  H      -7.130685     -6.495202      5.736878
  H      -6.261935     -4.985551      6.033513
  H      -7.927884     -7.118848      3.514762
  H      -9.109889     -5.878761      3.882300
  H      -9.029007     -6.469090      1.409262
  H      -7.388650     -5.836210      1.346540
  H      -8.322077     -3.791274      0.887995
  H      -9.938352     -4.321469      1.334243
  H      -9.601604     -3.768734      3.664420
  H      -8.941466     -2.414856      2.771284
  H      -7.418057     -3.032720      4.549744
  H      -6.659753     -3.326731      2.983098
  H      -3.109984      4.725519      7.757199
  H      -1.456561      4.304961      7.269455
  H      -2.030005      3.915159      8.918879
  H      -3.701007      2.274729      7.947062
  H      -3.119817      2.662560      6.313999
  H      -1.442741      1.386999      8.554433
  H      -0.848260      1.795641      6.927139
  H      -4.364759     -2.866202      6.152398
  H      -0.233073     -2.694900      5.870218
  H      -1.388011     -2.922678      4.553303
  H      -2.833006     -3.744602      7.849338
  H      -2.136085     -5.350338      7.994197
  H      -0.863655     -2.674714      8.625058
  H      -0.898264     -4.159828      9.574019
  H       1.313262     -4.280302      8.875279
  H       1.043997     -3.303703      7.442088
  H       0.158377     -6.215459      7.761067
  H       1.569383     -5.690046      6.845930
  H      -0.568914     -6.172587      5.505883
  H       0.272236     -4.684072      5.113640
  N      -4.876420     -2.801323      5.264661
  H      -5.866923     -2.864498      5.570923
  H      -4.733254     -1.846971      4.898166
  H      -2.983417     -1.649734      6.049032
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339108522006
  N      -3.197493     -3.682519      2.285621
  C      -2.350801     -4.608300      1.511039
  C      -1.958272     -5.807172      2.353423
  N      -3.121825     -6.280374      3.144506
  C      -4.189882     -6.906208      2.335800
  C      -5.484640     -6.844591      3.127992
  N      -5.705711     -5.467146      3.603877
  Mo     -4.019639     -4.430622      3.942316
  N      -2.762857     -4.938024      5.419914
  C      -2.976817     -6.383276      5.609080
  C      -2.703140     -7.137426      4.297256
  H      -4.014434     -6.580654      5.933079
  H      -2.336991     -6.787322      6.409528
  H      -3.252615     -8.085993      4.267220
  H      -1.635449     -7.367327      4.184991
  H      -6.291759     -7.177187      2.455860
  H      -5.458868     -7.569527      3.970342
  H      -4.302471     -6.323037      1.410508
  H      -3.922344     -7.941538      2.066834
  H      -1.417846     -4.119739      1.180627
  H      -2.877479     -4.928000      0.588647
  H      -1.193799     -5.511341      3.082397
  H      -1.546498     -6.618654      1.728945
  C       0.485659      1.317130      2.002041
  C      -0.655526      2.253195      2.358967
  C      -1.291017      1.942918      3.699898
  O      -1.813128      0.586018      3.754281
  C      -3.042799      0.395263      3.215886
  O      -3.768239      1.263622      2.762747
  N      -3.363890     -0.940387      3.284061
  C      -4.335977     -1.498071      2.364822
  C      -3.738484     -2.567741      1.438373
  C      -4.876399     -3.082708      0.502997
  C      -4.775067     -2.575380     -0.936280
  C      -4.473281     -1.075797     -0.968338
  C      -3.131135     -0.758465     -0.270506
  C      -2.621708     -1.932767      0.583782
  C     -11.054821     -0.745326      9.649139
  C     -10.886063     -2.060212      8.870751
  C      -9.504070     -2.170392      8.263808
  O      -9.427677     -3.434864      7.547796
  C      -8.264738     -3.670733      6.910581
  O      -7.293024     -2.906306      6.921311
  N      -8.310872     -4.856076      6.255337
  C      -7.156797     -5.398378      5.570552
  C      -7.106515     -5.147983      4.036448
  C      -8.167274     -6.049630      3.370918
  C      -8.367819     -5.731084      1.887378
  C      -8.906437     -4.293265      1.692389
  C      -8.800881     -3.479787      2.987273
  C      -7.447645     -3.670825      3.664884
  C      -2.294463      3.923511      7.883574
  C      -2.785773      2.575889      7.369027
  C      -1.707976      1.508852      7.487971
  O      -2.244843      0.260278      6.990911
  C      -1.334925     -0.703171      6.683536
  O      -0.123380     -0.598697      6.827136
  N      -1.992755     -1.816203      6.224866
  C      -1.286409     -2.927592      5.634206
  C      -1.607557     -4.348222      6.162972
  C      -1.920259     -4.313842      7.670097
  C      -0.783474     -3.748198      8.549834
  C       0.618874     -4.106571      8.023915
  C       0.579111     -5.366928      7.151794
  C      -0.306769     -5.180851      5.907743
  H       1.275772      1.344599      2.766496
  H       0.928601      1.605902      1.042317
  H       0.140750      0.269338      1.920193
  H      -1.433500      2.229582      1.588132
  H      -0.290032      3.292777      2.404145
  H      -2.102515      2.643982      3.934966
  H      -0.540169      1.963113      4.501749
  H      -2.575270     -1.544777      3.481807
  H      -4.748085     -0.676388      1.770617
  H      -5.184202     -1.941517      2.906603
  H      -4.892145     -4.182195      0.518691
  H      -5.839721     -2.762803      0.926969
  H      -5.711606     -2.792358     -1.462666
  H      -3.988166     -3.123449     -1.472912
  H      -4.458914     -0.708688     -2.005591
  H      -5.296683     -0.539959     -0.467912
  H      -3.229636      0.151073      0.341138
  H      -2.361309     -0.535912     -1.015144
  H      -2.210077     -2.700607     -0.088332
  H      -1.788472     -1.604904      1.227839
  H     -10.913502      0.130230      9.003322
  H     -10.327191     -0.675853     10.473231
  H     -12.060465     -0.667472     10.078615
  H     -11.639821     -2.120799      8.069910
  H     -11.049384     -2.921599      9.529301
  H      -8.716723     -2.153375      9.027737
  H      -9.312502     -1.353723      7.557775
  H      -9.154936     -5.408489      6.354923
  H      -7.126156     -6.484199      5.749721
  H      -6.261904     -4.968921      6.037169
  H      -7.936658     -7.112727      3.536551
  H      -9.115693     -5.874008      3.905994
  H      -9.049424     -6.467005      1.437180
  H      -7.406025     -5.838493      1.360962
  H      -8.332589     -3.788270      0.898376
  H      -9.953909     -4.315564      1.351842
  H      -9.603599     -3.764278      3.680927
  H      -8.946026     -2.410903      2.780365
  H      -7.413810     -3.024022      4.546285
  H      -6.667985     -3.326630      2.977495
  H      -3.082341      4.687792      7.804932
  H      -1.427198      4.278548      7.304453
  H      -1.994052      3.857319      8.938674
  H      -3.683076      2.255044      7.935600
  H      -3.084790      2.665252      6.306246
  H      -1.394694      1.358747      8.528888
  H      -0.825071      1.769044      6.900675
  H      -4.371078     -2.865255      6.154030
  H      -0.229726     -2.716102      5.825778
  H      -1.404511     -2.946467      4.533316
  H      -2.833371     -3.734242      7.830777
  H      -2.152735     -5.335446      7.982085
  H      -0.872026     -2.657521      8.639326
  H      -0.915652     -4.148745      9.567446
  H       1.304479     -4.255592      8.861506
  H       1.028498     -3.262570      7.447762
  H       0.194596     -6.216712      7.751143
  H       1.598413     -5.654103      6.833171
  H      -0.550332     -6.174478      5.515521
  H       0.264537     -4.677780      5.111973
  N      -4.874778     -2.800457      5.264158
  H      -5.860414     -2.858205      5.565212
  H      -4.728873     -1.850109      4.898312
  H      -2.971635     -1.658439      6.028820
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338792526929
  N      -3.192572     -3.689693      2.293880
  C      -2.337719     -4.612606      1.533910
  C      -1.950066     -5.813329      2.376029
  N      -3.117340     -6.286283      3.158171
  C      -4.181308     -6.913602      2.344904
  C      -5.477116     -6.852120      3.127018
  N      -5.701932     -5.476531      3.607787
  Mo     -4.019782     -4.435805      3.948457
  N      -2.768983     -4.946869      5.429965
  C      -2.989982     -6.391216      5.620651
  C      -2.707766     -7.144835      4.311119
  H      -4.030822     -6.584077      5.935170
  H      -2.359605     -6.796162      6.427491
  H      -3.256946     -8.090158      4.273776
  H      -1.644113     -7.375675      4.206556
  H      -6.273990     -7.178600      2.449179
  H      -5.460788     -7.580657      3.959652
  H      -4.289414     -6.331210      1.420359
  H      -3.913001     -7.950329      2.078284
  H      -1.409877     -4.118863      1.217800
  H      -2.847323     -4.932893      0.612585
  H      -1.190324     -5.516672      3.109853
  H      -1.534392     -6.626708      1.755290
  C       0.464130      1.404313      2.000869
  C      -0.705052      2.308160      2.381605
  C      -1.326425      1.968596      3.732309
  O      -1.818298      0.599162      3.770094
  C      -3.051352      0.395964      3.222504
  O      -3.776848      1.261431      2.765967
  N      -3.376099     -0.946447      3.287007
  C      -4.342495     -1.515799      2.362136
  C      -3.730640     -2.581270      1.438912
  C      -4.858325     -3.105716      0.494253
  C      -4.747558     -2.589547     -0.952224
  C      -4.455252     -1.090683     -0.977675
  C      -3.120928     -0.765723     -0.265863
  C      -2.611692     -1.934540      0.590218
  C     -10.992370     -0.693955      9.656465
  C     -10.868542     -1.991171      8.879793
  C      -9.507463     -2.101180      8.234485
  O      -9.444035     -3.380106      7.527097
  C      -8.277587     -3.643426      6.890800
  O      -7.305385     -2.876081      6.897594
  N      -8.317691     -4.845634      6.250586
  C      -7.158873     -5.391307      5.574685
  C      -7.105987     -5.155418      4.035244
  C      -8.164604     -6.063056      3.374106
  C      -8.369649     -5.750367      1.889088
  C      -8.912026     -4.312815      1.681791
  C      -8.800597     -3.484158      2.963384
  C      -7.445331     -3.680096      3.647251
  C      -2.336672      3.900518      7.898989
  C      -2.808219      2.533155      7.392561
  C      -1.704398      1.496591      7.490173
  O      -2.241264      0.249034      6.973429
  C      -1.332648     -0.714329      6.670094
  O      -0.125285     -0.618200      6.803839
  N      -1.994644     -1.819713      6.217031
  C      -1.295459     -2.936398      5.624895
  C      -1.609066     -4.359528      6.163510
  C      -1.908459     -4.335931      7.679642
  C      -0.756246     -3.772616      8.535027
  C       0.646015     -4.143479      7.998831
  C       0.580263     -5.390613      7.125889
  C      -0.314924     -5.200994      5.894045
  H       1.257485      1.447139      2.764067
  H       0.891940      1.709491      1.028481
  H       0.152864      0.352954      1.913140
  H      -1.486063      2.276789      1.605008
  H      -0.371966      3.355292      2.439957
  H      -2.151946      2.646538      3.975336
  H      -0.580915      1.997159      4.535441
  H      -2.584750     -1.551065      3.488863
  H      -4.761263     -0.699037      1.767409
  H      -5.188429     -1.968382      2.902637
  H      -4.859683     -4.207892      0.517508
  H      -5.840082     -2.801258      0.909847
  H      -5.684081     -2.808583     -1.490315
  H      -3.944704     -3.130744     -1.489114
  H      -4.431148     -0.719467     -2.009753
  H      -5.287020     -0.565577     -0.486015
  H      -3.233343      0.134214      0.353152
  H      -2.341095     -0.530778     -1.010742
  H      -2.189595     -2.690022     -0.079666
  H      -1.789069     -1.603779      1.238162
  H     -10.858060      0.178698      8.991781
  H     -10.239551     -0.627386     10.451780
  H     -11.984095     -0.628014     10.131964
  H     -11.641340     -2.054758      8.097444
  H     -11.024158     -2.850835      9.562986
  H      -8.710748     -2.074284      8.990567
  H      -9.323288     -1.293139      7.516214
  H      -9.161048     -5.390017      6.353660
  H      -7.119603     -6.475578      5.766071
  H      -6.267092     -4.949259      6.040208
  H      -7.928838     -7.122521      3.541060
  H      -9.111726     -5.894192      3.910456
  H      -9.051394     -6.490486      1.446906
  H      -7.408311     -5.859663      1.359447
  H      -8.347140     -3.814964      0.877311
  H      -9.959125     -4.339643      1.352668
  H      -9.609792     -3.749595      3.665502
  H      -8.937759     -2.414907      2.733043
  H      -7.411787     -3.028483      4.525709
  H      -6.657321     -3.341660      2.955415
  H      -3.148737      4.636752      7.838547
  H      -1.494290      4.272239      7.304924
  H      -2.004163      3.860645      8.945250
  H      -3.679173      2.198181      7.973939
  H      -3.140098      2.594081      6.342896
  H      -1.383310      1.348758      8.535390
  H      -0.815542      1.774744      6.903931
  H      -4.393266     -2.860178      6.156148
  H      -0.235694     -2.723497      5.795624
  H      -1.428775     -2.963243      4.527509
  H      -2.833986     -3.755076      7.864548
  H      -2.128011     -5.376019      7.992392
  H      -0.844940     -2.685226      8.612897
  H      -0.875515     -4.161433      9.547382
  H       1.341538     -4.306542      8.840984
  H       1.065378     -3.305375      7.411843
  H       0.196184     -6.221160      7.729055
  H       1.579357     -5.691322      6.794057
  H      -0.566646     -6.189505      5.507302
  H       0.250200     -4.708513      5.094784
  N      -4.886697     -2.798221      5.262476
  H      -5.873097     -2.851039      5.554749
  H      -4.736365     -1.854821      4.892542
  H      -2.973538     -1.663786      6.014183
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339366361487
  N      -3.198052     -3.687042      2.289437
  C      -2.350515     -4.612530      1.519186
  C      -1.952230     -5.804979      2.372233
  N      -3.113968     -6.282045      3.162255
  C      -4.181661     -6.918647      2.355134
  C      -5.474022     -6.852486      3.136638
  N      -5.697690     -5.473875      3.611389
  Mo     -4.015133     -4.431383      3.948267
  N      -2.762141     -4.931752      5.433891
  C      -2.979124     -6.376955      5.626292
  C      -2.691127     -7.134339      4.320473
  H      -4.019679     -6.572556      5.937182
  H      -2.349770     -6.778442      6.435749
  H      -3.230441     -8.093087      4.288744
  H      -1.620038     -7.351506      4.218583
  H      -6.270195     -7.183357      2.459655
  H      -5.458412     -7.576058      3.971662
  H      -4.291302     -6.344973      1.424941
  H      -3.916939     -7.957896      2.096114
  H      -1.417189     -4.118295      1.181941
  H      -2.881688     -4.942259      0.597578
  H      -1.188447     -5.497072      3.102746
  H      -1.536272     -6.620159      1.755139
  C       0.475694      1.344086      1.962419
  C      -0.675503      2.274380      2.372169
  C      -1.273034      1.940151      3.732882
  O      -1.783151      0.577347      3.772489
  C      -3.017000      0.394904      3.235180
  O      -3.740307      1.277430      2.791612
  N      -3.348246     -0.948932      3.291127
  C      -4.333228     -1.501937      2.368459
  C      -3.738115     -2.574747      1.439493
  C      -4.879745     -3.093121      0.507087
  C      -4.796704     -2.570037     -0.930396
  C      -4.492929     -1.071240     -0.944118
  C      -3.131841     -0.759663     -0.264547
  C      -2.622222     -1.938523      0.580220
  C     -11.052779     -0.726543      9.641310
  C     -10.903916     -2.027959      8.863014
  C      -9.527724     -2.131261      8.237268
  O      -9.452261     -3.405487      7.526774
  C      -8.284310     -3.655417      6.890575
  O      -7.312926     -2.884652      6.898716
  N      -8.323722     -4.850055      6.245032
  C      -7.162388     -5.393258      5.571900
  C      -7.102702     -5.149961      4.034566
  C      -8.161172     -6.052138      3.365449
  C      -8.362810     -5.731995      1.884290
  C      -8.896764     -4.290211      1.680732
  C      -8.787547     -3.468058      2.965070
  C      -7.436017     -3.671707      3.655950
  C      -2.333090      3.908286      7.872734
  C      -2.811848      2.541137      7.384605
  C      -1.716085      1.505049      7.496693
  O      -2.252515      0.259831      6.978521
  C      -1.337395     -0.703608      6.684925
  O      -0.126257     -0.601868      6.821162
  N      -1.996481     -1.812615      6.229035
  C      -1.288023     -2.924307      5.637982
  C      -1.601802     -4.348947      6.167707
  C      -1.896730     -4.327248      7.682423
  C      -0.745480     -3.768745      8.539735
  C       0.656748     -4.132382      7.998732
  C       0.597534     -5.380240      7.126414
  C      -0.308984     -5.194043      5.892108
  H       1.303261      1.394552      2.683685
  H       0.887603      1.606802      0.978398
  H       0.130438      0.307756      1.909796
  H      -1.479252      2.259619      1.610689
  H      -0.321847      3.320467      2.431112
  H      -2.083309      2.630996      3.995304
  H      -0.509601      1.952410      4.519853
  H      -2.554595     -1.567545      3.477780
  H      -4.747804     -0.674197      1.779576
  H      -5.183299     -1.947312      2.913821
  H      -4.880992     -4.191523      0.510805
  H      -5.844901     -2.792336      0.943487
  H      -5.744140     -2.780399     -1.452215
  H      -4.013771     -3.113032     -1.484454
  H      -4.498529     -0.694332     -1.973261
  H      -5.307468     -0.541328     -0.420143
  H      -3.214890      0.153604      0.353499
  H      -2.361207     -0.542582     -1.026486
  H      -2.218323     -2.704636     -0.098712
  H      -1.782361     -1.614962      1.219433
  H     -10.916396      0.149609      8.987445
  H     -10.310169     -0.659743     10.449053
  H     -12.054429     -0.659084     10.094953
  H     -11.670187     -2.089507      8.072741
  H     -11.061054     -2.891919      9.533051
  H      -8.732776     -2.107204      8.998752
  H      -9.342289     -1.316036      7.524915
  H      -9.165692     -5.404304      6.348919
  H      -7.127134     -6.478284      5.757558
  H      -6.271637     -4.956082      6.043314
  H      -7.928173     -7.112223      3.526239
  H      -9.108081     -5.885261      3.900062
  H      -9.047681     -6.467480      1.439592
  H      -7.402223     -5.844598      1.355671
  H      -8.325127     -3.790528      0.881437
  H      -9.943309     -4.310276      1.346301
  H      -9.602183     -3.733368      3.661875
  H      -8.919811     -2.397222      2.737913
  H      -7.407073     -3.027973      4.541134
  H      -6.640689     -3.327987      2.973531
  H      -3.138241      4.650385      7.793734
  H      -1.479646      4.264943      7.279416
  H      -2.011282      3.876795      8.923968
  H      -3.681900      2.214357      7.966277
  H      -3.140745      2.594882      6.340121
  H      -1.408829      1.357133      8.547207
  H      -0.813835      1.781902      6.920904
  H      -4.392911     -2.860519      6.157260
  H      -0.229670     -2.708192      5.821546
  H      -1.412216     -2.948375      4.538798
  H      -2.818241     -3.746628      7.864011
  H      -2.116011     -5.362877      7.997245
  H      -0.841570     -2.676247      8.625121
  H      -0.861997     -4.172466      9.556759
  H       1.350535     -4.290757      8.837382
  H       1.069382     -3.296150      7.416060
  H       0.219919     -6.221135      7.735492
  H       1.605800     -5.672518      6.791614
  H      -0.574782     -6.188211      5.511675
  H       0.257231     -4.707119      5.075543
  N      -4.885431     -2.798805      5.260532
  H      -5.878014     -2.849051      5.548536
  H      -4.730873     -1.852079      4.892180
  H      -2.973121     -1.657341      6.024736
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339270236164
  N      -3.197314     -3.677031      2.288689
  C      -2.347016     -4.598806      1.521335
  C      -1.952957     -5.796967      2.356596
  N      -3.112612     -6.275280      3.148376
  C      -4.176917     -6.910530      2.342354
  C      -5.468874     -6.847200      3.125901
  N      -5.696261     -5.469207      3.604056
  Mo     -4.016570     -4.426246      3.942886
  N      -2.763227     -4.927491      5.423466
  C      -2.973609     -6.373806      5.610749
  C      -2.683978     -7.127352      4.303941
  H      -4.012050     -6.574059      5.922516
  H      -2.340851     -6.776065      6.416632
  H      -3.217795     -8.090374      4.273185
  H      -1.609340     -7.339451      4.199437
  H      -6.266554     -7.178722      2.449728
  H      -5.448606     -7.573164      3.961626
  H      -4.288204     -6.335096      1.415862
  H      -3.908160     -7.947477      2.079511
  H      -1.423277     -4.106551      1.203094
  H      -2.859588     -4.918001      0.602335
  H      -1.189806     -5.501511      3.084718
  H      -1.539719     -6.605055      1.728634
  C       0.485211      1.316499      1.942070
  C      -0.652066      2.253546      2.350466
  C      -1.246460      1.936465      3.713107
  O      -1.773372      0.577292      3.760478
  C      -3.008802      0.400493      3.229470
  O      -3.729577      1.284572      2.789233
  N      -3.336548     -0.942010      3.288067
  C      -4.328332     -1.488723      2.370154
  C      -3.743187     -2.566047      1.439597
  C      -4.894786     -3.083724      0.516611
  C      -4.820073     -2.566695     -0.924917
  C      -4.517109     -1.066874     -0.945293
  C      -3.154356     -0.756821     -0.276778
  C      -2.635362     -1.930682      0.570052
  C     -11.068276     -0.758446      9.641856
  C     -10.903043     -2.068672      8.862066
  C      -9.519552     -2.168051      8.243909
  O      -9.447135     -3.429216      7.526799
  C      -8.277477     -3.672349      6.899998
  O      -7.300090     -2.916716      6.916320
  N      -8.322554     -4.857771      6.243290
  C      -7.162351     -5.401022      5.565583
  C      -7.102553     -5.154286      4.029493
  C      -8.156638     -6.062635      3.356560
  C      -8.359152     -5.745249      1.874584
  C      -8.904423     -4.310941      1.678774
  C      -8.803065     -3.491164      2.972926
  C      -7.447886     -3.678557      3.661248
  C      -2.253683      3.931474      7.879752
  C      -2.767224      2.581465      7.389952
  C      -1.699870      1.513750      7.501003
  O      -2.247361      0.269866      6.998783
  C      -1.337051     -0.697256      6.702890
  O      -0.128044     -0.592220      6.849652
  N      -1.998003     -1.810995      6.238947
  C      -1.285149     -2.920637      5.650401
  C      -1.611364     -4.344436      6.171106
  C      -1.923631     -4.313979      7.677162
  C      -0.788150     -3.748181      8.553928
  C       0.614230     -4.104345      8.026313
  C       0.559034     -5.368708      7.168750
  C      -0.320994     -5.191303      5.917853
  H       1.301273      1.331589      2.687115
  H       0.894773      1.616151      0.966196
  H       0.144046      0.269012      1.854606
  H      -1.454068      2.234844      1.604724
  H      -0.288873      3.289251      2.390405
  H      -2.053219      2.645849      3.982075
  H      -0.466920      1.943681      4.495838
  H      -2.542345     -1.564538      3.473565
  H      -4.739439     -0.656988      1.779992
  H      -5.180830     -1.926395      2.916776
  H      -4.902872     -4.182317      0.525088
  H      -5.855379     -2.773966      0.958815
  H      -5.772989     -2.776883     -1.440412
  H      -4.040718     -3.113609     -1.483569
  H      -4.530844     -0.688295     -1.978287
  H      -5.328703     -0.535952     -0.415208
  H      -3.233237      0.148946      0.337933
  H      -2.398200     -0.538954     -1.045392
  H      -2.232657     -2.694332     -0.107057
  H      -1.796919     -1.603400      1.203041
  H     -10.927705      0.116803      8.993734
  H     -10.337525     -0.688985     10.464546
  H     -12.072417     -0.681317     10.076251
  H     -11.662639     -2.127685      8.066885
  H     -11.063321     -2.931783      9.520352
  H      -8.720521     -2.149494      9.004340
  H      -9.334820     -1.344360      7.530730
  H      -9.169415     -5.418048      6.335864
  H      -7.130866     -6.486787      5.746903
  H      -6.270149     -4.969610      6.038543
  H      -7.918582     -7.122481      3.517424
  H      -9.105867     -5.896880      3.890192
  H      -9.036777     -6.484579      1.423481
  H      -7.398798     -5.848392      1.348377
  H      -8.334874     -3.806831      0.883471
  H      -9.951630     -4.339161      1.338913
  H      -9.612387     -3.770572      3.666484
  H      -8.949550     -2.422233      2.759267
  H      -7.422649     -3.034554      4.551100
  H      -6.658530     -3.327699      2.980512
  H      -3.031964      4.699887      7.805896
  H      -1.392646      4.278153      7.283558
  H      -1.937190      3.869671      8.932581
  H      -3.647533      2.265079      7.974229
  H      -3.087050      2.665513      6.338796
  H      -1.386924      1.356397      8.545564
  H      -0.807799      1.776745      6.914556
  H      -4.379587     -2.861263      6.157032
  H      -0.228001     -2.706636      5.853928
  H      -1.394379     -2.939077      4.546109
  H      -2.839810     -3.735876      7.838755
  H      -2.149319     -5.340122      7.991361
  H      -0.884983     -2.651648      8.645052
  H      -0.919017     -4.158090      9.574015
  H       1.311479     -4.242239      8.869057
  H       1.019389     -3.268746      7.434097
  H       0.166502     -6.200190      7.777201
  H       1.566444     -5.670522      6.858141
  H      -0.581200     -6.192050      5.534676
  H       0.257417     -4.703366      5.110491
  N      -4.879548     -2.795844      5.261799
  H      -5.877102     -2.847873      5.555529
  H      -4.724122     -1.842784      4.892186
  H      -2.973722     -1.650947      6.039204
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339250202816
  N      -3.191539     -3.677221      2.287618
  C      -2.347636     -4.603626      1.507003
  C      -1.949836     -5.802113      2.350523
  N      -3.112746     -6.279267      3.139751
  C      -4.175834     -6.904404      2.329411
  C      -5.471694     -6.846581      3.118448
  N      -5.696980     -5.469650      3.597136
  Mo     -4.015837     -4.431489      3.939693
  N      -2.762320     -4.941682      5.415761
  C      -2.972750     -6.387885      5.600269
  C      -2.694076     -7.138137      4.288254
  H      -4.010028     -6.588420      5.920931
  H      -2.333866     -6.793218      6.399864
  H      -3.240394     -8.086938      4.254808
  H      -1.626351     -7.366569      4.176103
  H      -6.276048     -7.179120      2.444666
  H      -5.445156     -7.573914      3.958994
  H      -4.287823     -6.318949      1.407767
  H      -3.904449     -7.938288      2.057296
  H      -1.412663     -4.115179      1.167339
  H      -2.884246     -4.924617      0.584898
  H      -1.186666     -5.502588      3.079532
  H      -1.534498     -6.613080      1.727200
  C       0.471243      1.308316      1.972860
  C      -0.671486      2.248090      2.354936
  C      -1.293913      1.935844      3.704928
  O      -1.811683      0.582205      3.762109
  C      -3.044437      0.393841      3.226997
  O      -3.774631      1.265132      2.781095
  N      -3.362165     -0.942197      3.291175
  C      -4.333208     -1.495231      2.370137
  C      -3.736494     -2.562326      1.441943
  C      -4.878262     -3.081827      0.510382
  C      -4.786833     -2.569921     -0.930969
  C      -4.488504     -1.070534     -0.963674
  C      -3.142019     -0.750977     -0.273448
  C      -2.624941     -1.922576      0.580665
  C     -11.019536     -0.732060      9.650737
  C     -10.869532     -2.043164      8.873407
  C      -9.491775     -2.155230      8.255077
  O      -9.427126     -3.417627      7.541118
  C      -8.261336     -3.668301      6.909744
  O      -7.285656     -2.922481      6.919376
  N      -8.306322     -4.864439      6.250811
  C      -7.150208     -5.408777      5.565348
  C      -7.099355     -5.154857      4.030369
  C      -8.160407     -6.054633      3.359748
  C      -8.361127     -5.729448      1.877715
  C      -8.904471     -4.294113      1.690787
  C      -8.796140     -3.483796      2.988620
  C      -7.440444     -3.676934      3.663936
  C      -2.298034      3.938580      7.869504
  C      -2.794353      2.581395      7.372543
  C      -1.716294      1.517803      7.492509
  O      -2.253275      0.264611      7.001270
  C      -1.340632     -0.699669      6.701652
  O      -0.130252     -0.591813      6.847752
  N      -2.000560     -1.817115      6.242284
  C      -1.288853     -2.925195      5.648792
  C      -1.613580     -4.352523      6.168502
  C      -1.938106     -4.329308      7.677009
  C      -0.803409     -3.754620      8.553873
  C       0.604811     -4.127697      8.044488
  C       0.558137     -5.385987      7.172534
  C      -0.308362     -5.185071      5.921691
  H       1.281947      1.343580      2.715774
  H       0.901957      1.578448      1.000455
  H       0.119145      0.270552      1.906926
  H      -1.463869      2.230122      1.589852
  H      -0.304290      3.286783      2.403192
  H      -2.102954      2.626112      3.946266
  H      -0.542932      1.959015      4.496359
  H      -2.573076     -1.547725      3.486891
  H      -4.744248     -0.672082      1.776820
  H      -5.180515     -1.938733      2.909950
  H      -4.885814     -4.182603      0.525861
  H      -5.845029     -2.771045      0.940707
  H      -5.726545     -2.787964     -1.452350
  H      -4.001439     -3.113789     -1.473743
  H      -4.480693     -0.700634     -1.999539
  H      -5.308952     -0.540436     -0.458475
  H      -3.238414      0.157422      0.341060
  H      -2.375414     -0.527306     -1.026801
  H      -2.213045     -2.687110     -0.094096
  H      -1.790418     -1.592598      1.221777
  H     -10.867263      0.137806      8.995007
  H     -10.293636     -0.664970     10.475535
  H     -12.019522     -0.646730     10.088157
  H     -11.623483     -2.100334      8.074649
  H     -11.041073     -2.901095      9.539395
  H      -8.700308     -2.139169      9.019263
  H      -9.296436     -1.338210      7.537856
  H      -9.152636     -5.419654      6.343888
  H      -7.120810     -6.494793      5.742240
  H      -6.253639     -4.980981      6.033534
  H      -7.929401     -7.117783      3.520253
  H      -9.109610     -5.881451      3.895272
  H      -9.039868     -6.464801      1.421669
  H      -7.398573     -5.830096      1.352637
  H      -8.336261     -3.785546      0.897390
  H      -9.952457     -4.319504      1.354185
  H      -9.598754     -3.769339      3.683171
  H      -8.941343     -2.414359      2.784910
  H      -7.403242     -3.031658      4.547636
  H      -6.660750     -3.331903      2.975578
  H      -3.084974      4.700562      7.792699
  H      -1.437602      4.291366      7.277763
  H      -1.986025      3.882801      8.923153
  H      -3.683178      2.262556      7.950357
  H      -3.104315      2.659349      6.312788
  H      -1.400405      1.373564      8.534892
  H      -0.832921      1.778094      6.901769
  H      -4.362444     -2.867280      6.151759
  H      -0.232381     -2.711021      5.850624
  H      -1.398430     -2.938824      4.544168
  H      -2.868162     -3.756211      7.843359
  H      -2.156728     -5.367984      7.987012
  H      -0.888814     -2.664703      8.624170
  H      -0.945512     -4.138846      9.570087
  H       1.284629     -4.284728      8.891195
  H       1.029475     -3.287553      7.466922
  H       0.155908     -6.227749      7.764912
  H       1.575043     -5.686777      6.864852
  H      -0.542810     -6.170407      5.514890
  H       0.273458     -4.674315      5.145630
  N      -4.873017     -2.802183      5.266538
  H      -5.860434     -2.865591      5.572732
  H      -4.730695     -1.849841      4.899432
  H      -2.976401     -1.657668      6.040857
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339159045981
  N      -3.201483     -3.689374      2.283738
  C      -2.351465     -4.615863      1.518618
  C      -1.958759     -5.811412      2.367454
  N      -3.122469     -6.285183      3.158769
  C      -4.191711     -6.920627      2.352027
  C      -5.486631     -6.855872      3.140801
  N      -5.706614     -5.475328      3.608126
  Mo     -4.020369     -4.432242      3.943381
  N      -2.762811     -4.927165      5.428626
  C      -2.979565     -6.372663      5.626328
  C      -2.703611     -7.135924      4.318681
  H      -4.018481     -6.567146      5.948684
  H      -2.343081     -6.772447      6.431865
  H      -3.253103     -8.087313      4.292662
  H      -1.636087     -7.364781      4.210762
  H      -6.291302     -7.192492      2.468794
  H      -5.463965     -7.575769      3.985652
  H      -4.303891     -6.344433      1.419895
  H      -3.925633     -7.959601      2.092690
  H      -1.420623     -4.124188      1.190983
  H      -2.871786     -4.941751      0.597686
  H      -1.195312     -5.510377      3.097509
  H      -1.545126     -6.625315      1.747318
  C       0.493545      1.332536      2.033839
  C      -0.648396      2.263790      2.397836
  C      -1.278136      1.927041      3.737947
  O      -1.795205      0.564236      3.769870
  C      -3.022284      0.383651      3.217936
  O      -3.731478      1.262204      2.759964
  N      -3.364566     -0.953187      3.278144
  C      -4.338415     -1.507780      2.356165
  C      -3.739080     -2.578811      1.431361
  C      -4.873126     -3.101057      0.496454
  C      -4.779688     -2.578804     -0.944344
  C      -4.479766     -1.079729     -0.969808
  C      -3.135602     -0.766295     -0.276407
  C      -2.624252     -1.939408      0.574666
  C     -11.042974     -0.715965      9.646115
  C     -10.888609     -2.025022      8.872065
  C      -9.512207     -2.134751      8.254242
  O      -9.436413     -3.406124      7.545338
  C      -8.275380     -3.648332      6.900307
  O      -7.307558     -2.877557      6.902603
  N      -8.317697     -4.844461      6.252018
  C      -7.161022     -5.391452      5.573149
  C      -7.108134     -5.147612      4.036614
  C      -8.172149     -6.045770      3.376673
  C      -8.370714     -5.730533      1.891496
  C      -8.901929     -4.286566      1.686451
  C      -8.789976     -3.464058      2.969373
  C      -7.439795     -3.668950      3.651560
  C      -2.377404      3.922369      7.877408
  C      -2.836595      2.549389      7.379860
  C      -1.737704      1.511998      7.504924
  O      -2.263512      0.263721      6.980039
  C      -1.345409     -0.694478      6.674859
  O      -0.135047     -0.588930      6.811388
  N      -1.999665     -1.806567      6.220507
  C      -1.289822     -2.916398      5.628140
  C      -1.597541     -4.341486      6.157433
  C      -1.880114     -4.316831      7.674928
  C      -0.721318     -3.771049      8.528381
  C       0.672544     -4.148769      7.986447
  C       0.604391     -5.386834      7.104442
  C      -0.298356     -5.179680      5.872531
  H       1.285293      1.366552      2.789648
  H       0.934452      1.616491      1.070268
  H       0.149023      0.290722      1.960934
  H      -1.425951      2.256716      1.613521
  H      -0.290764      3.309346      2.464220
  H      -2.087693      2.626936      3.978061
  H      -0.530558      1.931411      4.547390
  H      -2.584517     -1.566413      3.479777
  H      -4.748244     -0.685125      1.763803
  H      -5.188761     -1.950784      2.899168
  H      -4.871113     -4.202965      0.509071
  H      -5.845771     -2.802190      0.925190
  H      -5.720756     -2.792187     -1.469363
  H      -3.990143     -3.121983     -1.491934
  H      -4.468000     -0.705610     -2.004069
  H      -5.301373     -0.548665     -0.465703
  H      -3.231826      0.136958      0.340116
  H      -2.366711     -0.540135     -1.027392
  H      -2.211936     -2.699906     -0.098278
  H      -1.793744     -1.612061      1.216360
  H     -10.903270      0.156677      8.992372
  H     -10.307804     -0.645845     10.459077
  H     -12.044842     -0.642565     10.091158
  H     -11.650291     -2.090226      8.076770
  H     -11.048288     -2.886247      9.542891
  H      -8.724922     -2.112832      9.015692
  H      -9.321635     -1.324030      7.545867
  H      -9.157852     -5.394845      6.361276
  H      -7.129242     -6.476485      5.758116
  H      -6.266943     -4.960078      6.040141
  H      -7.946425     -7.110149      3.547495
  H      -9.119132     -5.864125      3.911830
  H      -9.056228     -6.465603      1.447723
  H      -7.408265     -5.847198      1.363965
  H      -8.330783     -3.789499      0.887208
  H      -9.946598     -4.303419      1.353931
  H      -9.597320     -3.730903      3.667353
  H      -8.923721     -2.393600      2.745309
  H      -7.403378     -3.018821      4.527735
  H      -6.654189     -3.334890      2.962070
  H      -3.186319      4.666292      7.782217
  H      -1.516388      4.279123      7.298308
  H      -2.076022      3.894107      8.936223
  H      -3.713470      2.220111      7.949308
  H      -3.148942      2.602500      6.328987
  H      -1.442105      1.364530      8.558212
  H      -0.831652      1.790486      6.937715
  H      -4.381389     -2.859476      6.147680
  H      -0.233617     -2.699516      5.811601
  H      -1.413164     -2.936872      4.531405
  H      -2.787907     -3.730404      7.855705
  H      -2.108930     -5.339576      7.993180
  H      -0.807630     -2.686966      8.601314
  H      -0.830423     -4.164160      9.551686
  H       1.361717     -4.315737      8.826716
  H       1.095326     -3.319218      7.404805
  H       0.219113     -6.230109      7.708745
  H       1.613870     -5.681434      6.763571
  H      -0.557295     -6.160741      5.472261
  H       0.271884     -4.678555      5.070865
  N      -4.881677     -2.799543      5.257060
  H      -5.864776     -2.857435      5.554724
  H      -4.738082     -1.853655      4.891278
  H      -2.978825     -1.652113      6.018975
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339181196263
  N      -3.197640     -3.688565      2.291273
  C      -2.340842     -4.608255      1.532561
  C      -1.952677     -5.807474      2.372089
  N      -3.117010     -6.281740      3.156623
  C      -4.181394     -6.911117      2.344799
  C      -5.474672     -6.844713      3.121146
  N      -5.701279     -5.470986      3.609113
  Mo     -4.018192     -4.432903      3.948314
  N      -2.766313     -4.941613      5.430436
  C      -2.983809     -6.386367      5.620129
  C      -2.699371     -7.138728      4.311085
  H      -4.024148     -6.582214      5.933420
  H      -2.352498     -6.789914      6.427733
  H      -3.242147     -8.091953      4.275887
  H      -1.630818     -7.360328      4.207217
  H      -6.263305     -7.163963      2.438496
  H      -5.466531     -7.576174      3.944097
  H      -4.286744     -6.333671      1.419935
  H      -3.916100     -7.948584      2.080752
  H      -1.415652     -4.112631      1.221166
  H      -2.845564     -4.928632      0.610810
  H      -1.191944     -5.511882      3.104949
  H      -1.538594     -6.619050      1.748781
  C       0.456195      1.376117      1.978255
  C      -0.703277      2.299219      2.366173
  C      -1.311934      1.970795      3.720323
  O      -1.808833      0.604484      3.769158
  C      -3.032518      0.404919      3.229197
  O      -3.762971      1.276002      2.778633
  N      -3.352359     -0.940967      3.290231
  C      -4.337702     -1.504355      2.366915
  C      -3.736638     -2.578494      1.438985
  C      -4.871919     -3.096603      0.499008
  C      -4.775622     -2.579635     -0.940473
  C      -4.475751     -1.078528     -0.955402
  C      -3.127549     -0.764186     -0.262241
  C      -2.618334     -1.939824      0.587101
  C     -11.019509     -0.713195      9.643230
  C     -10.878191     -2.016553      8.864423
  C      -9.510044     -2.129646      8.235687
  O      -9.442046     -3.409786      7.525842
  C      -8.276693     -3.662264      6.888175
  O      -7.302495     -2.891567      6.899013
  N      -8.321996     -4.846091      6.245385
  C      -7.164157     -5.388201      5.570879
  C      -7.106750     -5.153182      4.033013
  C      -8.159376     -6.066840      3.368822
  C      -8.365626     -5.757054      1.884690
  C      -8.914077     -4.322893      1.677703
  C      -8.808366     -3.491830      2.960774
  C      -7.451845     -3.679938      3.647762
  C      -2.282529      3.883577      7.906964
  C      -2.773884      2.535103      7.394204
  C      -1.683926      1.489437      7.490088
  O      -2.230075      0.250217      6.974883
  C      -1.324258     -0.716422      6.674485
  O      -0.115284     -0.621614      6.808851
  N      -1.988636     -1.820151      6.217922
  C      -1.289911     -2.937423      5.628154
  C      -1.609331     -4.354908      6.167377
  C      -1.917472     -4.320962      7.675492
  C      -0.775756     -3.748931      8.544263
  C       0.629553     -4.103983      8.011302
  C       0.577981     -5.364637      7.149163
  C      -0.319802     -5.198791      5.910308
  H       1.272472      1.432556      2.712220
  H       0.878481      1.642477      1.001969
  H       0.118915      0.333988      1.922347
  H      -1.497430      2.271316      1.600132
  H      -0.356962      3.347366      2.418866
  H      -2.131075      2.655861      3.969780
  H      -0.555212      1.997737      4.512831
  H      -2.552728     -1.553390      3.477733
  H      -4.757590     -0.677627      1.775823
  H      -5.188110     -1.953355      2.910960
  H      -4.880124     -4.195228      0.506997
  H      -5.837931     -2.786882      0.925624
  H      -5.718780     -2.792057     -1.470627
  H      -3.986162     -3.125045     -1.487068
  H      -4.471543     -0.701840     -1.987072
  H      -5.298168     -0.547416     -0.441301
  H      -3.223590      0.140211      0.353012
  H      -2.357688     -0.539073     -1.013680
  H      -2.207274     -2.703151     -0.087239
  H      -1.785915     -1.613757      1.230627
  H     -10.883368      0.162154      8.985671
  H     -10.274684     -0.645618     10.450264
  H     -12.017432     -0.644659     10.101800
  H     -11.640506     -2.077734      8.073767
  H     -11.038812     -2.875417      9.537033
  H      -8.715895     -2.103410      9.000463
  H      -9.323170     -1.317889      7.518415
  H      -9.165753     -5.392397      6.348531
  H      -7.125698     -6.472701      5.761615
  H      -6.274951     -4.947374      6.039750
  H      -7.917850     -7.124926      3.535088
  H      -9.107393     -5.902580      3.903736
  H      -9.043369     -6.500444      1.441937
  H      -7.405151     -5.862677      1.355891
  H      -8.350516     -3.824165      0.874667
  H      -9.960716     -4.354544      1.345871
  H      -9.617984     -3.760034      3.660984
  H      -8.951154     -2.423417      2.731485
  H      -7.422780     -3.028145      4.529367
  H      -6.663175     -3.337816      2.958449
  H      -3.082888      4.630651      7.844469
  H      -1.426096      4.247864      7.318428
  H      -1.959520      3.826064      8.954820
  H      -3.654446      2.204601      7.970453
  H      -3.099107      2.613871      6.345532
  H      -1.364953      1.333217      8.532604
  H      -0.793068      1.763057      6.904705
  H      -4.398073     -2.861039      6.159066
  H      -0.229872     -2.726784      5.803831
  H      -1.422622     -2.965564      4.530137
  H      -2.841408     -3.742856      7.845672
  H      -2.140359     -5.354094      7.988228
  H      -0.869643     -2.651943      8.640168
  H      -0.905867     -4.153630      9.556628
  H       1.323034     -4.251795      8.848032
  H       1.036490     -3.262609      7.429808
  H       0.200172     -6.197782      7.756779
  H       1.581329     -5.659299      6.827950
  H      -0.580157     -6.202732      5.542242
  H       0.244185     -4.716899      5.092894
  N      -4.885893     -2.797415      5.259836
  H      -5.877395     -2.845190      5.544247
  H      -4.727971     -1.851799      4.891144
  H      -2.965504     -1.661268      6.015348
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338755492486
  N      -3.187666     -3.681813      2.295949
  C      -2.346600     -4.608463      1.514130
  C      -1.944743     -5.802325      2.365551
  N      -3.106013     -6.281109      3.154854
  C      -4.170094     -6.913504      2.346358
  C      -5.462177     -6.850176      3.127223
  N      -5.688456     -5.473925      3.608284
  Mo     -4.010350     -4.431850      3.950807
  N      -2.760105     -4.942103      5.429093
  C      -2.973787     -6.387251      5.613783
  C      -2.680559     -7.137684      4.307647
  H      -4.013193     -6.585059      5.920389
  H      -2.345429     -6.791866      6.420731
  H      -3.214713     -8.100115      4.271920
  H      -1.605973     -7.350660      4.205903
  H      -6.258647     -7.178186      2.449370
  H      -5.445001     -7.578111      3.959619
  H      -4.279410     -6.335968      1.421359
  H      -3.902381     -7.950543      2.082225
  H      -1.409151     -4.116986      1.165374
  H      -2.892962     -4.935581      0.592095
  H      -1.179967     -5.493978      3.094933
  H      -1.528094     -6.616787      1.747511
  C       0.443784      1.378981      1.926569
  C      -0.714994      2.290815      2.346829
  C      -1.301932      1.969917      3.715875
  O      -1.807579      0.604213      3.765687
  C      -3.042642      0.407231      3.236109
  O      -3.778562      1.280554      2.796028
  N      -3.351525     -0.940813      3.294646
  C      -4.332777     -1.501392      2.375254
  C      -3.736461     -2.570977      1.446615
  C      -4.883847     -3.091089      0.517061
  C      -4.795885     -2.579528     -0.926993
  C      -4.501796     -1.080197     -0.950739
  C      -3.146436     -0.757267     -0.267350
  C      -2.627026     -1.928149      0.582167
  C     -11.075977     -0.721599      9.608111
  C     -10.919346     -2.027979      8.838699
  C      -9.536479     -2.125239      8.214460
  O      -9.458919     -3.391643      7.507477
  C      -8.282612     -3.648094      6.889752
  O      -7.308531     -2.889714      6.902295
  N      -8.316806     -4.853693      6.245767
  C      -7.152537     -5.399220      5.572551
  C      -7.094447     -5.158587      4.034140
  C      -8.150852     -6.067917      3.363208
  C      -8.362454     -5.747606      1.884243
  C      -8.909398     -4.314629      1.690907
  C      -8.797471     -3.495173      2.983086
  C      -7.436747     -3.683470      3.661304
  C      -2.233522      3.925778      7.908070
  C      -2.749196      2.568870      7.419598
  C      -1.674499      1.500601      7.504247
  O      -2.226171      0.254724      7.004237
  C      -1.319981     -0.715230      6.702718
  O      -0.107367     -0.616606      6.847600
  N      -1.986330     -1.822594      6.235397
  C      -1.280200     -2.936117      5.644929
  C      -1.605291     -4.361465      6.171990
  C      -1.914736     -4.336810      7.683344
  C      -0.774334     -3.770173      8.550539
  C       0.626660     -4.129344      8.016822
  C       0.565838     -5.392230      7.158861
  C      -0.319425     -5.214521      5.912514
  H       1.261255      1.402443      2.677004
  H       0.842549      1.697286      0.946301
  H       0.129678      0.322581      1.826023
  H      -1.517924      2.249887      1.609329
  H      -0.372657      3.328296      2.379387
  H      -2.122176      2.662151      3.989532
  H      -0.521628      1.995528      4.493119
  H      -2.548484     -1.551578      3.482167
  H      -4.752832     -0.678348      1.782354
  H      -5.178714     -1.946627      2.921253
  H      -4.893915     -4.189090      0.533176
  H      -5.850305     -2.777933      0.949118
  H      -5.742694     -2.798664     -1.451353
  H      -4.005565     -3.121278     -1.473985
  H      -4.504570     -0.705593     -1.984045
  H      -5.323822     -0.555690     -0.431440
  H      -3.239153      0.148401      0.350746
  H      -2.380973     -0.531124     -1.030953
  H      -2.216000     -2.687274     -0.092610
  H      -1.794829     -1.596799      1.219556
  H     -10.935682      0.148509      8.949873
  H     -10.340488     -0.648251     10.422258
  H     -12.079425     -0.647982     10.053075
  H     -11.685828     -2.094767      8.047447
  H     -11.076166     -2.889659      9.511163
  H      -8.738757     -2.099913      8.972455
  H      -9.352042     -1.308739      7.497459
  H      -9.163420     -5.414911      6.337108
  H      -7.116847     -6.484006      5.759602
  H      -6.260769     -4.960611      6.043295
  H      -7.909925     -7.124893      3.518189
  H      -9.096982     -5.909743      3.901352
  H      -9.043200     -6.486740      1.436630
  H      -7.405221     -5.848718      1.352467
  H      -8.344155     -3.809114      0.890445
  H      -9.960694     -4.344800      1.357924
  H      -9.603878     -3.773697      3.683344
  H      -8.942406     -2.426433      2.767812
  H      -7.400817     -3.036443      4.548122
  H      -6.650034     -3.337045      2.971259
  H      -3.017448      4.690258      7.861282
  H      -1.395286      4.281877      7.294280
  H      -1.886772      3.863789      8.950996
  H      -3.614267      2.248372      8.020272
  H      -3.092221      2.651978      6.372624
  H      -1.339534      1.341809      8.541815
  H      -0.798699      1.766330      6.902774
  H      -4.382959     -2.863540      6.167409
  H      -0.220541     -2.722565      5.835404
  H      -1.400863     -2.959999      4.540809
  H      -2.838835     -3.758666      7.857111
  H      -2.133555     -5.374780      7.997446
  H      -0.872329     -2.675228      8.638126
  H      -0.898608     -4.176197      9.568492
  H       1.326492     -4.269828      8.858705
  H       1.030895     -3.294391      7.420741
  H       0.176052     -6.220030      7.770773
  H       1.568529     -5.697157      6.842091
  H      -0.584560     -6.215737      5.533282
  H       0.256309     -4.732860      5.100550
  N      -4.874457     -2.796803      5.268171
  H      -5.876072     -2.843400      5.553307
  H      -4.712171     -1.845865      4.895859
  H      -2.962682     -1.660080      6.037257
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339173653276
  N      -3.196548     -3.678567      2.288391
  C      -2.344333     -4.600167      1.522491
  C      -1.951512     -5.801390      2.354035
  N      -3.112004     -6.279772      3.146782
  C      -4.178715     -6.913902      2.342511
  C      -5.472373     -6.857809      3.138331
  N      -5.696875     -5.476104      3.604144
  Mo     -4.016271     -4.430653      3.940442
  N      -2.758989     -4.929213      5.419391
  C      -2.969182     -6.375677      5.608588
  C      -2.685873     -7.132133      4.301001
  H      -4.006652     -6.575591      5.925748
  H      -2.333228     -6.777900      6.411368
  H      -3.226004     -8.089347      4.272276
  H      -1.614595     -7.352893      4.192523
  H      -6.284368     -7.203330      2.471434
  H      -5.436177     -7.577409      3.990577
  H      -4.297239     -6.332706      1.415513
  H      -3.906881     -7.949575      2.075581
  H      -1.421852     -4.109029      1.209257
  H      -2.851197     -4.915764      0.603651
  H      -1.188062     -5.509401      3.081282
  H      -1.538730     -6.608119      1.723608
  C       0.474320      1.313779      1.953099
  C      -0.665576      2.249963      2.364122
  C      -1.268524      1.923104      3.721499
  O      -1.793072      0.565880      3.762515
  C      -3.036914      0.389252      3.231218
  O      -3.765108      1.270110      2.796841
  N      -3.358281     -0.949081      3.286699
  C      -4.332973     -1.495613      2.367734
  C      -3.740364     -2.565063      1.441391
  C      -4.885454     -3.084260      0.515444
  C      -4.806521     -2.566361     -0.924163
  C      -4.502815     -1.068165     -0.949330
  C      -3.142430     -0.753404     -0.273206
  C      -2.629006     -1.928914      0.577194
  C     -11.074252     -0.737093      9.627672
  C     -10.906414     -2.050598      8.854556
  C      -9.519974     -2.151391      8.242076
  O      -9.444968     -3.413802      7.531817
  C      -8.275070     -3.661071      6.905226
  O      -7.300925     -2.911841      6.912481
  N      -8.314997     -4.861910      6.250288
  C      -7.155120     -5.407068      5.569550
  C      -7.100282     -5.155596      4.033765
  C      -8.162821     -6.053877      3.362878
  C      -8.364337     -5.728716      1.882384
  C      -8.901469     -4.289561      1.691471
  C      -8.791854     -3.478830      2.987688
  C      -7.436483     -3.676879      3.666044
  C      -2.285562      3.939091      7.873602
  C      -2.790357      2.582915      7.385039
  C      -1.716670      1.521388      7.500916
  O      -2.257906      0.273328      7.000314
  C      -1.343954     -0.691061      6.703240
  O      -0.135072     -0.583200      6.850412
  N      -2.002424     -1.807358      6.239965
  C      -1.285962     -2.913541      5.648184
  C      -1.605664     -4.344097      6.164920
  C      -1.911738     -4.323458      7.677728
  C      -0.767240     -3.766059      8.543088
  C       0.634868     -4.144033      8.019078
  C       0.574778     -5.394908      7.146218
  C      -0.303664     -5.184350      5.900134
  H       1.293439      1.337443      2.689330
  H       0.889098      1.601247      0.976203
  H       0.126777      0.274052      1.874570
  H      -1.467936      2.239894      1.609330
  H      -0.299875      3.288709      2.418792
  H      -2.074089      2.620868      3.985164
  H      -0.502121      1.930501      4.506297
  H      -2.568314     -1.561041      3.477202
  H      -4.739526     -0.671345      1.774669
  H      -5.182911     -1.933994      2.911126
  H      -4.887274     -4.184372      0.525374
  H      -5.850585     -2.780098      0.953993
  H      -5.753504     -2.778204     -1.440563
  H      -4.027552     -3.112325     -1.477405
  H      -4.507793     -0.697593     -1.980671
  H      -5.314463     -0.536110     -0.430538
  H      -3.223684      0.165533      0.340777
  H      -2.374116     -0.541030     -1.035895
  H      -2.223341     -2.697935     -0.100033
  H      -1.788744     -1.601566      1.216110
  H     -10.928696      0.134675      8.975860
  H     -10.349069     -0.664278     10.454312
  H     -12.079885     -0.656497     10.056281
  H     -11.662366     -2.112842      8.056637
  H     -11.070256     -2.910962      9.515812
  H      -8.724492     -2.130229      9.004383
  H      -9.331816     -1.330678      7.525462
  H      -9.160573     -5.424906      6.343865
  H      -7.126350     -6.492942      5.747657
  H      -6.259177     -4.978674      6.039951
  H      -7.933326     -7.116355      3.521880
  H      -9.110400     -5.881375      3.898642
  H      -9.046720     -6.462629      1.430049
  H      -7.403360     -5.834664      1.355490
  H      -8.327987     -3.783143      0.896955
  H      -9.950822     -4.309616      1.352879
  H      -9.598229     -3.760130      3.682517
  H      -8.932836     -2.408639      2.780246
  H      -7.399081     -3.032467      4.551252
  H      -6.651656     -3.333219      2.979032
  H      -3.068799      4.702583      7.796979
  H      -1.424706      4.287239      7.277139
  H      -1.970135      3.885097      8.927150
  H      -3.672247      2.265240      7.968099
  H      -3.108002      2.659262      6.332223
  H      -1.405450      1.370367      8.545958
  H      -0.824540      1.785467      6.915103
  H      -4.369189     -2.862042      6.150992
  H      -0.229941     -2.695455      5.852494
  H      -1.392923     -2.927788      4.544157
  H      -2.830017     -3.742856      7.850550
  H      -2.133849     -5.355448      7.993034
  H      -0.856257     -2.677833      8.610900
  H      -0.893183     -4.156031      9.564940
  H       1.323764     -4.302670      8.865845
  H       1.057602     -3.311186      7.431090
  H       0.174053     -6.237008      7.746644
  H       1.591461     -5.697447      6.825399
  H      -0.552266     -6.166673      5.491458
  H       0.279234     -4.678424      5.114529
  N      -4.875953     -2.799258      5.261973
  H      -5.868474     -2.857835      5.563279
  H      -4.729551     -1.847455      4.892320
  H      -2.978469     -1.649627      6.039303
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.338885508895
  N      -3.200624     -3.686658      2.278713
  C      -2.357432     -4.616620      1.504221
  C      -1.960908     -5.809718      2.355961
  N      -3.123669     -6.283346      3.147146
  C      -4.188841     -6.915149      2.338618
  C      -5.484021     -6.849855      3.124800
  N      -5.706278     -5.470518      3.597860
  Mo     -4.022244     -4.431362      3.935833
  N      -2.767402     -4.929817      5.417963
  C      -2.980623     -6.375864      5.613437
  C      -2.707272     -7.135317      4.303196
  H      -4.018482     -6.573112      5.939138
  H      -2.340165     -6.776229      6.416325
  H      -3.258224     -8.081057      4.275540
  H      -1.642969     -7.367810      4.191616
  H      -6.285735     -7.182800      2.450412
  H      -5.463104     -7.572948      3.965977
  H      -4.298526     -6.337755      1.410765
  H      -3.921120     -7.952218      2.075633
  H      -1.422637     -4.128105      1.161893
  H      -2.893971     -4.945517      0.583716
  H      -1.198351     -5.505818      3.085328
  H      -1.546262     -6.624208      1.737537
  C       0.498857      1.319590      2.025253
  C      -0.639501      2.260374      2.385193
  C      -1.273565      1.926006      3.724605
  O      -1.787786      0.565993      3.762079
  C      -3.015223      0.386106      3.212685
  O      -3.723488      1.261716      2.755008
  N      -3.353921     -0.949290      3.276536
  C      -4.334298     -1.500031      2.354756
  C      -3.740763     -2.575916      1.427680
  C      -4.880472     -3.100253      0.496088
  C      -4.791149     -2.582201     -0.947152
  C      -4.491522     -1.082716     -0.977639
  C      -3.147138     -0.769946     -0.290225
  C      -2.628264     -1.937494      0.563154
  C     -10.991168     -0.742182      9.670315
  C     -10.843936     -2.054787      8.890841
  C      -9.472948     -2.171223      8.267607
  O      -9.413753     -3.437403      7.552290
  C      -8.259344     -3.672564      6.904396
  O      -7.284129     -2.911632      6.911754
  N      -8.315477     -4.849420      6.246977
  C      -7.163513     -5.394065      5.562120
  C      -7.109271     -5.146890      4.026239
  C      -8.170056     -6.048098      3.363195
  C      -8.366964     -5.732861      1.876650
  C      -8.908057     -4.294490      1.677243
  C      -8.799004     -3.471074      2.963183
  C      -7.446666     -3.669417      3.644345
  C      -2.330492      3.921020      7.881151
  C      -2.807641      2.561062      7.380640
  C      -1.724169      1.509921      7.509816
  O      -2.259279      0.267918      6.986024
  C      -1.345998     -0.693045      6.682162
  O      -0.138976     -0.586839      6.821976
  N      -2.003759     -1.807590      6.226540
  C      -1.294002     -2.917473      5.635760
  C      -1.614001     -4.337315      6.163419
  C      -1.929333     -4.302865      7.669034
  C      -0.791153     -3.734161      8.548759
  C       0.614784     -4.105272      8.033687
  C       0.563693     -5.360552      7.160891
  C      -0.309429     -5.164935      5.914028
  H       1.290899      1.353029      2.778282
  H       0.945123      1.591009      1.061536
  H       0.145709      0.285666      1.960582
  H      -1.417367      2.262851      1.593618
  H      -0.276591      3.305169      2.456248
  H      -2.083047      2.622587      3.956727
  H      -0.532733      1.933263      4.536982
  H      -2.571590     -1.564833      3.474862
  H      -4.741989     -0.671722      1.762427
  H      -5.188089     -1.940151      2.895939
  H      -4.881479     -4.202440      0.510803
  H      -5.851200     -2.798995      0.927888
  H      -5.734942     -2.797205     -1.468235
  H      -4.003204     -3.125389     -1.496601
  H      -4.484018     -0.705526     -2.015079
  H      -5.312053     -0.553569     -0.471291
  H      -3.243235      0.123196      0.325656
  H      -2.387486     -0.540601     -1.047502
  H      -2.216524     -2.696699     -0.111452
  H      -1.795814     -1.607516      1.201050
  H     -10.845885      0.129874      9.014885
  H     -10.259139     -0.673837     10.490639
  H     -11.988439     -0.660162     10.113654
  H     -11.598778     -2.112748      8.094620
  H     -11.012279     -2.911190      9.556583
  H      -8.680119     -2.154227      9.030481
  H      -9.280570     -1.355665      7.551098
  H      -9.158612     -5.399112      6.352692
  H      -7.134849     -6.479496      5.743703
  H      -6.268530     -4.967099      6.030719
  H      -7.941148     -7.112898      3.534648
  H      -9.119828     -5.867134      3.897066
  H      -9.045981     -6.470846      1.426893
  H      -7.402603     -5.841109      1.352264
  H      -8.344065     -3.794813      0.879419
  H      -9.951432     -4.319213      1.346740
  H      -9.604014     -3.741953      3.660733
  H      -8.938791     -2.401302      2.742940
  H      -7.411139     -3.018235      4.521699
  H      -6.664172     -3.333607      2.954307
  H      -3.126028      4.676958      7.783318
  H      -1.459659      4.271436      7.306124
  H      -2.037757      3.876816      8.941708
  H      -3.692941      2.237255      7.946319
  H      -3.112036      2.629786      6.327712
  H      -1.434439      1.353744      8.564270
  H      -0.812946      1.782504      6.944269
  H      -4.374836     -2.860990      6.140962
  H      -0.237350     -2.704625      5.831612
  H      -1.409774     -2.934649      4.535560
  H      -2.845657     -3.724986      7.827556
  H      -2.160266     -5.325501      7.980900
  H      -0.872344     -2.641760      8.627205
  H      -0.932464     -4.122833      9.567162
  H       1.298849     -4.264064      8.878738
  H       1.039973     -3.264550      7.457687
  H       0.166756     -6.201253      7.753573
  H       1.576770     -5.658045      6.849179
  H      -0.544695     -6.150324      5.510414
  H       0.267249     -4.653451      5.135315
  N      -4.880418     -2.799066      5.252841
  H      -5.864346     -2.860146      5.555055
  H      -4.737650     -1.849810      4.886579
  H      -2.980212     -1.649224      6.022295
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339360248548
  N      -3.194754     -3.686252      2.291340
  C      -2.341116     -4.609222      1.526798
  C      -1.952419     -5.808111      2.370131
  N      -3.117664     -6.281973      3.155075
  C      -4.180219     -6.907539      2.341371
  C      -5.475221     -6.839074      3.115257
  N      -5.700416     -5.467249      3.608866
  Mo     -4.014714     -4.431875      3.949918
  N      -2.761175     -4.941850      5.431430
  C      -2.979069     -6.386881      5.619371
  C      -2.702302     -7.140163      4.307701
  H      -4.018645     -6.582009      5.938206
  H      -2.343599     -6.791963      6.422836
  H      -3.251229     -8.089017      4.274677
  H      -1.635267     -7.368911      4.198571
  H      -6.260916     -7.151251      2.429576
  H      -5.471834     -7.573688      3.933593
  H      -4.282011     -6.328893      1.417618
  H      -3.915645     -7.944688      2.076056
  H      -1.410202     -4.116593      1.206814
  H      -2.855876     -4.930330      0.602827
  H      -1.191354     -5.511589      3.103000
  H      -1.538426     -6.620037      1.747555
  C       0.464181      1.357178      1.996818
  C      -0.687563      2.281716      2.371104
  C      -1.305331      1.961458      3.719260
  O      -1.812557      0.598974      3.771637
  C      -3.032731      0.400900      3.229946
  O      -3.762217      1.272324      2.777600
  N      -3.356022     -0.941345      3.290992
  C      -4.336887     -1.503527      2.368700
  C      -3.735716     -2.575024      1.440302
  C      -4.870317     -3.092489      0.502180
  C      -4.774319     -2.574445     -0.936181
  C      -4.476760     -1.072518     -0.956232
  C      -3.133324     -0.757428     -0.259103
  C      -2.621442     -1.934502      0.589941
  C     -11.050700     -0.698725      9.629596
  C     -10.899541     -2.004480      8.855744
  C      -9.523645     -2.116377      8.239326
  O      -9.444138     -3.393964      7.531970
  C      -8.276311     -3.646703      6.893743
  O      -7.307584     -2.874258      6.901266
  N      -8.313271     -4.844393      6.250457
  C      -7.154871     -5.390146      5.574971
  C      -7.103385     -5.152978      4.038378
  C      -8.159062     -6.064366      3.378969
  C      -8.366597     -5.755047      1.894051
  C      -8.916133     -4.320271      1.690604
  C      -8.807357     -3.491898      2.975427
  C      -7.449717     -3.679601      3.654081
  C      -2.326844      3.908047      7.894253
  C      -2.803218      2.544724      7.386591
  C      -1.704266      1.502424      7.490162
  O      -2.237018      0.250293      6.985913
  C      -1.324323     -0.713785      6.683520
  O      -0.110034     -0.615034      6.818614
  N      -1.986692     -1.821468      6.226964
  C      -1.284593     -2.935520      5.631978
  C      -1.598877     -4.359272      6.164117
  C      -1.892628     -4.333769      7.678728
  C      -0.740621     -3.770772      8.534278
  C       0.657428     -4.140163      7.997173
  C       0.595017     -5.389976      7.127332
  C      -0.306697     -5.204397      5.890633
  H       1.271264      1.403541      2.742829
  H       0.893843      1.634766      1.028639
  H       0.123535      0.309926      1.929486
  H      -1.475497      2.250467      1.607236
  H      -0.333924      3.326390      2.416468
  H      -2.120742      2.652319      3.964572
  H      -0.547825      1.986801      4.512663
  H      -2.563236     -1.549964      3.483735
  H      -4.755587     -0.678693      1.777329
  H      -5.184786     -1.952411      2.912012
  H      -4.875855     -4.191941      0.509788
  H      -5.836392     -2.783863      0.930441
  H      -5.712707     -2.788686     -1.464653
  H      -3.985643     -3.119371     -1.480022
  H      -4.467781     -0.699814     -1.990302
  H      -5.300303     -0.538613     -0.448268
  H      -3.232772      0.149066      0.355975
  H      -2.365463     -0.530223     -1.003280
  H      -2.207709     -2.696022     -0.080927
  H      -1.794121     -1.606989      1.233923
  H     -10.910510      0.174024      8.974933
  H     -10.313745     -0.630321     10.440026
  H     -12.053202     -0.628079     10.078293
  H     -11.661344     -2.069823      8.059649
  H     -11.059874     -2.865915      9.529758
  H      -8.738831     -2.092382      9.004970
  H      -9.331248     -1.308043      7.531149
  H      -9.156025     -5.388810      6.354031
  H      -7.118185     -6.474726      5.764270
  H      -6.263653     -4.952893      6.040929
  H      -7.920819     -7.125317      3.548651
  H      -9.106256     -5.892423      3.915840
  H      -9.043980     -6.498378      1.450912
  H      -7.406083     -5.860594      1.364452
  H      -8.354525     -3.820535      0.887778
  H      -9.963074     -4.350787      1.361023
  H      -9.610683     -3.764403      3.676791
  H      -8.953472     -2.423669      2.752064
  H      -7.414643     -3.025326      4.531936
  H      -6.668208     -3.341074      2.960392
  H      -3.133473      4.651705      7.825812
  H      -1.475415      4.272807      7.304463
  H      -2.003860      3.864453      8.944211
  H      -3.682622      2.214421      7.963708
  H      -3.125924      2.611466      6.332697
  H      -1.379902      1.360734      8.529959
  H      -0.823795      1.774760      6.900647
  H      -4.381891     -2.863212      6.160598
  H      -0.226712     -2.722539      5.809134
  H      -1.416179     -2.958392      4.534034
  H      -2.815124     -3.754524      7.859609
  H      -2.110827     -5.368309      7.995294
  H      -0.832029     -2.680373      8.613277
  H      -0.858462     -4.166799      9.553560
  H       1.344160     -4.295906      8.834269
  H       1.072305     -3.310257      7.416824
  H       0.211769     -6.224890      7.736274
  H       1.599295     -5.688420      6.797249
  H      -0.572933     -6.198499      5.508552
  H       0.262092     -4.716818      5.074766
  N      -4.876142     -2.798995      5.266606
  H      -5.862783     -2.852663      5.556734
  H      -4.724476     -1.851654      4.901857
  H      -2.963623     -1.661062      6.025250
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339474304161
  N      -3.195472     -3.690251      2.290400
  C      -2.342838     -4.609532      1.522800
  C      -1.946319     -5.808707      2.363597
  N      -3.107975     -6.288206      3.155888
  C      -4.180993     -6.926244      2.352748
  C      -5.472935     -6.867682      3.147139
  N      -5.695522     -5.486805      3.610831
  Mo     -4.014641     -4.440339      3.946096
  N      -2.758322     -4.942385      5.425134
  C      -2.969629     -6.387028      5.617387
  C      -2.674804     -7.142493      4.314721
  H      -4.008405     -6.586455      5.925538
  H      -2.340827     -6.786917      6.427164
  H      -3.205904     -8.113623      4.284529
  H      -1.594284     -7.349114      4.215380
  H      -6.283976     -7.212625      2.480152
  H      -5.440865     -7.586160      3.996951
  H      -4.300509     -6.347933      1.421430
  H      -3.913080     -7.964470      2.091206
  H      -1.415279     -4.113807      1.200139
  H      -2.859651     -4.929603      0.601860
  H      -1.180132     -5.509358      3.092076
  H      -1.531810     -6.619968      1.739581
  C       0.423277      1.391631      1.961045
  C      -0.741543      2.302245      2.369703
  C      -1.340598      1.969748      3.729461
  O      -1.836659      0.601285      3.771874
  C      -3.065169      0.399410      3.232688
  O      -3.802320      1.269161      2.786970
  N      -3.371081     -0.948449      3.287632
  C      -4.342569     -1.513571      2.365097
  C      -3.737934     -2.579282      1.440227
  C      -4.875572     -3.099355      0.501060
  C      -4.777274     -2.585012     -0.940833
  C      -4.480709     -1.085902     -0.961020
  C      -3.130677     -0.764041     -0.268176
  C      -2.620316     -1.936748      0.583492
  C     -11.044796     -0.690813      9.599695
  C     -10.898734     -1.999890      8.834251
  C      -9.522405     -2.110202      8.210236
  O      -9.451384     -3.385919      7.509976
  C      -8.279416     -3.648392      6.886661
  O      -7.305202     -2.891504      6.892005
  N      -8.317468     -4.853083      6.248838
  C      -7.156509     -5.398721      5.574214
  C      -7.099207     -5.160248      4.035552
  C      -8.160968     -6.064095      3.368405
  C      -8.371754     -5.742001      1.890222
  C      -8.909314     -4.304246      1.693497
  C      -8.791021     -3.486157      2.981578
  C      -7.431698     -3.683599      3.655052
  C      -2.247278      3.888011      7.944742
  C      -2.753762      2.545223      7.431335
  C      -1.673814      1.484227      7.508010
  O      -2.226905      0.250632      6.987044
  C      -1.322329     -0.715643      6.677410
  O      -0.114210     -0.618129      6.817835
  N      -1.985252     -1.819120      6.210660
  C      -1.281302     -2.934275      5.623429
  C      -1.601489     -4.354831      6.160895
  C      -1.908244     -4.321120      7.671856
  C      -0.766550     -3.756771      8.540688
  C       0.634143     -4.116051      8.005687
  C       0.576888     -5.379590      7.145259
  C      -0.313159     -5.204321      5.901626
  H       1.240316      1.433379      2.703735
  H       0.833545      1.687984      0.982255
  H       0.102888      0.342360      1.879136
  H      -1.539356      2.267664      1.616372
  H      -0.402171      3.345955      2.417586
  H      -2.163228      2.652908      3.991756
  H      -0.575168      1.996073      4.515845
  H      -2.570178     -1.552761      3.480263
  H      -4.762038     -0.695471      1.770385
  H      -5.188940     -1.959997      2.909207
  H      -4.885481     -4.198185      0.515820
  H      -5.844516     -2.788339      0.924097
  H      -5.720577     -2.802550     -1.471230
  H      -3.984325     -3.126308     -1.483973
  H      -4.474475     -0.710237     -1.992088
  H      -5.304140     -0.561506     -0.449848
  H      -3.226781      0.144903      0.349751
  H      -2.355003     -0.539855     -1.025795
  H      -2.207606     -2.699383     -0.093599
  H      -1.784590     -1.608729      1.227579
  H     -10.900049      0.176268      8.933744
  H     -10.308921     -0.616217     10.413756
  H     -12.045389     -0.613867     10.049019
  H     -11.659328     -2.067109      8.041215
  H     -11.063274     -2.854809      9.513367
  H      -8.728439     -2.080890      8.973959
  H      -9.332556     -1.300305      7.485173
  H      -9.162134     -5.411359      6.347157
  H      -7.121460     -6.483331      5.762947
  H      -6.263898     -4.959554      6.043154
  H      -7.925383     -7.121549      3.523917
  H      -9.105388     -5.902771      3.907232
  H      -9.058046     -6.477647      1.446284
  H      -7.414603     -5.849233      1.357276
  H      -8.339820     -3.800788      0.891664
  H      -9.961242     -4.327526      1.361555
  H      -9.597468     -3.760053      3.683851
  H      -8.928339     -2.416615      2.763147
  H      -7.387146     -3.033791      4.535455
  H      -6.646442     -3.346166      2.959093
  H      -3.037690      4.648572      7.898390
  H      -1.397626      4.250296      7.345618
  H      -1.914266      3.814347      8.989112
  H      -3.626647      2.215969      8.018231
  H      -3.088580      2.640028      6.387140
  H      -1.348725      1.312035      8.547591
  H      -0.786987      1.758535      6.916243
  H      -4.392736     -2.864842      6.158694
  H      -0.221161     -2.719749      5.805913
  H      -1.407452     -2.963203      4.523003
  H      -2.826054     -3.738875      7.841900
  H      -2.135054     -5.351871      7.987177
  H      -0.860141     -2.663016      8.631637
  H      -0.892004     -4.161567      9.557446
  H       1.332985     -4.258709      8.845621
  H       1.039247     -3.277514      7.412585
  H       0.190527     -6.211525      7.755428
  H       1.582211     -5.680582      6.825125
  H      -0.575481     -6.206844      5.525255
  H       0.258443     -4.721211      5.088418
  N      -4.879963     -2.802287      5.257101
  H      -5.878366     -2.847478      5.539973
  H      -4.719485     -1.856571      4.883633
  H      -2.964758     -1.660832      6.015191
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339305876646
  N      -3.192392     -3.679448      2.294629
  C      -2.347764     -4.607689      1.524359
  C      -1.953399     -5.802585      2.369274
  N      -3.115173     -6.276663      3.154944
  C      -4.172452     -6.906441      2.343994
  C      -5.466129     -6.845065      3.124782
  N      -5.694362     -5.467308      3.605841
  Mo     -4.016549     -4.424325      3.947157
  N      -2.765612     -4.928584      5.427433
  C      -2.982941     -6.375023      5.615157
  C      -2.705117     -7.129797      4.304510
  H      -4.021923     -6.569716      5.932791
  H      -2.348341     -6.780609      6.417213
  H      -3.254002     -8.069389      4.268825
  H      -1.647562     -7.364747      4.195202
  H      -6.262638     -7.175394      2.447176
  H      -5.445967     -7.572900      3.959711
  H      -4.280195     -6.326869      1.422864
  H      -3.900971     -7.941585      2.076002
  H      -1.417999     -4.117494      1.192507
  H      -2.874318     -4.933348      0.604867
  H      -1.193652     -5.499799      3.099952
  H      -1.537942     -6.615578      1.748821
  C       0.474825      1.355704      1.940581
  C      -0.671308      2.282876      2.355439
  C      -1.264770      1.945147      3.716138
  O      -1.775107      0.581422      3.753883
  C      -3.022353      0.399718      3.226043
  O      -3.748663      1.278554      2.791717
  N      -3.345394     -0.942377      3.285380
  C      -4.329453     -1.493431      2.369458
  C      -3.738021     -2.569605      1.444039
  C      -4.883542     -3.093841      0.521607
  C      -4.806890     -2.578783     -0.920951
  C      -4.507729     -1.080081     -0.947702
  C      -3.147940     -0.762138     -0.274196
  C      -2.629590     -1.932433      0.577519
  C     -11.087438     -0.756331      9.628604
  C     -10.910925     -2.069855      8.854782
  C      -9.525620     -2.162182      8.237083
  O      -9.447636     -3.424329      7.525351
  C      -8.279479     -3.659553      6.897251
  O      -7.306221     -2.898213      6.907742
  N      -8.321278     -4.849338      6.245705
  C      -7.159889     -5.393316      5.569176
  C      -7.101734     -5.151800      4.030948
  C      -8.156866     -6.061409      3.361701
  C      -8.361887     -5.745527      1.878252
  C      -8.913390     -4.312943      1.681693
  C      -8.806639     -3.489265      2.972665
  C      -7.447532     -3.677248      3.654552
  C      -2.239441      3.945523      7.871728
  C      -2.756203      2.583543      7.397808
  C      -1.688230      1.518874      7.505640
  O      -2.239816      0.273066      7.003758
  C      -1.333212     -0.696963      6.708926
  O      -0.122701     -0.597918      6.855640
  N      -1.999575     -1.808270      6.247078
  C      -1.290037     -2.918603      5.655302
  C      -1.612060     -4.347845      6.174194
  C      -1.917928     -4.329781      7.686321
  C      -0.773092     -3.770193      8.548349
  C       0.630523     -4.146775      8.020698
  C       0.568590     -5.396917      7.150749
  C      -0.313220     -5.189531      5.909214
  H       1.290281      1.380358      2.679385
  H       0.884246      1.654299      0.962823
  H       0.140175      0.312532      1.857188
  H      -1.473815      2.271920      1.598399
  H      -0.317640      3.325406      2.413870
  H      -2.076919      2.639032      3.983668
  H      -0.496294      1.955281      4.502297
  H      -2.550140     -1.558916      3.471768
  H      -4.739032     -0.666800      1.775899
  H      -5.181161     -1.933031      2.915816
  H      -4.882225     -4.194161      0.535581
  H      -5.851187     -2.791248      0.961703
  H      -5.755968     -2.792891     -1.437433
  H      -4.024785     -3.124883     -1.475820
  H      -4.516634     -0.709269     -1.980673
  H      -5.322805     -0.549395     -0.425806
  H      -3.232318      0.149167      0.338259
  H      -2.385283     -0.544777     -1.039968
  H      -2.221626     -2.697761     -0.095700
  H      -1.795063     -1.600375      1.212931
  H     -10.954466      0.118493      8.979540
  H     -10.355854     -0.678645     10.450666
  H     -12.093665     -0.684270     10.059981
  H     -11.671938     -2.136829      8.061497
  H     -11.063756     -2.931706      9.513649
  H      -8.724185     -2.136791      8.994374
  H      -9.347695     -1.339046      7.521842
  H      -9.166707     -5.413005      6.340591
  H      -7.127335     -6.478325      5.753608
  H      -6.266825     -4.960059      6.040772
  H      -7.918115     -7.121425      3.524758
  H      -9.105987     -5.894064      3.896938
  H      -9.036965     -6.487513      1.428029
  H      -7.400833     -5.845437      1.351197
  H      -8.350999     -3.809548      0.881602
  H      -9.961501     -4.344864      1.349320
  H      -9.613060     -3.765172      3.671778
  H      -8.953530     -2.420520      2.754724
  H      -7.414818     -3.026870      4.539112
  H      -6.661658     -3.334146      2.965042
  H      -3.019238      4.710027      7.802498
  H      -1.389383      4.292072      7.262729
  H      -1.907381      3.895933      8.922372
  H      -3.625919      2.268244      7.993801
  H      -3.089790      2.655137      6.349482
  H      -1.371368      1.363877      8.550858
  H      -0.796341      1.782930      6.916181
  H      -4.376827     -2.853997      6.157257
  H      -0.232213     -2.704021      5.853602
  H      -1.403928     -2.935585      4.551660
  H      -2.839529     -3.750701      7.862999
  H      -2.136043     -5.365817      7.999864
  H      -0.863955     -2.680247      8.617764
  H      -0.897794     -4.160022      9.567783
  H       1.324403     -4.306315      8.866055
  H       1.051050     -3.312604      7.430086
  H       0.172315     -6.236400      7.752659
  H       1.581712     -5.699098      6.827614
  H      -0.561012     -6.170850      5.504252
  H       0.265740     -4.686425      5.123891
  N      -4.877842     -2.788930      5.265044
  H      -5.873089     -2.842155      5.560279
  H      -4.724272     -1.837072      4.893780
  H      -2.972302     -1.645526      6.041681
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.339912804911
  N      -3.197553     -3.685772      2.281037
  C      -2.349309     -4.611752      1.508913
  C      -1.956352     -5.809306      2.351631
  N      -3.118853     -6.284942      3.144232
  C      -4.185169     -6.914599      2.336046
  C      -5.479764     -6.846854      3.119335
  N      -5.701823     -5.470510      3.601036
  Mo     -4.015841     -4.434586      3.938716
  N      -2.759234     -4.936883      5.418888
  C      -2.970934     -6.382530      5.610175
  C      -2.695150     -7.139267      4.299737
  H      -4.008760     -6.581106      5.933104
  H      -2.331075     -6.784144      6.412404
  H      -3.241514     -8.093879      4.273550
  H      -1.623546     -7.364266      4.187457
  H      -6.276214     -7.170599      2.440816
  H      -5.465423     -7.574618      3.951813
  H      -4.292722     -6.337716      1.408485
  H      -3.919863     -7.951924      2.072759
  H      -1.417770     -4.123260      1.180431
  H      -2.872859     -4.933175      0.586841
  H      -1.192708     -5.513304      3.080450
  H      -1.543718     -6.619502      1.726414
  C       0.484262      1.321305      2.006420
  C      -0.656543      2.256402      2.381250
  C      -1.281533      1.929834      3.726527
  O      -1.800290      0.571388      3.769097
  C      -3.028376      0.387102      3.226092
  O      -3.750439      1.261844      2.777945
  N      -3.353775     -0.949914      3.285172
  C      -4.333949     -1.500479      2.362258
  C      -3.739731     -2.572809      1.432421
  C      -4.881771     -3.090845      0.499422
  C      -4.794082     -2.571955     -0.940413
  C      -4.492709     -1.071741     -0.965280
  C      -3.144499     -0.759904     -0.276729
  C      -2.627484     -1.934035      0.572769
  C     -11.022756     -0.714076      9.642955
  C     -10.872982     -2.025204      8.869487
  C      -9.496302     -2.140195      8.252430
  O      -9.426937     -3.410723      7.543318
  C      -8.263892     -3.659239      6.902441
  O      -7.290946     -2.899007      6.908634
  N      -8.308912     -4.852510      6.250171
  C      -7.154229     -5.399046      5.567923
  C      -7.103266     -5.152004      4.033091
  C      -8.164824     -6.054240      3.372421
  C      -8.367809     -5.738172      1.888167
  C      -8.910304     -4.299724      1.691335
  C      -8.798221     -3.479210      2.979557
  C      -7.442535     -3.675227      3.655153
  C      -2.343082      3.917586      7.888070
  C      -2.818027      2.556605      7.381872
  C      -1.725233      1.510397      7.501615
  O      -2.254266      0.260348      6.990685
  C      -1.336820     -0.700820      6.688756
  O      -0.125913     -0.594092      6.827382
  N      -1.995026     -1.815277      6.229696
  C      -1.284714     -2.924377      5.635033
  C      -1.603108     -4.347500      6.160782
  C      -1.911732     -4.316281      7.669803
  C      -0.768536     -3.747719      8.541040
  C       0.634426     -4.121977      8.022384
  C       0.575936     -5.376668      7.152379
  C      -0.302464     -5.182454      5.904153
  H       1.285559      1.351784      2.756575
  H       0.921129      1.602255      1.041148
  H       0.133446      0.281179      1.932280
  H      -1.442607      2.245444      1.608196
  H      -0.291776      3.298198      2.439596
  H      -2.091147      2.626022      3.970727
  H      -0.527874      1.941540      4.526611
  H      -2.564883     -1.561005      3.476808
  H      -4.744528     -0.671934      1.771236
  H      -5.184808     -1.942925      2.903060
  H      -4.886174     -4.190489      0.507059
  H      -5.847386     -2.785556      0.933978
  H      -5.736771     -2.785320     -1.461991
  H      -4.009459     -3.116159     -1.489048
  H      -4.487394     -0.697389     -2.000963
  H      -5.311550     -0.539013     -0.455030
  H      -3.238090      0.141884      0.340060
  H      -2.382319     -0.533763     -1.029933
  H      -2.216395     -2.695208     -0.101676
  H      -1.795659     -1.606121      1.213013
  H     -10.875030      0.155782      8.986057
  H     -10.292407     -0.645186     10.461917
  H     -12.023477     -0.632997     10.084632
  H     -11.629677     -2.086781      8.071682
  H     -11.040725     -2.883069      9.540212
  H      -8.708178     -2.120621      9.017525
  H      -9.301087     -1.328194      7.538190
  H      -9.152639     -5.400348      6.353299
  H      -7.124383     -6.484370      5.750164
  H      -6.259509     -4.970501      6.034641
  H      -7.934506     -7.118704      3.541436
  H      -9.112217     -5.874990      3.909433
  H      -9.047962     -6.476577      1.440842
  H      -7.405829     -5.845761      1.360102
  H      -8.346013     -3.797826      0.892252
  H      -9.956722     -4.324050      1.361447
  H      -9.600530     -3.754151      3.678851
  H      -8.940750     -2.409682      2.763340
  H      -7.403094     -3.024656      4.533525
  H      -6.662314     -3.337814      2.962661
  H      -3.144018      4.667918      7.802839
  H      -1.479485      4.274596      7.307916
  H      -2.038584      3.873012      8.944034
  H      -3.703447      2.229965      7.950462
  H      -3.127226      2.625353      6.326719
  H      -1.418160      1.364637      8.548187
  H      -0.831036      1.782632      6.924181
  H      -4.368161     -2.866508      6.147375
  H      -0.228384     -2.710264      5.828574
  H      -1.403374     -2.940421      4.534315
  H      -2.831640     -3.738838      7.834699
  H      -2.136880     -5.343477      7.985347
  H      -0.852601     -2.654902      8.614805
  H      -0.903763     -4.136715      9.562476
  H       1.316760     -4.278475      8.866642
  H       1.058838     -3.288770      7.444254
  H       0.177422     -6.212262      7.751430
  H       1.585072     -5.679661      6.838842
  H      -0.551495     -6.171565      5.505174
  H       0.276772     -4.678772      5.112301
  N      -4.872098     -2.803775      5.258787
  H      -5.857351     -2.864185      5.558123
  H      -4.727442     -1.853427      4.894307
  H      -2.971795     -1.655436      6.027609
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.340096751970
  N      -3.195365     -3.687605      2.292499
  C      -2.343443     -4.609836      1.526783
  C      -1.949625     -5.807479      2.371880
  N      -3.113370     -6.283535      3.158379
  C      -4.179437     -6.916063      2.349316
  C      -5.473622     -6.856281      3.135926
  N      -5.698538     -5.478079      3.609645
  Mo     -4.017023     -4.433839      3.948210
  N      -2.762873     -4.938008      5.428790
  C      -2.978308     -6.383193      5.620265
  C      -2.693833     -7.138899      4.313337
  H      -4.017275     -6.579892      5.934962
  H      -2.345969     -6.785522      6.426591
  H      -3.236606     -8.093288      4.280177
  H      -1.624748     -7.361923      4.209466
  H      -6.276266     -7.191613      2.462409
  H      -5.449950     -7.580657      3.976199
  H      -4.292316     -6.335557      1.422671
  H      -3.910248     -7.952982      2.084355
  H      -1.413723     -4.115017      1.201980
  H      -2.862159     -4.932993      0.605067
  H      -1.187254     -5.506052      3.103261
  H      -1.533818     -6.620835      1.751641
  C       0.437126      1.383995      1.978016
  C      -0.722809      2.300912      2.367670
  C      -1.330598      1.972894      3.720586
  O      -1.826936      0.605840      3.768562
  C      -3.048023      0.404283      3.225348
  O      -3.777930      1.275780      2.771885
  N      -3.367613     -0.942078      3.283865
  C      -4.341354     -1.508677      2.363556
  C      -3.736667     -2.578448      1.440303
  C      -4.869343     -3.102948      0.502947
  C      -4.771791     -2.586211     -0.938605
  C      -4.478085     -1.085273     -0.961647
  C      -3.132924     -0.764303     -0.268231
  C      -2.621226     -1.936123      0.584631
  C     -11.048106     -0.701798      9.611996
  C     -10.895462     -2.011710      8.842625
  C      -9.519272     -2.122471      8.223960
  O      -9.445517     -3.397115      7.519370
  C      -8.278066     -3.648250      6.887765
  O      -7.306735     -2.882499      6.893973
  N      -8.318448     -4.843743      6.247706
  C      -7.159138     -5.389792      5.573017
  C      -7.103233     -5.155949      4.034111
  C      -8.160251     -6.066683      3.370776
  C      -8.369755     -5.753649      1.887885
  C      -8.918893     -4.320478      1.687365
  C      -8.805200     -3.493340      2.972763
  C      -7.444800     -3.682340      3.646707
  C      -2.256036      3.900318      7.932364
  C      -2.757298      2.551424      7.422603
  C      -1.676000      1.491965      7.507568
  O      -2.226472      0.254559      6.990850
  C      -1.322759     -0.712100      6.681504
  O      -0.113057     -0.616437      6.821246
  N      -1.987766     -1.815989      6.218383
  C      -1.285792     -2.931466      5.629023
  C      -1.604119     -4.353745      6.164002
  C      -1.904606     -4.324674      7.676905
  C      -0.758627     -3.763180      8.538731
  C       0.640272     -4.130062      8.002347
  C       0.581164     -5.386668      7.137139
  C      -0.313053     -5.201380      5.897842
  H       1.248786      1.430288      2.722068
  H       0.856912      1.669110      1.003757
  H       0.109030      0.336741      1.906282
  H      -1.514986      2.268358      1.606811
  H      -0.379695      3.345609      2.414830
  H      -2.151088      2.657730      3.970845
  H      -0.571851      2.000687      4.512025
  H      -2.575153     -1.548968      3.483207
  H      -4.759617     -0.689764      1.768142
  H      -5.189346     -1.955109      2.908343
  H      -4.872415     -4.204662      0.518666
  H      -5.840570     -2.797345      0.926702
  H      -5.711852     -2.804144     -1.467979
  H      -3.979120     -3.127908     -1.482303
  H      -4.470946     -0.710085     -1.994281
  H      -5.301443     -0.558982     -0.453832
  H      -3.231418      0.143017      0.346924
  H      -2.360532     -0.538783     -1.020989
  H      -2.207200     -2.698084     -0.088906
  H      -1.789114     -1.606562      1.228055
  H     -10.906048      0.168040      8.952115
  H     -10.313752     -0.628159     10.427328
  H     -12.049930     -0.627228     10.057266
  H     -11.654250     -2.078661      8.046984
  H     -11.058303     -2.868586      9.517063
  H      -8.728871     -2.095444      8.988883
  H      -9.328911     -1.312195      7.506168
  H      -9.162455     -5.396512      6.348442
  H      -7.123701     -6.474163      5.763843
  H      -6.266944     -4.951590      6.041116
  H      -7.920997     -7.125217      3.534855
  H      -9.107110     -5.900633      3.908002
  H      -9.048246     -6.495777      1.443336
  H      -7.410426     -5.856413      1.357630
  H      -8.357965     -3.819574      0.883327
  H      -9.968043     -4.351984      1.359099
  H      -9.608265     -3.765837      3.676513
  H      -8.949524     -2.425137      2.750253
  H      -7.402982     -3.025587      4.523100
  H      -6.663969     -3.348213      2.947951
  H      -3.048205      4.659162      7.878197
  H      -1.404993      4.261223      7.335241
  H      -1.926997      3.834140      8.979472
  H      -3.632198      2.223311      8.007711
  H      -3.088482      2.639741      6.375352
  H      -1.352238      1.325998      8.547475
  H      -0.790047      1.764489      6.916325
  H      -4.390545     -2.859456      6.158994
  H      -0.226424     -2.717954      5.810098
  H      -1.413464     -2.958303      4.529708
  H      -2.823461     -3.743212      7.852986
  H      -2.127207     -5.357139      7.992362
  H      -0.850251     -2.672615      8.621235
  H      -0.879765     -4.161310      9.556962
  H       1.334421     -4.279774      8.841068
  H       1.050381     -3.295872      7.413221
  H       0.195162     -6.222399      7.745931
  H       1.588833     -5.686116      6.810901
  H      -0.573771     -6.196597      5.514444
  H       0.258018     -4.713537      5.088735
  N      -4.880565     -2.795892      5.260022
  H      -5.874401     -2.843873      5.545781
  H      -4.722747     -1.849821      4.888927
  H      -2.965138     -1.655227      6.019254
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.340245554165
  N      -3.203323     -3.675082      2.297943
  C      -2.352532     -4.587637      1.515951
  C      -1.948583     -5.791410      2.345870
  N      -3.104738     -6.281734      3.135934
  C      -4.169839     -6.912563      2.327138
  C      -5.460802     -6.863121      3.117973
  N      -5.690249     -5.490337      3.606594
  Mo     -4.012058     -4.444186      3.949503
  N      -2.748581     -4.952610      5.418984
  C      -2.953679     -6.401292      5.598012
  C      -2.674199     -7.143869      4.281088
  H      -3.989840     -6.607255      5.918138
  H      -2.312993     -6.807214      6.396247
  H      -3.213369     -8.099521      4.244172
  H      -1.604648     -7.361864      4.166597
  H      -6.260755     -7.192506      2.442908
  H      -5.433713     -7.595271      3.948670
  H      -4.287828     -6.326901      1.406487
  H      -3.897104     -7.945520      2.052562
  H      -1.426528     -4.087896      1.189481
  H      -2.876649     -4.903951      0.593745
  H      -1.184302     -5.494899      3.075197
  H      -1.532501     -6.594752      1.713510
  C       0.418677      1.367586      2.016269
  C      -0.728692      2.290344      2.421729
  C      -1.330373      1.950513      3.775477
  O      -1.834805      0.585532      3.813262
  C      -3.066630      0.394381      3.279257
  O      -3.798696      1.268708      2.841479
  N      -3.381892     -0.949306      3.324683
  C      -4.359425     -1.501015      2.400257
  C      -3.756837     -2.558994      1.460841
  C      -4.895451     -3.078080      0.525548
  C      -4.815392     -2.543934     -0.909639
  C      -4.527146     -1.041886     -0.917600
  C      -3.176959     -0.723534     -0.231211
  C      -2.650924     -1.901525      0.605653
  C     -11.053718     -0.675763      9.557384
  C     -10.889853     -1.998263      8.807725
  C      -9.508721     -2.112050      8.196773
  O      -9.430265     -3.393133      7.508789
  C      -8.263053     -3.646465      6.878447
  O      -7.293191     -2.880513      6.873946
  N      -8.301589     -4.849841      6.248277
  C      -7.143164     -5.398738      5.573557
  C      -7.094862     -5.174441      4.034383
  C      -8.152452     -6.091786      3.383395
  C      -8.369854     -5.788160      1.899492
  C      -8.926972     -4.357675      1.694851
  C      -8.808048     -3.523479      2.974890
  C      -7.443199     -3.704273      3.641268
  C      -2.207933      3.910467      7.852326
  C      -2.707935      2.572008      7.310230
  C      -1.662328      1.486438      7.470442
  O      -2.205406      0.261341      6.915647
  C      -1.304876     -0.727057      6.663846
  O      -0.103005     -0.659304      6.878654
  N      -1.966947     -1.817606      6.159320
  C      -1.252775     -2.949633      5.614287
  C      -1.595713     -4.362763      6.161044
  C      -1.918814     -4.306383      7.667551
  C      -0.780654     -3.733817      8.536285
  C       0.623931     -4.127637      8.033198
  C       0.563493     -5.398435      7.189286
  C      -0.303889     -5.220283      5.930923
  H       1.232236      1.395841      2.756397
  H       0.836473      1.662801      1.044230
  H       0.079605      0.324737      1.933222
  H      -1.526366      2.275947      1.662609
  H      -0.375109      3.333347      2.480861
  H      -2.145583      2.638136      4.037000
  H      -0.566048      1.965274      4.564421
  H      -2.585698     -1.558273      3.509132
  H      -4.778602     -0.672270      1.817005
  H      -5.205956     -1.954981      2.940187
  H      -4.890873     -4.178009      0.524682
  H      -5.864084     -2.785244      0.963800
  H      -5.759443     -2.759250     -1.432116
  H      -4.026963     -3.075841     -1.467213
  H      -4.530529     -0.656359     -1.947067
  H      -5.349114     -0.523303     -0.396728
  H      -3.274626      0.175246      0.394284
  H      -2.414249     -0.486007     -0.986787
  H      -2.235310     -2.653522     -0.077676
  H      -1.819118     -1.572964      1.247801
  H     -10.912081      0.184772      8.886972
  H     -10.324757     -0.586823     10.376791
  H     -12.057993     -0.596475      9.993760
  H     -11.644976     -2.078832      8.009973
  H     -11.052544     -2.846091      9.491115
  H      -8.719865     -2.074613      8.962949
  H      -9.318145     -1.308948      7.468884
  H      -9.143825     -5.405058      6.356881
  H      -7.104284     -6.481233      5.772067
  H      -6.250648     -4.954469      6.033088
  H      -7.910468     -7.150169      3.554943
  H      -9.097472     -5.922007      3.924553
  H      -9.047037     -6.535873      1.462711
  H      -7.412022     -5.890211      1.364937
  H      -8.374306     -3.858353      0.884228
  H      -9.978255     -4.395008      1.374893
  H      -9.604787     -3.795391      3.685025
  H      -8.958198     -2.457088      2.748200
  H      -7.398465     -3.042844      4.513616
  H      -6.667892     -3.371328      2.936854
  H      -2.973800      4.689689      7.740799
  H      -1.307647      4.246384      7.316225
  H      -1.954741      3.840202      8.920872
  H      -3.628326      2.267948      7.833448
  H      -2.963876      2.665205      6.242569
  H      -1.415670      1.314675      8.530303
  H      -0.730307      1.736604      6.943447
  H      -4.402052     -2.935480      6.194174
  H      -0.199980     -2.741165      5.835974
  H      -1.335827     -2.990029      4.510353
  H      -2.836470     -3.717964      7.817599
  H      -2.152268     -5.330056      7.998026
  H      -0.860625     -2.639738      8.588934
  H      -0.924005     -4.104108      9.562666
  H       1.302635     -4.270474      8.886273
  H       1.055392     -3.309012      7.435984
  H       0.154102     -6.218953      7.803299
  H       1.573436     -5.715926      6.888059
  H      -0.561941     -6.215480      5.552341
  H       0.286834     -4.743431      5.131593
  N      -4.875751     -2.832782      5.290786
  H      -5.874544     -2.876529      5.557953
  H      -4.696362     -1.876284      4.955428
  H      -2.923045     -1.628235      5.892759
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.340371968997
  N      -3.210387     -3.684321      2.269807
  C      -2.374359     -4.607875      1.482458
  C      -1.964636     -5.805583      2.316305
  N      -3.111721     -6.286039      3.126507
  C      -4.187155     -6.921428      2.336236
  C      -5.469675     -6.858186      3.139007
  N      -5.690093     -5.480381      3.619149
  Mo     -4.004338     -4.438895      3.935789
  N      -2.728278     -4.934915      5.396258
  C      -2.929975     -6.382588      5.588488
  C      -2.666339     -7.137240      4.274696
  H      -3.963061     -6.585797      5.921116
  H      -2.281122     -6.781971      6.383539
  H      -3.206423     -8.093978      4.254667
  H      -1.596678     -7.356481      4.148114
  H      -6.275681     -7.189300      2.474410
  H      -5.438085     -7.582926      3.974582
  H      -4.312267     -6.345824      1.411184
  H      -3.921197     -7.957695      2.069069
  H      -1.450085     -4.116829      1.140367
  H      -2.911803     -4.928592      0.569002
  H      -1.190823     -5.506842      3.033158
  H      -1.559078     -6.614016      1.684058
  C       0.553809      1.246569      1.932960
  C      -0.556946      2.207067      2.349102
  C      -1.164451      1.879190      3.704566
  O      -1.708559      0.529013      3.739527
  C      -2.958581      0.373557      3.225455
  O      -3.678080      1.265129      2.807784
  N      -3.304574     -0.958536      3.283049
  C      -4.316300     -1.484316      2.381647
  C      -3.757611     -2.561141      1.436206
  C      -4.926239     -3.057779      0.523617
  C      -4.863719     -2.530989     -0.914264
  C      -4.539518     -1.036581     -0.933982
  C      -3.167929     -0.747415     -0.275031
  C      -2.652511     -1.932812      0.558707
  C     -11.155538     -0.737535      9.567311
  C     -10.959297     -2.055585      8.815161
  C      -9.566173     -2.145780      8.223885
  O      -9.462544     -3.419638      7.529765
  C      -8.286583     -3.652318      6.908022
  O      -7.326258     -2.876702      6.917528
  N      -8.303433     -4.854338      6.268225
  C      -7.135488     -5.385233      5.593320
  C      -7.090798     -5.157559      4.055237
  C      -8.156620     -6.069509      3.411721
  C      -8.386944     -5.760522      1.931006
  C      -8.944041     -4.327905      1.736301
  C      -8.806204     -3.497325      3.015968
  C      -7.434603     -3.685510      3.665714
  C      -2.320590      3.902314      7.985218
  C      -2.817246      2.562873      7.440129
  C      -1.739622      1.500816      7.525896
  O      -2.275491      0.272105      6.970354
  C      -1.362000     -0.700695      6.697665
  O      -0.160725     -0.623374      6.917690
  N      -2.008361     -1.786051      6.157058
  C      -1.270174     -2.900817      5.604058
  C      -1.584902     -4.326154      6.138419
  C      -1.908611     -4.284369      7.644507
  C      -0.780393     -3.693731      8.517771
  C       0.631510     -4.064826      8.016864
  C       0.590138     -5.330578      7.163503
  C      -0.273999     -5.152689      5.903594
  H       1.368042      1.236786      2.671141
  H       0.979613      1.536778      0.962382
  H       0.175746      0.218020      1.840669
  H      -1.358223      2.227196      1.591311
  H      -0.166042      3.237936      2.414739
  H      -1.959174      2.590030      3.970162
  H      -0.397940      1.868330      4.494658
  H      -2.517496     -1.587776      3.446455
  H      -4.723920     -0.645567      1.802956
  H      -5.163227     -1.913878      2.939410
  H      -4.945542     -4.155563      0.524091
  H      -5.878791     -2.743271      0.980947
  H      -5.823174     -2.725695     -1.416734
  H      -4.100250     -3.083059     -1.485348
  H      -4.554387     -0.656512     -1.965688
  H      -5.339392     -0.495632     -0.399011
  H      -3.231847      0.155563      0.347653
  H      -2.415928     -0.531695     -1.046184
  H      -2.264302     -2.697186     -0.127345
  H      -1.804042     -1.618869      1.185185
  H     -11.016449      0.127438      8.902920
  H     -10.441500     -0.640566     10.399483
  H     -12.167309     -0.673349      9.986707
  H     -11.701239     -2.143074      8.006106
  H     -11.120229     -2.908643      9.490874
  H      -8.787366     -2.103647      9.000534
  H      -9.376155     -1.334383      7.502312
  H      -9.138544     -5.423353      6.369479
  H      -7.084704     -6.467496      5.788583
  H      -6.248576     -4.931963      6.052920
  H      -7.917074     -7.129931      3.579487
  H      -9.096410     -5.896861      3.961796
  H      -9.069596     -6.505945      1.499054
  H      -7.434084     -5.862699      1.386626
  H      -8.400837     -3.827135      0.919400
  H     -10.000067     -4.362041      1.430448
  H      -9.595164     -3.767634      3.735037
  H      -8.954596     -2.430027      2.793194
  H      -7.375809     -3.024537      4.537043
  H      -6.665440     -3.356509      2.953077
  H      -3.107648      4.665872      7.926535
  H      -1.454874      4.268546      7.413398
  H      -2.013688      3.817506      9.039021
  H      -3.702387      2.226724      8.001290
  H      -3.128524      2.671574      6.389525
  H      -1.438635      1.314541      8.569348
  H      -0.839295      1.785707      6.960704
  H      -4.340322     -2.916442      6.171454
  H      -0.222984     -2.675064      5.836758
  H      -1.345535     -2.930004      4.498683
  H      -2.836672     -3.715270      7.795915
  H      -2.123425     -5.312632      7.968721
  H      -0.874974     -2.599702      8.570658
  H      -0.921456     -4.066203      9.544453
  H       1.312153     -4.203356      8.870066
  H       1.052864     -3.235080      7.425555
  H       0.188859     -6.161724      7.767792
  H       1.605138     -5.631711      6.864522
  H      -0.508611     -6.146336      5.509724
  H       0.310734     -4.651779      5.116155
  N      -4.836980     -2.817091      5.279856
  H      -5.829695     -2.857674      5.569954
  H      -4.664086     -1.862327      4.934431
  H      -2.956441     -1.589789      5.865016
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.340760743376
  N      -3.192868     -3.690780      2.279787
  C      -2.343194     -4.613981      1.507939
  C      -1.941454     -5.808508      2.350539
  N      -3.099282     -6.288876      3.144495
  C      -4.166024     -6.922940      2.340449
  C      -5.458723     -6.860019      3.127732
  N      -5.683320     -5.482949      3.608014
  Mo     -4.001264     -4.441309      3.941154
  N      -2.740534     -4.940096      5.414794
  C      -2.950231     -6.385735      5.607027
  C      -2.669804     -7.140651      4.297957
  H      -3.987945     -6.586065      5.926547
  H      -2.312550     -6.785872      6.410637
  H      -3.209877     -8.096597      4.270513
  H      -1.599396     -7.359977      4.186210
  H      -6.257834     -7.189494      2.453070
  H      -5.437509     -7.586443      3.962581
  H      -4.279772     -6.345958      1.414135
  H      -3.897566     -7.959398      2.075677
  H      -1.416349     -4.120573      1.175484
  H      -2.868156     -4.939999      0.589397
  H      -1.177732     -5.506304      3.077929
  H      -1.525986     -6.618111      1.726000
  C       0.410401      1.417268      1.927337
  C      -0.750164      2.329014      2.317454
  C      -1.362206      1.987264      3.666533
  O      -1.845250      0.614715      3.706771
  C      -3.080286      0.401934      3.182087
  O      -3.829987      1.260662      2.746653
  N      -3.375762     -0.944063      3.250269
  C      -4.358732     -1.520150      2.346739
  C      -3.752317     -2.591002      1.424026
  C      -4.889509     -3.131906      0.498948
  C      -4.816816     -2.620518     -0.944372
  C      -4.534820     -1.117604     -0.977946
  C      -3.183773     -0.782234     -0.300603
  C      -2.650710     -1.942985      0.556352
  C     -11.065794     -0.687644      9.557247
  C     -10.897608     -2.005142      8.799213
  C      -9.505816     -2.124755      8.212354
  O      -9.428468     -3.398007      7.511533
  C      -8.256703     -3.653635      6.890502
  O      -7.280099     -2.897691      6.904443
  N      -8.298936     -4.850723      6.245316
  C      -7.141163     -5.399838      5.569449
  C      -7.085455     -5.157291      4.033920
  C      -8.152183     -6.054044      3.370181
  C      -8.370142     -5.723345      1.892186
  C      -8.917358     -4.285130      1.713094
  C      -8.780168     -3.470672      3.003665
  C      -7.413481     -3.677963      3.658257
  C      -2.196483      3.890167      8.021530
  C      -2.715503      2.555275      7.487067
  C      -1.648379      1.481748      7.560582
  O      -2.206798      0.259661      7.013403
  C      -1.311600     -0.729827      6.745037
  O      -0.110573     -0.676112      6.971801
  N      -1.975795     -1.798229      6.195253
  C      -1.256641     -2.923994      5.641976
  C      -1.597998     -4.345580      6.168115
  C      -1.933890     -4.311688      7.672730
  C      -0.803812     -3.755650      8.564107
  C       0.605033     -4.149456      8.073286
  C       0.548484     -5.402081      7.202107
  C      -0.299250     -5.191551      5.935609
  H       1.214220      1.453304      2.676991
  H       0.836633      1.716480      0.960137
  H       0.081678      0.371344      1.840784
  H      -1.539781      2.303489      1.549313
  H      -0.408713      3.376716      2.377135
  H      -2.192098      2.663154      3.913188
  H      -0.608653      2.019183      4.466841
  H      -2.566947     -1.539794      3.425470
  H      -4.789218     -0.705594      1.751372
  H      -5.196261     -1.971188      2.902511
  H      -4.877279     -4.231005      0.513799
  H      -5.858374     -2.838756      0.935666
  H      -5.761569     -2.848301     -1.460257
  H      -4.028314     -3.157893     -1.496033
  H      -4.542907     -0.750394     -2.014192
  H      -5.357692     -0.593126     -0.463186
  H      -3.283309      0.126893      0.308985
  H      -2.424616     -0.555415     -1.061985
  H      -2.230914     -2.704581     -0.113647
  H      -1.821147     -1.598313      1.192296
  H     -10.905125      0.177412      8.897318
  H     -10.352040     -0.611160     10.391260
  H     -12.077476     -0.603846      9.974823
  H     -11.638449     -2.072228      7.986956
  H     -11.080053     -2.857837      9.471107
  H      -8.730128     -2.104298      8.992543
  H      -9.294324     -1.314966      7.497070
  H      -9.145970     -5.401025      6.340961
  H      -7.110920     -6.484767      5.755230
  H      -6.247776     -4.967375      6.036731
  H      -7.920208     -7.117709      3.524689
  H      -9.094785     -5.883460      3.915408
  H      -9.054026     -6.458620      1.444937
  H      -7.414336     -5.823453      1.353178
  H      -8.367538     -3.778126      0.904930
  H      -9.971855     -4.309016      1.402004
  H      -9.575120     -3.743113      3.715370
  H      -8.918808     -2.399540      2.792724
  H      -7.352361     -3.026584      4.537126
  H      -6.637713     -3.348839      2.952607
  H      -2.976025      4.662159      7.971760
  H      -1.334811      4.244932      7.436685
  H      -1.875850      3.804999      9.070845
  H      -3.596905      2.230681      8.061774
  H      -3.040464      2.664229      6.440176
  H      -1.335234      1.293582      8.599819
  H      -0.753401      1.755087      6.982284
  H      -4.332041     -2.883149      6.155911
  H      -0.206183     -2.718518      5.877789
  H      -1.329908     -2.948287      4.537348
  H      -2.852462     -3.725307      7.822686
  H      -2.172299     -5.339922      7.983489
  H      -0.876558     -2.661701      8.629663
  H      -0.963115     -4.137656      9.584144
  H       1.272337     -4.313137      8.931615
  H       1.049121     -3.321063      7.498782
  H       0.125072     -6.233290      7.791242
  H       1.560570     -5.719121      6.909077
  H      -0.548320     -6.176308      5.525374
  H       0.302646     -4.691039      5.159714
  N      -4.849260     -2.815079      5.272454
  H      -5.835443     -2.872079      5.579953
  H      -4.709325     -1.864385      4.903738
  H      -2.911357     -1.575359      5.884505
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.341127042011
  N      -3.194719     -3.689232      2.279011
  C      -2.347788     -4.606887      1.500340
  C      -1.940415     -5.804484      2.338002
  N      -3.094353     -6.289906      3.133881
  C      -4.163734     -6.924472      2.331812
  C      -5.454464     -6.867601      3.124457
  N      -5.679427     -5.491918      3.606512
  Mo     -3.999136     -4.447116      3.938854
  N      -2.735393     -4.951983      5.406610
  C      -2.944345     -6.397724      5.594444
  C      -2.660104     -7.145344      4.283096
  H      -3.981845     -6.600840      5.911464
  H      -2.307404     -6.800426      6.396956
  H      -3.195179     -8.103552      4.250661
  H      -1.589724     -7.358478      4.171548
  H      -6.258467     -7.198643      2.452091
  H      -5.427729     -7.595855      3.959815
  H      -4.282960     -6.344415      1.406608
  H      -3.893967     -7.960181      2.063632
  H      -1.422884     -4.109448      1.166624
  H      -2.875673     -4.929561      0.583190
  H      -1.173798     -5.502513      3.064410
  H      -1.525600     -6.612256      1.710056
  C       0.408393      1.470158      1.935477
  C      -0.758147      2.356853      2.369643
  C      -1.336024      1.983167      3.724384
  O      -1.803394      0.605262      3.746937
  C      -3.045060      0.396427      3.243846
  O      -3.802019      1.263510      2.833597
  N      -3.338437     -0.955023      3.284573
  C      -4.337132     -1.514828      2.385592
  C      -3.750609     -2.576688      1.440105
  C      -4.901417     -3.097348      0.522582
  C      -4.838447     -2.569842     -0.916175
  C      -4.544511     -1.069004     -0.936220
  C      -3.183995     -0.752495     -0.270589
  C      -2.653146     -1.927901      0.567011
  C     -11.004339     -0.647231      9.552908
  C     -10.847271     -1.970245      8.805384
  C      -9.462634     -2.098785      8.206632
  O      -9.394289     -3.379235      7.515169
  C      -8.229148     -3.642114      6.884836
  O      -7.251708     -2.885428      6.882431
  N      -8.278551     -4.844391      6.254427
  C      -7.126377     -5.397747      5.574318
  C      -7.080731     -5.169432      4.035171
  C      -8.142065     -6.080398      3.380602
  C      -8.366694     -5.763303      1.901126
  C      -8.929492     -4.333196      1.713389
  C      -8.792499     -3.505855      2.996737
  C      -7.420037     -3.696596      3.645104
  C      -2.251131      3.879149      7.931283
  C      -2.751016      2.552327      7.362248
  C      -1.701169      1.467638      7.494602
  O      -2.239995      0.254945      6.908773
  C      -1.342630     -0.744475      6.700581
  O      -0.160595     -0.704055      7.009459
  N      -1.983818     -1.811129      6.123896
  C      -1.243361     -2.947661      5.626081
  C      -1.599920     -4.359470      6.167653
  C      -1.957116     -4.313185      7.668460
  C      -0.835428     -3.774323      8.576720
  C       0.574844     -4.188397      8.108316
  C       0.517431     -5.440015      7.235939
  C      -0.306129     -5.218957      5.955110
  H       1.229863      1.504913      2.668174
  H       0.808350      1.792987      0.964619
  H       0.094360      0.421076      1.835647
  H      -1.563511      2.332430      1.620778
  H      -0.431367      3.406441      2.440113
  H      -2.168043      2.643750      4.002254
  H      -0.566458      2.009878      4.506258
  H      -2.527034     -1.553047      3.431802
  H      -4.772715     -0.691420      1.808400
  H      -5.168464     -1.969344      2.948336
  H      -4.899315     -4.198454      0.526841
  H      -5.863331     -2.799374      0.971622
  H      -5.790823     -2.783717     -1.424596
  H      -4.059749     -3.107797     -1.482811
  H      -4.560607     -0.689301     -1.967258
  H      -5.356245     -0.544464     -0.406822
  H      -3.269377      0.151919      0.349956
  H      -2.429277     -0.523957     -1.038658
  H      -2.248651     -2.685501     -0.116922
  H      -1.811773     -1.598416      1.197113
  H     -10.848371      0.211793      8.882876
  H     -10.281668     -0.564888     10.378138
  H     -12.012155     -0.559399      9.981097
  H     -11.595621     -2.043581      8.000464
  H     -11.025141     -2.816589      9.488069
  H      -8.680823     -2.073284      8.980566
  H      -9.255305     -1.296204      7.483966
  H      -9.124576     -5.392957      6.362354
  H      -7.090784     -6.480999      5.770589
  H      -6.230601     -4.957679      6.031878
  H      -7.899661     -7.139453      3.540765
  H      -9.084464     -5.915910      3.926610
  H      -9.043953     -6.508738      1.460336
  H      -7.411420     -5.856867      1.361072
  H      -8.389990     -3.828018      0.897292
  H      -9.985564     -4.371263      1.408874
  H      -9.581615     -3.778424      3.715604
  H      -8.940767     -2.437706      2.776738
  H      -7.355499     -3.034429      4.515823
  H      -6.651365     -3.372120      2.929088
  H      -3.018396      4.659263      7.838752
  H      -1.352769      4.227265      7.399769
  H      -1.994524      3.786555      8.996859
  H      -3.668581      2.234563      7.883210
  H      -3.012464      2.668700      6.297996
  H      -1.452011      1.271162      8.549378
  H      -0.771124      1.734045      6.971738
  H      -4.277225     -2.850405      6.137421
  H      -0.201026     -2.736664      5.891242
  H      -1.281379     -2.996112      4.521726
  H      -2.869800     -3.711687      7.803699
  H      -2.215324     -5.338344      7.978687
  H      -0.893821     -2.680667      8.641318
  H      -1.016468     -4.153727      9.593375
  H       1.225262     -4.360502      8.977502
  H       1.038064     -3.366214      7.541224
  H       0.073320     -6.265827      7.817947
  H       1.530213     -5.770672      6.959212
  H      -0.559246     -6.201851      5.538332
  H       0.314475     -4.724328      5.188713
  N      -4.838074     -2.819994      5.278081
  H      -5.808371     -2.897436      5.630068
  H      -4.747146     -1.875431      4.881741
  H      -2.888515     -1.576941      5.738042
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.341695712118
  N      -3.183552     -3.686974      2.272148
  C      -2.332643     -4.605380      1.498419
  C      -1.934582     -5.805332      2.336556
  N      -3.096538     -6.290069      3.120732
  C      -4.161618     -6.916744      2.306717
  C      -5.458750     -6.858260      3.088737
  N      -5.680830     -5.485485      3.580653
  Mo     -4.001177     -4.447245      3.926226
  N      -2.750661     -4.960161      5.399548
  C      -2.966801     -6.406072      5.582180
  C      -2.674089     -7.150454      4.270540
  H      -4.007939     -6.606577      5.889454
  H      -2.338575     -6.813785      6.388916
  H      -3.211139     -8.107072      4.230761
  H      -1.603410     -7.365400      4.166756
  H      -6.258865     -7.179613      2.407780
  H      -5.442135     -7.593023      3.918175
  H      -4.270503     -6.332290      1.383410
  H      -3.894003     -7.952242      2.035854
  H      -1.403986     -4.109766      1.172094
  H      -2.854440     -4.925492      0.576696
  H      -1.174064     -5.507182      3.070784
  H      -1.515942     -6.612044      1.709799
  C       0.455543      1.500208      1.898211
  C      -0.713945      2.379438      2.338325
  C      -1.290999      1.994365      3.690192
  O      -1.753923      0.614738      3.703280
  C      -2.999777      0.408078      3.207941
  O      -3.759640      1.276433      2.807402
  N      -3.295392     -0.942573      3.252638
  C      -4.304286     -1.498628      2.361966
  C      -3.730675     -2.574834      1.425994
  C      -4.887089     -3.089924      0.512351
  C      -4.821889     -2.570668     -0.929029
  C      -4.512313     -1.073087     -0.957563
  C      -3.147381     -0.767732     -0.295852
  C      -2.627676     -1.943650      0.548231
  C     -10.891717     -0.738331      9.700491
  C     -10.762411     -2.038388      8.908276
  C      -9.379970     -2.177577      8.306601
  O      -9.340666     -3.433402      7.569410
  C      -8.183530     -3.698243      6.925980
  O      -7.188892     -2.963526      6.948673
  N      -8.259113     -4.877506      6.255587
  C      -7.119090     -5.427607      5.553336
  C      -7.077275     -5.160622      4.020175
  C      -8.150409     -6.043830      3.347674
  C      -8.377473     -5.685766      1.878038
  C      -8.931242     -4.247191      1.731908
  C      -8.776214     -3.453529      3.034799
  C      -7.400824     -3.675368      3.666634
  C      -2.330344      3.891232      7.826985
  C      -2.814757      2.568440      7.234753
  C      -1.787323      1.471620      7.428990
  O      -2.304896      0.263057      6.814545
  C      -1.414746     -0.757176      6.695462
  O      -0.265534     -0.738082      7.111978
  N      -2.021004     -1.814319      6.062551
  C      -1.251579     -2.962047      5.636353
  C      -1.635527     -4.363533      6.186047
  C      -2.042735     -4.292988      7.673067
  C      -0.948482     -3.753801      8.613557
  C       0.472195     -4.192618      8.202268
  C       0.431373     -5.452205      7.340643
  C      -0.337245     -5.229489      6.027217
  H       1.275988      1.531334      2.631849
  H       0.855597      1.832932      0.930874
  H       0.144859      0.451011      1.788952
  H      -1.519128      2.357902      1.588780
  H      -0.390804      3.429941      2.416641
  H      -2.125906      2.649845      3.970956
  H      -0.522601      2.019767      4.473487
  H      -2.483120     -1.542830      3.387615
  H      -4.732578     -0.675459      1.778532
  H      -5.138828     -1.940071      2.929539
  H      -4.894575     -4.190721      0.521756
  H      -5.845500     -2.780872      0.961130
  H      -5.777628     -2.777325     -1.433991
  H      -4.050307     -3.119705     -1.494610
  H      -4.526380     -0.699092     -1.990806
  H      -5.317358     -0.536905     -0.429344
  H      -3.222209      0.141189      0.319324
  H      -2.391827     -0.551925     -1.066121
  H      -2.231310     -2.710005     -0.130615
  H      -1.782947     -1.618487      1.175696
  H     -10.715901      0.139413      9.060553
  H     -10.168860     -0.700063     10.528813
  H     -11.898085     -0.642727     10.130170
  H     -11.510797     -2.067334      8.100507
  H     -10.960299     -2.903553      9.560978
  H      -8.599008     -2.198710      9.081459
  H      -9.152653     -1.354337      7.613920
  H      -9.114545     -5.413895      6.349442
  H      -7.096804     -6.516026      5.720450
  H      -6.215041     -5.012191      6.017208
  H      -7.918020     -7.109202      3.479582
  H      -9.089130     -5.883732      3.901734
  H      -9.061399     -6.414189      1.419497
  H      -7.424426     -5.771464      1.332470
  H      -8.395653     -3.725457      0.923658
  H      -9.990283     -4.269983      1.436697
  H      -9.562192     -3.736042      3.753032
  H      -8.915091     -2.378763      2.842765
  H      -7.317329     -3.033426      4.550555
  H      -6.635120     -3.346095      2.950106
  H      -3.080676      4.680932      7.688158
  H      -1.398565      4.224917      7.346269
  H      -2.135818      3.800071      8.905822
  H      -3.763846      2.264311      7.704660
  H      -3.015221      2.684629      6.157400
  H      -1.600901      1.275177      8.496406
  H      -0.825642      1.725976      6.959874
  H      -4.269470     -2.855583      6.127688
  H      -0.226210     -2.746834      5.958866
  H      -1.226256     -3.031777      4.533218
  H      -2.953335     -3.680621      7.767672
  H      -2.322428     -5.311066      7.987116
  H      -0.993382     -2.658438      8.658774
  H      -1.171762     -4.114292      9.628701
  H       1.088529     -4.363131      9.096190
  H       0.965994     -3.382497      7.643343
  H      -0.047264     -6.266956      7.910834
  H       1.449691     -5.798798      7.106653
  H      -0.576474     -6.210388      5.599350
  H       0.317564     -4.737610      5.288339
  N      -4.840099     -2.826768      5.275196
  H      -5.808577     -2.910587      5.634746
  H      -4.758586     -1.880606      4.883462
  H      -2.862313     -1.551031      5.564272
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.342354546709
  N      -3.185153     -3.684898      2.260409
  C      -2.338547     -4.603639      1.480614
  C      -1.936754     -5.804598      2.313576
  N      -3.095285     -6.291410      3.101742
  C      -4.164487     -6.914796      2.291296
  C      -5.458052     -6.856782      3.079115
  N      -5.675384     -5.486209      3.578589
  Mo     -3.994884     -4.450286      3.919623
  N      -2.739127     -4.967865      5.383092
  C      -2.954831     -6.415065      5.561979
  C      -2.666093     -7.154877      4.247002
  H      -3.995250     -6.616991      5.871654
  H      -2.324260     -6.825924      6.365258
  H      -3.201489     -8.113788      4.206943
  H      -1.593527     -7.366282      4.137997
  H      -6.261011     -7.171875      2.399477
  H      -5.440062     -7.595466      3.904476
  H      -4.276171     -6.328404      1.370200
  H      -3.899740     -7.949640      2.016375
  H      -1.411211     -4.109546      1.149529
  H      -2.865480     -4.922433      0.560752
  H      -1.174041     -5.508990      3.045429
  H      -1.520328     -6.608709      1.682296
  C       0.493238      1.520367      1.856173
  C      -0.668691      2.393865      2.324391
  C      -1.240101      1.978429      3.670584
  O      -1.706328      0.599345      3.654760
  C      -2.962636      0.404907      3.174518
  O      -3.728628      1.278220      2.801950
  N      -3.260395     -0.943067      3.216628
  C      -4.288001     -1.485485      2.340070
  C      -3.733597     -2.574347      1.410315
  C      -4.902205     -3.084189      0.507520
  C      -4.847928     -2.568734     -0.935345
  C      -4.525356     -1.074078     -0.969802
  C      -3.150213     -0.779769     -0.322281
  C      -2.632603     -1.957367      0.520638
  C     -10.864908     -0.715028      9.706403
  C     -10.736486     -2.019126      8.919116
  C      -9.353980     -2.160785      8.315765
  O      -9.317472     -3.417713      7.582416
  C      -8.162788     -3.684737      6.936330
  O      -7.169173     -2.949576      6.951589
  N      -8.240162     -4.866842      6.267714
  C      -7.102811     -5.419068      5.561068
  C      -7.069397     -5.160904      4.026526
  C      -8.144862     -6.050358      3.367586
  C      -8.377543     -5.702862      1.896825
  C      -8.939099     -4.267412      1.745538
  C      -8.777877     -3.465124      3.042311
  C      -7.397584     -3.678889      3.665443
  C      -2.387185      3.882988      7.863473
  C      -2.875802      2.559308      7.275750
  C      -1.835381      1.469875      7.440946
  O      -2.352889      0.258798      6.829519
  C      -1.468864     -0.771338      6.746621
  O      -0.339796     -0.764851      7.216022
  N      -2.049460     -1.814390      6.061115
  C      -1.255046     -2.954885      5.652120
  C      -1.637825     -4.363981      6.184735
  C      -2.067625     -4.303143      7.664538
  C      -0.991032     -3.763331      8.626395
  C       0.437068     -4.198728      8.236901
  C       0.413376     -5.452141      7.365131
  C      -0.326303     -5.213358      6.039669
  H       1.316407      1.527510      2.586161
  H       0.890491      1.877270      0.895901
  H       0.176147      0.476103      1.720525
  H      -1.478770      2.394819      1.577805
  H      -0.340161      3.441888      2.426959
  H      -2.072965      2.629250      3.968627
  H      -0.468704      1.984944      4.454102
  H      -2.445241     -1.547871      3.322795
  H      -4.709668     -0.659120      1.754921
  H      -5.123635     -1.913287      2.914900
  H      -4.916082     -4.183291      0.518307
  H      -5.854219     -2.768409      0.964902
  H      -5.810678     -2.768451     -1.430016
  H      -4.087298     -3.125020     -1.507381
  H      -4.546782     -0.702615     -2.004149
  H      -5.320703     -0.529379     -0.434062
  H      -3.209729      0.130994      0.291256
  H      -2.401224     -0.573377     -1.100569
  H      -2.248496     -2.730004     -0.158332
  H      -1.780243     -1.636585      1.139507
  H     -10.690079      0.159786      9.062677
  H     -10.141120     -0.672999     10.534193
  H     -11.870104     -0.616498     10.136481
  H     -11.485795     -2.050709      8.112577
  H     -10.934163     -2.881414      9.574589
  H      -8.571120     -2.181421      9.089128
  H      -9.126515     -1.338607      7.619532
  H      -9.095573     -5.404251      6.366484
  H      -7.078463     -6.506360      5.733494
  H      -6.196431     -4.999934      6.016484
  H      -7.910357     -7.114845      3.506971
  H      -9.081653     -5.886803      3.924837
  H      -9.059339     -6.437046      1.444496
  H      -7.424846     -5.787692      1.349568
  H      -8.412479     -3.747729      0.929552
  H     -10.000764     -4.297401      1.459341
  H      -9.557439     -3.746361      3.767707
  H      -8.921963     -2.392254      2.844786
  H      -7.306149     -3.030825      4.543166
  H      -6.638221     -3.354077      2.940096
  H      -3.145791      4.668192      7.745086
  H      -1.468585      4.224794      7.363413
  H      -2.167596      3.788323      8.937488
  H      -3.810764      2.246092      7.766055
  H      -3.102761      2.680705      6.205114
  H      -1.624458      1.269730      8.503103
  H      -0.885160      1.735398      6.952475
  H      -4.219930     -2.869724      6.130688
  H      -0.240876     -2.735847      6.007645
  H      -1.200688     -3.015156      4.549338
  H      -2.981621     -3.696143      7.745624
  H      -2.348704     -5.322939      7.967088
  H      -1.035242     -2.666696      8.672639
  H      -1.232298     -4.126178      9.637263
  H       1.040319     -4.373979      9.139609
  H       0.938625     -3.383142      7.690084
  H      -0.076967     -6.272930      7.915930
  H       1.436212     -5.795478      7.148861
  H      -0.543447     -6.185922      5.584455
  H       0.341085     -4.698732      5.329613
  N      -4.818619     -2.845854      5.298290
  H      -5.775769     -2.949071      5.686913
  H      -4.762895     -1.894739      4.917728
  H      -2.831791     -1.516176      5.487340
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.343087037579
  N      -3.170594     -3.697469      2.234551
  C      -2.329757     -4.628013      1.461986
  C      -1.934538     -5.823187      2.305881
  N      -3.096262     -6.297590      3.096562
  C      -4.167153     -6.920053      2.288072
  C      -5.462448     -6.848779      3.071323
  N      -5.671546     -5.475249      3.566034
  Mo     -3.987870     -4.445288      3.900167
  N      -2.741286     -4.958877      5.369752
  C      -2.963685     -6.403937      5.557794
  C      -2.672896     -7.153690      4.249017
  H      -4.006363     -6.599474      5.864794
  H      -2.337869     -6.812109      6.366307
  H      -3.210400     -8.111232      4.214158
  H      -1.600433     -7.367891      4.144919
  H      -6.265091     -7.160005      2.391037
  H      -5.451953     -7.584297      3.898704
  H      -4.272142     -6.339580      1.363156
  H      -3.908304     -7.958235      2.020653
  H      -1.399460     -4.143104      1.126185
  H      -2.858765     -4.952539      0.544839
  H      -1.171905     -5.524958      3.036346
  H      -1.520878     -6.634512      1.682118
  C       0.538431      1.516954      1.820484
  C      -0.615340      2.379538      2.325727
  C      -1.169107      1.931481      3.668703
  O      -1.639213      0.553988      3.625819
  C      -2.906425      0.373951      3.168499
  O      -3.675498      1.255339      2.823802
  N      -3.206184     -0.973776      3.187823
  C      -4.249747     -1.495286      2.316412
  C      -3.712115     -2.587068      1.380589
  C      -4.890210     -3.088173      0.485512
  C      -4.843760     -2.570304     -0.956873
  C      -4.509897     -1.077973     -0.991481
  C      -3.126905     -0.796280     -0.354968
  C      -2.612363     -1.979181      0.482410
  C     -10.795195     -0.780430      9.816677
  C     -10.685646     -2.065520      8.995266
  C      -9.305245     -2.211226      8.387824
  O      -9.286412     -3.448829      7.621530
  C      -8.135692     -3.715211      6.968883
  O      -7.132722     -2.992723      7.002827
  N      -8.227608     -4.878948      6.270782
  C      -7.096372     -5.429111      5.552425
  C      -7.060733     -5.141567      4.023333
  C      -8.147658     -6.006596      3.351268
  C      -8.379141     -5.627402      1.887965
  C      -8.927900     -4.183840      1.767492
  C      -8.752134     -3.407579      3.078379
  C      -7.371774     -3.648911      3.691165
  C      -2.510140      3.899531      7.815723
  C      -2.981072      2.573297      7.218252
  C      -1.934052      1.491949      7.395162
  O      -2.430209      0.276660      6.772603
  C      -1.546916     -0.757258      6.743356
  O      -0.450595     -0.755461      7.285169
  N      -2.090959     -1.802002      6.026164
  C      -1.266616     -2.939313      5.659824
  C      -1.656547     -4.349234      6.188001
  C      -2.114079     -4.289485      7.659431
  C      -1.054195     -3.761215      8.646043
  C       0.377763     -4.209020      8.285797
  C       0.362325     -5.456641      7.406279
  C      -0.342012     -5.198346      6.066122
  H       1.371078      1.505113      2.538932
  H       0.923582      1.897735      0.864677
  H       0.217911      0.476709      1.662737
  H      -1.435797      2.399835      1.590303
  H      -0.283878      3.424905      2.449747
  H      -1.996539      2.576332      3.993137
  H      -0.387795      1.917591      4.443108
  H      -2.389637     -1.582402      3.260501
  H      -4.666366     -0.660671      1.739034
  H      -5.086114     -1.917572      2.895125
  H      -4.909636     -4.186933      0.494273
  H      -5.836895     -2.767809      0.950814
  H      -5.811622     -2.761859     -1.444160
  H      -4.092260     -3.131289     -1.535926
  H      -4.536968     -0.704745     -2.025213
  H      -5.296469     -0.527506     -0.448095
  H      -3.173012      0.114300      0.259668
  H      -2.383328     -0.595586     -1.138847
  H      -2.240586     -2.754311     -0.199974
  H      -1.752419     -1.665770      1.093820
  H     -10.608711      0.108356      9.196188
  H     -10.070144     -0.770352     10.644389
  H     -11.798453     -0.678770     10.250147
  H     -11.435650     -2.065282      8.188664
  H     -10.895294     -2.941735      9.627841
  H      -8.522826     -2.264063      9.159885
  H      -9.065741     -1.374210      7.713838
  H      -9.090321     -5.406849      6.355561
  H      -7.084799     -6.519927      5.702264
  H      -6.185159     -5.030512      6.015764
  H      -7.924387     -7.076485      3.470075
  H      -9.081520     -5.843077      3.913925
  H      -9.067884     -6.345727      1.421034
  H      -7.427553     -5.709722      1.338330
  H      -8.401517     -3.653617      0.958454
  H      -9.991328     -4.198679      1.487344
  H      -9.531512     -3.693844      3.801707
  H      -8.885403     -2.329711      2.901828
  H      -7.266649     -3.018440      4.580213
  H      -6.611415     -3.320334      2.968200
  H      -3.273001      4.679284      7.688798
  H      -1.587571      4.249083      7.328678
  H      -2.303996      3.804273      8.892497
  H      -3.919666      2.251920      7.695780
  H      -3.195497      2.696974      6.145360
  H      -1.735614      1.291730      8.459333
  H      -0.979629      1.767028      6.919930
  H      -4.179584     -2.829545      6.089042
  H      -0.267630     -2.711841      6.051300
  H      -1.175879     -3.005795      4.560298
  H      -3.025941     -3.677630      7.723607
  H      -2.408103     -5.308590      7.951434
  H      -1.087331     -2.664444      8.692865
  H      -1.320587     -4.124197      9.650605
  H       0.959753     -4.394449      9.200222
  H       0.898690     -3.395801      7.753510
  H      -0.149108     -6.276639      7.938970
  H       1.386765     -5.808161      7.211704
  H      -0.548872     -6.162387      5.588620
  H       0.345567     -4.674380      5.383123
  N      -4.800885     -2.830415      5.273242
  H      -5.747621     -2.942950      5.685520
  H      -4.769730     -1.882951      4.884136
  H      -2.807415     -1.487431      5.376825
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.343841547492
  N      -3.156090     -3.695312      2.221720
  C      -2.320807     -4.630644      1.450175
  C      -1.928378     -5.824245      2.298238
  N      -3.091936     -6.293696      3.088647
  C      -4.162860     -6.914906      2.278947
  C      -5.459602     -6.840905      3.059430
  N      -5.666030     -5.467035      3.552615
  Mo     -3.982983     -4.437496      3.887713
  N      -2.746524     -4.955961      5.362520
  C      -2.972896     -6.399853      5.549701
  C      -2.673848     -7.149019      4.243308
  H      -4.017595     -6.593819      5.850440
  H      -2.352249     -6.809064      6.361828
  H      -3.209437     -8.107076      4.205132
  H      -1.600916     -7.361064      4.146289
  H      -6.262517     -7.150748      2.378086
  H      -5.451768     -7.576104      3.887516
  H      -4.264483     -6.335067      1.352866
  H      -3.905684     -7.954236      2.013675
  H      -1.389097     -4.149983      1.111349
  H      -2.852138     -4.956486      0.534890
  H      -1.165622     -5.524683      3.028579
  H      -1.515748     -6.639012      1.678056
  C       0.580374      1.579454      1.776514
  C      -0.571147      2.413913      2.332399
  C      -1.090852      1.921842      3.672726
  O      -1.553663      0.542960      3.599599
  C      -2.830984      0.369633      3.175295
  O      -3.612319      1.257366      2.874708
  N      -3.130680     -0.980396      3.173553
  C      -4.200888     -1.485354      2.322569
  C      -3.692914     -2.581045      1.373125
  C      -4.889004     -3.069480      0.496470
  C      -4.859712     -2.549049     -0.946318
  C      -4.510521     -1.060274     -0.984529
  C      -3.113815     -0.796362     -0.372081
  C      -2.600611     -1.986827      0.454846
  C     -10.697897     -0.802660      9.895996
  C     -10.611265     -2.078338      9.058286
  C      -9.242943     -2.224706      8.425975
  O      -9.241562     -3.455519      7.646869
  C      -8.100532     -3.722471      6.977710
  O      -7.093906     -3.003802      7.006932
  N      -8.204048     -4.880514      6.274730
  C      -7.080398     -5.432419      5.546755
  C      -7.053435     -5.136167      4.019103
  C      -8.141353     -6.000514      3.346707
  C      -8.380104     -5.611315      1.887031
  C      -8.936680     -4.170008      1.780581
  C      -8.755437     -3.401463      3.095325
  C      -7.370490     -3.641764      3.698453
  C      -2.642548      3.901329      7.728856
  C      -3.078612      2.571549      7.113646
  C      -2.028345      1.500446      7.329188
  O      -2.487936      0.279992      6.688092
  C      -1.607878     -0.755618      6.727604
  O      -0.554870     -0.752962      7.348120
  N      -2.110776     -1.809313      5.990998
  C      -1.261825     -2.947462      5.679626
  C      -1.676037     -4.352801      6.202753
  C      -2.163653     -4.292849      7.665473
  C      -1.117326     -3.795268      8.680897
  C       0.312564     -4.271582      8.350960
  C       0.292037     -5.509886      7.459159
  C      -0.371271     -5.219994      6.104888
  H       1.429704      1.557223      2.475613
  H       0.940317      1.991389      0.824094
  H       0.268060      0.540503      1.595532
  H      -1.407889      2.446026      1.617255
  H      -0.247630      3.458166      2.479037
  H      -1.914789      2.550281      4.035030
  H      -0.293006      1.890920      4.428370
  H      -2.312819     -1.590174      3.202475
  H      -4.620679     -0.644227      1.758061
  H      -5.029699     -1.900799      2.918559
  H      -4.917382     -4.168991      0.504666
  H      -5.825678     -2.741574      0.976895
  H      -5.836642     -2.729439     -1.418954
  H      -4.123251     -3.117046     -1.538193
  H      -4.550675     -0.684389     -2.016752
  H      -5.281044     -0.502235     -0.427061
  H      -3.136919      0.114676      0.243648
  H      -2.381277     -0.604542     -1.168914
  H      -2.252756     -2.766380     -0.234888
  H      -1.724068     -1.685405      1.048748
  H     -10.517571      0.092218      9.282091
  H      -9.957354     -0.806540     10.709556
  H     -11.692506     -0.701245     10.349801
  H     -11.375222     -2.065413      8.264901
  H     -10.814462     -2.960368      9.685684
  H      -8.448864     -2.288792      9.184834
  H      -9.010328     -1.382800      7.757114
  H      -9.069044     -5.403015      6.362347
  H      -7.072108     -6.524231      5.690703
  H      -6.164889     -5.039811      6.007223
  H      -7.913522     -7.070123      3.456969
  H      -9.073086     -5.844680      3.914544
  H      -9.066280     -6.329046      1.415380
  H      -7.429581     -5.683537      1.334739
  H      -8.419407     -3.631848      0.971597
  H     -10.001878     -4.188688      1.508182
  H      -9.529529     -3.695455      3.821301
  H      -8.894139     -2.322954      2.926757
  H      -7.261656     -3.017059      4.591310
  H      -6.615081     -3.305680      2.973218
  H      -3.407942      4.673706      7.574635
  H      -1.706369      4.260406      7.275889
  H      -2.474987      3.806843      8.812147
  H      -4.031007      2.240746      7.556983
  H      -3.255445      2.695928      6.033622
  H      -1.866128      1.302374      8.399395
  H      -1.060750      1.785166      6.887760
  H      -4.158913     -2.790960      6.061515
  H      -0.279445     -2.717539      6.109410
  H      -1.131286     -3.025783      4.585950
  H      -3.065669     -3.664451      7.715093
  H      -2.484141     -5.308909      7.941825
  H      -1.127272     -2.699354      8.735333
  H      -1.414713     -4.161447      9.675255
  H       0.867292     -4.477606      9.277325
  H       0.864267     -3.466655      7.838471
  H      -0.250823     -6.323275      7.971087
  H       1.313041     -5.882693      7.286483
  H      -0.581931     -6.172350      5.603418
  H       0.344285     -4.696876      5.449579
  N      -4.798030     -2.822343      5.259309
  H      -5.733653     -2.952355      5.689484
  H      -4.797960     -1.877016      4.865133
  H      -2.752685     -1.489877      5.267385
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.344293045542
  N      -3.127176     -3.707028      2.202802
  C      -2.310182     -4.658551      1.434025
  C      -1.926729     -5.849586      2.290348
  N      -3.091980     -6.297350      3.090502
  C      -4.176224     -6.909035      2.291251
  C      -5.467308     -6.816179      3.079460
  N      -5.654343     -5.437567      3.565803
  Mo     -3.956677     -4.423295      3.882053
  N      -2.723590     -4.955952      5.356081
  C      -2.969915     -6.395059      5.549737
  C      -2.680849     -7.152296      4.247558
  H      -4.016142     -6.574028      5.852894
  H      -2.353213     -6.809172      6.362119
  H      -3.225465     -8.105462      4.213426
  H      -1.610494     -7.374792      4.151462
  H      -6.279524     -7.120656      2.404057
  H      -5.463103     -7.547495      3.912647
  H      -4.276340     -6.332086      1.362044
  H      -3.933701     -7.953379      2.030539
  H      -1.375692     -4.191841      1.082258
  H      -2.852937     -4.986950      0.526836
  H      -1.155385     -5.551982      3.013427
  H      -1.527895     -6.675852      1.676041
  C       0.517314      1.731146      1.775685
  C      -0.664550      2.510360      2.351171
  C      -1.163846      1.973552      3.681298
  O      -1.580762      0.581507      3.580012
  C      -2.851150      0.377868      3.156286
  O      -3.657611      1.249236      2.869548
  N      -3.118686     -0.981832      3.136524
  C      -4.183880     -1.501776      2.286953
  C      -3.667642     -2.602857      1.346305
  C      -4.860913     -3.108855      0.476960
  C      -4.839882     -2.598373     -0.970463
  C      -4.500835     -1.107804     -1.020905
  C      -3.102333     -0.832118     -0.418497
  C      -2.581258     -2.013356      0.415646
  C     -10.709728     -0.788379      9.923151
  C     -10.622001     -2.058635      9.078798
  C      -9.257004     -2.192375      8.438156
  O      -9.248391     -3.422270      7.656188
  C      -8.104046     -3.682433      6.989479
  O      -7.102923     -2.956932      7.022505
  N      -8.198855     -4.839435      6.286744
  C      -7.071175     -5.391375      5.564439
  C      -7.041170     -5.098847      4.035067
  C      -8.128111     -5.965903      3.362273
  C      -8.360375     -5.582229      1.900167
  C      -8.917728     -4.142622      1.786240
  C      -8.742106     -3.369444      3.098730
  C      -7.359434     -3.605229      3.709544
  C      -2.685466      3.868901      7.710518
  C      -3.083617      2.541565      7.066561
  C      -2.039128      1.475054      7.325788
  O      -2.463693      0.255828      6.659054
  C      -1.592504     -0.783289      6.748975
  O      -0.569030     -0.780162      7.414823
  N      -2.070734     -1.840310      5.999971
  C      -1.209972     -2.974964      5.707161
  C      -1.651701     -4.376103      6.213222
  C      -2.151002     -4.321229      7.673288
  C      -1.103429     -3.863436      8.704284
  C       0.317425     -4.372514      8.383535
  C       0.274940     -5.597564      7.474158
  C      -0.363150     -5.267543      6.117242
  H       1.369482      1.727986      2.473290
  H       0.859167      2.174583      0.830581
  H       0.245409      0.684918      1.574051
  H      -1.503277      2.524825      1.639609
  H      -0.379928      3.561510      2.517562
  H      -2.008092      2.565339      4.058565
  H      -0.364864      1.954229      4.433749
  H      -2.288579     -1.574603      3.151045
  H      -4.610004     -0.668817      1.716399
  H      -5.010894     -1.917293      2.886058
  H      -4.877769     -4.209653      0.494978
  H      -5.799974     -2.786887      0.957196
  H      -5.816910     -2.788987     -1.439300
  H      -4.100771     -3.165617     -1.560656
  H      -4.547852     -0.738543     -2.054823
  H      -5.271603     -0.551404     -0.463688
  H      -3.124303      0.085115      0.189284
  H      -2.373854     -0.644986     -1.222205
  H      -2.237204     -2.798791     -0.269806
  H      -1.699180     -1.704233      0.998487
  H     -10.539058      0.110721      9.311819
  H      -9.962557     -0.792477     10.730318
  H     -11.701622     -0.696358     10.385980
  H     -11.391112     -2.047633      8.290471
  H     -10.815092     -2.944571      9.704855
  H      -8.458914     -2.250831      9.193393
  H      -9.034836     -1.347822      7.769790
  H      -9.062759     -5.364079      6.370522
  H      -7.063219     -6.482969      5.711339
  H      -6.157338     -4.996975      6.028309
  H      -7.900553     -7.034060      3.477036
  H      -9.061532     -5.809112      3.925772
  H      -9.042749     -6.301933      1.425876
  H      -7.406397     -5.653843      1.354614
  H      -8.398323     -3.606887      0.977184
  H      -9.982116     -4.163950      1.510056
  H      -9.519669     -3.661941      3.822241
  H      -8.881591     -2.291634      2.925928
  H      -7.258321     -2.979020      4.602255
  H      -6.600262     -3.267187      2.988266
  H      -3.447771      4.637428      7.525811
  H      -1.731625      4.238248      7.304618
  H      -2.568899      3.766786      8.799460
  H      -4.053868      2.201616      7.462958
  H      -3.210415      2.674179      5.979930
  H      -1.923889      1.272366      8.401020
  H      -1.054736      1.766757      6.928596
  H      -4.075706     -2.717476      6.023412
  H      -0.235267     -2.754246      6.158721
  H      -1.061077     -3.050928      4.616445
  H      -3.038936     -3.672079      7.725286
  H      -2.499283     -5.333204      7.933150
  H      -1.087597     -2.768873      8.772145
  H      -1.419570     -4.236379      9.689930
  H       0.855071     -4.604957      9.313706
  H       0.897233     -3.577369      7.887546
  H      -0.295543     -6.402698      7.969611
  H       1.287477     -5.995994      7.307776
  H      -0.587758     -6.204123      5.590309
  H       0.373630     -4.746587      5.482627
  N      -4.741758     -2.787788      5.243913
  H      -5.659533     -2.925521      5.705581
  H      -4.773336     -1.848851      4.834145
  H      -2.670182     -1.521185      5.238214
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.345053209940
  N      -3.125490     -3.705529      2.191543
  C      -2.308704     -4.655559      1.420416
  C      -1.923019     -5.846116      2.275476
  N      -3.088404     -6.296354      3.074147
  C      -4.171739     -6.905879      2.272119
  C      -5.463892     -6.815886      3.059140
  N      -5.651250     -5.439551      3.552845
  Mo     -3.955917     -4.424961      3.870612
  N      -2.723856     -4.960899      5.343271
  C      -2.972093     -6.401296      5.533107
  C      -2.677793     -7.153831      4.229389
  H      -4.019280     -6.582029      5.832515
  H      -2.357824     -6.817774      6.345637
  H      -3.219305     -8.108862      4.191145
  H      -1.605972     -7.372400      4.135134
  H      -6.274411     -7.116199      2.380725
  H      -5.461286     -7.551508      3.888090
  H      -4.270809     -6.326249      1.344953
  H      -3.928762     -7.949108      2.007912
  H      -1.375301     -4.188104      1.066910
  H      -2.852556     -4.984330      0.513753
  H      -1.153073     -5.548058      2.999596
  H      -1.522240     -6.670577      1.660205
  C       0.565688      1.711964      1.766850
  C      -0.609168      2.496516      2.348151
  C      -1.112682      1.953760      3.674694
  O      -1.539622      0.565437      3.562871
  C      -2.816537      0.373422      3.148592
  O      -3.619504      1.249890      2.871679
  N      -3.088952     -0.983854      3.118545
  C      -4.163912     -1.488856      2.272920
  C      -3.664065     -2.598917      1.336093
  C      -4.867632     -3.093972      0.473181
  C      -4.853848     -2.580193     -0.972564
  C      -4.498557     -1.093403     -1.021729
  C      -3.091480     -0.834942     -0.430307
  C      -2.577247     -2.022314      0.399397
  C     -10.587999     -0.779459      9.977513
  C     -10.524159     -2.047508      9.126562
  C      -9.166799     -2.194941      8.471355
  O      -9.181957     -3.420953      7.685118
  C      -8.046973     -3.694212      7.007325
  O      -7.035159     -2.983553      7.030409
  N      -8.166265     -4.845473      6.296534
  C      -7.052185     -5.403609      5.559407
  C      -7.033097     -5.099052      4.032830
  C      -8.132269     -5.950338      3.359883
  C      -8.366430     -5.552836      1.902088
  C      -8.913533     -4.108042      1.803323
  C      -8.723892     -3.347650      3.121427
  C      -7.340393     -3.600525      3.722903
  C      -2.848655      3.840203      7.681797
  C      -3.203635      2.511670      7.014520
  C      -2.145495      1.463182      7.290387
  O      -2.529544      0.243068      6.600650
  C      -1.664983     -0.796478      6.742160
  O      -0.685458     -0.796349      7.471129
  N      -2.093735     -1.849841      5.956234
  C      -1.210171     -2.980312      5.715836
  C      -1.665300     -4.377629      6.217157
  C      -2.194306     -4.311592      7.665787
  C      -1.166333     -3.851655      8.715788
  C       0.258093     -4.373454      8.431493
  C       0.228618     -5.600875      7.524137
  C      -0.370614     -5.264497      6.152351
  H       1.417229      1.695697      2.464375
  H       0.910938      2.160680      0.825288
  H       0.284480      0.669843      1.556854
  H      -1.448211      2.523281      1.636118
  H      -0.316325      3.544686      2.522782
  H      -1.953512      2.548806      4.054536
  H      -0.315043      1.923108      4.429491
  H      -2.260714     -1.580494      3.115157
  H      -4.579253     -0.651181      1.700251
  H      -4.995197     -1.891229      2.873431
  H      -4.892147     -4.193802      0.487446
  H      -5.800519     -2.766954      0.961704
  H      -5.836925     -2.759303     -1.433680
  H      -4.125949     -3.153707     -1.570160
  H      -4.550445     -0.721238     -2.054487
  H      -5.258527     -0.529719     -0.456244
  H      -3.097163      0.081718      0.178607
  H      -2.367888     -0.655841     -1.239764
  H      -2.246922     -2.812233     -0.287808
  H      -1.687925     -1.722886      0.975890
  H     -10.413029      0.120163      9.368602
  H      -9.832342     -0.796356     10.776871
  H     -11.573491     -0.676769     10.450947
  H     -11.301206     -2.023288      8.346465
  H     -10.721821     -2.933659      9.750061
  H      -8.361138     -2.266353      9.217666
  H      -8.941316     -1.349912      7.803484
  H      -9.035945     -5.360747      6.385224
  H      -7.053251     -6.496112      5.698335
  H      -6.130520     -5.020502      6.017350
  H      -7.915523     -7.021625      3.466012
  H      -9.061491     -5.787820      3.929070
  H      -9.055563     -6.263241      1.423670
  H      -7.414073     -5.626652      1.353275
  H      -8.395333     -3.569318      0.994877
  H      -9.980043     -4.119144      1.534263
  H      -9.499714     -3.639875      3.846777
  H      -8.855160     -2.267268      2.958906
  H      -7.229341     -2.984122      4.621152
  H      -6.582181     -3.261626      3.001224
  H      -3.620929      4.595406      7.484380
  H      -1.892032      4.232660      7.305078
  H      -2.758652      3.729329      8.772609
  H      -4.176354      2.148609      7.382474
  H      -3.306049      2.652742      5.926771
  H      -2.054884      1.251572      8.366340
  H      -1.156353      1.777595      6.921570
  H      -4.056511     -2.699422      5.998000
  H      -0.259141     -2.749613      6.211465
  H      -1.010677     -3.064634      4.633925
  H      -3.079510     -3.657900      7.695043
  H      -2.554081     -5.319271      7.924304
  H      -1.143887     -2.755915      8.773824
  H      -1.507786     -4.213347      9.697379
  H       0.772437     -4.606295      9.375090
  H       0.856215     -3.584320      7.946259
  H      -0.361037     -6.400981      8.004853
  H       1.242023     -6.007102      7.384318
  H      -0.574512     -6.195856      5.610510
  H       0.383047     -4.735650      5.545563
  N      -4.745764     -2.800166      5.241755
  H      -5.644474     -2.965171      5.731425
  H      -4.822135     -1.865095      4.828959
  H      -2.620695     -1.518468      5.146238
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.345607287871
  N      -3.126554     -3.697811      2.179729
  C      -2.312243     -4.652396      1.411454
  C      -1.927468     -5.837237      2.273690
  N      -3.095062     -6.282456      3.071760
  C      -4.175136     -6.893253      2.267324
  C      -5.469482     -6.802330      3.049010
  N      -5.660978     -5.425968      3.541988
  Mo     -3.967433     -4.407972      3.859349
  N      -2.741329     -4.940782      5.340086
  C      -2.993525     -6.381774      5.531906
  C      -2.689307     -7.136099      4.231337
  H      -4.042565     -6.562833      5.825376
  H      -2.383849     -6.796511      6.348572
  H      -3.227064     -8.093542      4.191737
  H      -1.615401     -7.350949      4.144199
  H      -6.275465     -7.103425      2.367289
  H      -5.469919     -7.537134      3.877608
  H      -4.270882     -6.315447      1.339397
  H      -3.931005     -7.936578      2.005302
  H      -1.378563     -4.188546      1.054523
  H      -2.856798     -4.985702      0.506464
  H      -1.159926     -5.534594      2.997948
  H      -1.524881     -6.664760      1.664077
  C       0.696661      1.662027      1.734635
  C      -0.455225      2.464880      2.333513
  C      -0.962823      1.913510      3.655227
  O      -1.417918      0.535738      3.524343
  C      -2.703915      0.372565      3.122847
  O      -3.498849      1.264145      2.877031
  N      -2.997740     -0.977685      3.081950
  C      -4.103983     -1.453580      2.261423
  C      -3.652500     -2.583452      1.326425
  C      -4.883470     -3.047297      0.482562
  C      -4.881145     -2.532388     -0.962367
  C      -4.482372     -1.056688     -1.017347
  C      -3.057088     -0.841147     -0.451826
  C      -2.564360     -2.041937      0.371647
  C     -10.528543     -0.875718     10.095107
  C     -10.477876     -2.125428      9.215090
  C      -9.128576     -2.260158      8.539557
  O      -9.154838     -3.469852      7.730469
  C      -8.024881     -3.735452      7.040016
  O      -7.007638     -3.035189      7.071387
  N      -8.156322     -4.873366      6.307164
  C      -7.049950     -5.424629      5.553718
  C      -7.041671     -5.097312      4.032441
  C      -8.142633     -5.939756      3.352184
  C      -8.376353     -5.523711      1.899542
  C      -8.924144     -4.077592      1.819321
  C      -8.734778     -3.335078      3.147295
  C      -7.352412     -3.595138      3.747412
  C      -3.036376      3.847406      7.600168
  C      -3.333629      2.505870      6.929836
  C      -2.239894      1.497122      7.215798
  O      -2.579257      0.261680      6.530416
  C      -1.703861     -0.764186      6.708730
  O      -0.740064     -0.742171      7.457808
  N      -2.106400     -1.834876      5.929597
  C      -1.215468     -2.968761      5.727370
  C      -1.688486     -4.360077      6.227319
  C      -2.234773     -4.283919      7.668566
  C      -1.213076     -3.834238      8.730506
  C       0.207791     -4.379076      8.470742
  C       0.173011     -5.604952      7.560612
  C      -0.396495     -5.252663      6.181091
  H       1.551291      1.616483      2.425839
  H       1.045515      2.115976      0.797074
  H       0.388553      0.629753      1.513130
  H      -1.298175      2.520629      1.626294
  H      -0.138109      3.504618      2.521780
  H      -1.789656      2.519955      4.046820
  H      -0.163093      1.854086      4.407870
  H      -2.179974     -1.587940      3.044976
  H      -4.503639     -0.607565      1.688739
  H      -4.935685     -1.825929      2.879453
  H      -4.934634     -4.145197      0.494653
  H      -5.799216     -2.699358      0.988356
  H      -5.876773     -2.682417     -1.406313
  H      -4.181160     -3.126299     -1.572538
  H      -4.542267     -0.682292     -2.049203
  H      -5.215012     -0.470644     -0.437723
  H      -3.022074      0.075558      0.155427
  H      -2.344354     -0.685921     -1.274457
  H      -2.270763     -2.843681     -0.318422
  H      -1.656360     -1.768726      0.931119
  H     -10.360490      0.036847      9.504357
  H      -9.761818     -0.911980     10.883385
  H     -11.506743     -0.781401     10.584204
  H     -11.265136     -2.082752      8.446194
  H     -10.668821     -3.024608      9.821032
  H      -8.313071     -2.345717      9.273555
  H      -8.911801     -1.402005      7.884706
  H      -9.027532     -5.386699      6.393674
  H      -7.053614     -6.518808      5.677081
  H      -6.124184     -5.050135      6.010216
  H      -7.927338     -7.013072      3.445716
  H      -9.070931     -5.782495      3.925020
  H      -9.064191     -6.228390      1.411131
  H      -7.422517     -5.589179      1.351262
  H      -8.406417     -3.528148      1.017504
  H      -9.990724     -4.085258      1.550727
  H      -9.510621     -3.637432      3.868024
  H      -8.866531     -2.252594      2.999999
  H      -7.247615     -2.995123      4.657319
  H      -6.593417     -3.240095      3.035111
  H      -3.835714      4.571983      7.394855
  H      -2.092298      4.277360      7.232981
  H      -2.952602      3.740519      8.692098
  H      -4.294824      2.106080      7.289025
  H      -3.432437      2.641614      5.841451
  H      -2.148724      1.293154      8.293179
  H      -1.259850      1.844234      6.849960
  H      -4.080217     -2.646146      5.958524
  H      -0.278665     -2.733536      6.247808
  H      -0.984846     -3.063380      4.652656
  H      -3.111343     -3.619235      7.686247
  H      -2.612531     -5.284640      7.925345
  H      -1.176763     -2.738100      8.782875
  H      -1.574615     -4.186219      9.708823
  H       0.702532     -4.620226      9.422750
  H       0.828415     -3.600589      7.995924
  H      -0.438228     -6.395734      8.028766
  H       1.181684     -6.027432      7.437296
  H      -0.592489     -6.175621      5.623810
  H       0.372261     -4.721008      5.596955
  N      -4.778710     -2.786771      5.215820
  H      -5.663208     -2.980444      5.719188
  H      -4.897659     -1.859940      4.793104
  H      -2.620281     -1.522851      5.103283
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.346216642468
  N      -3.107114     -3.703761      2.164802
  C      -2.305032     -4.666839      1.395253
  C      -1.924995     -5.851170      2.259788
  N      -3.093247     -6.284776      3.062383
  C      -4.181653     -6.887453      2.262501
  C      -5.472719     -6.786058      3.048562
  N      -5.651949     -5.408198      3.541655
  Mo     -3.950036     -4.401875      3.850399
  N      -2.727226     -4.945454      5.330113
  C      -2.990199     -6.384840      5.521395
  C      -2.690075     -7.140126      4.221213
  H      -4.040395     -6.558983      5.814127
  H      -2.383535     -6.803994      6.338138
  H      -3.230873     -8.095828      4.181525
  H      -1.617113     -7.358332      4.133962
  H      -6.283743     -7.080742      2.369163
  H      -5.476720     -7.520810      3.877488
  H      -4.276445     -6.309262      1.334453
  H      -3.946973     -7.932958      2.000111
  H      -1.370212     -4.211737      1.030312
  H      -2.857778     -4.999855      0.495066
  H      -1.152945     -5.551030      2.980684
  H      -1.530349     -6.683911      1.651963
  C       0.701492      1.716322      1.735044
  C      -0.457135      2.497107      2.350583
  C      -0.955778      1.918857      3.664051
  O      -1.395813      0.538528      3.510320
  C      -2.682076      0.368571      3.114306
  O      -3.487502      1.256248      2.887291
  N      -2.963844     -0.984032      3.053977
  C      -4.076831     -1.457078      2.240335
  C      -3.634155     -2.592531      1.308708
  C      -4.870667     -3.058698      0.475006
  C      -4.879462     -2.545733     -0.971165
  C      -4.478092     -1.071008     -1.033597
  C      -3.047141     -0.858570     -0.482276
  C      -2.552244     -2.058366      0.341257
  C     -10.445993     -0.861854     10.151608
  C     -10.412173     -2.104547      9.261299
  C      -9.069643     -2.244016      8.573740
  O      -9.111033     -3.447942      7.756349
  C      -7.986587     -3.719817      7.059172
  O      -6.961208     -3.031194      7.092497
  N      -8.132682     -4.851004      6.319088
  C      -7.033394     -5.406429      5.558721
  C      -7.028509     -5.071965      4.038815
  C      -8.134498     -5.906272      3.356845
  C      -8.364955     -5.484043      1.905504
  C      -8.907658     -4.035919      1.830061
  C      -8.714458     -3.298452      3.160192
  C      -7.333538     -3.566669      3.760638
  C      -3.186234      3.803302      7.564063
  C      -3.428032      2.468524      6.859311
  C      -2.333892      1.471764      7.183751
  O      -2.621902      0.240352      6.468276
  C      -1.755720     -0.782823      6.697556
  O      -0.837606     -0.757546      7.501165
  N      -2.108062     -1.855005      5.895642
  C      -1.199713     -2.983582      5.742020
  C      -1.685854     -4.372400      6.233683
  C      -2.255481     -4.293938      7.665521
  C      -1.246983     -3.859153      8.745534
  C       0.169688     -4.426678      8.512737
  C       0.133583     -5.646800      7.594531
  C      -0.398934     -5.272846      6.206345
  H       1.558984      1.668423      2.422938
  H       1.042482      2.188998      0.803880
  H       0.403081      0.684780      1.497589
  H      -1.302572      2.554974      1.647058
  H      -0.150866      3.536739      2.554760
  H      -1.789030      2.509300      4.066541
  H      -0.154722      1.855970      4.414452
  H      -2.142459     -1.587304      2.996854
  H      -4.475480     -0.612259      1.665820
  H      -4.908385     -1.822827      2.863393
  H      -4.918926     -4.157285      0.488825
  H      -5.783173     -2.712431      0.987964
  H      -5.878743     -2.694804     -1.406948
  H      -4.185440     -3.142247     -1.585828
  H      -4.546264     -0.698859     -2.065642
  H      -5.203829     -0.481752     -0.449043
  H      -3.001912      0.060771      0.120733
  H      -2.341558     -0.709964     -1.312692
  H      -2.269597     -2.863794     -0.349030
  H      -1.636650     -1.787274      0.889516
  H     -10.276276      0.054291      9.566683
  H      -9.672480     -0.910474     10.932448
  H     -11.419219     -0.764585     10.650276
  H     -11.205448     -2.050041      8.499341
  H     -10.604669     -3.007185      9.861940
  H      -8.248995     -2.339685      9.300710
  H      -8.852527     -1.382933      7.923173
  H      -9.007807     -5.357217      6.405749
  H      -7.043620     -6.501156      5.677279
  H      -6.103773     -5.039713      6.013713
  H      -7.924918     -6.980975      3.446726
  H      -9.061625     -5.745958      3.930470
  H      -9.054015     -6.184481      1.412742
  H      -7.410119     -5.549895      1.359395
  H      -8.388967     -3.486047      1.029440
  H      -9.974528     -4.038978      1.562485
  H      -9.492025     -3.599263      3.879892
  H      -8.841134     -2.214850      3.016424
  H      -7.229200     -2.971843      4.673873
  H      -6.572136     -3.209606      3.051580
  H      -3.986012      4.518623      7.330031
  H      -2.232346      4.254057      7.251268
  H      -3.155261      3.680049      8.656963
  H      -4.399026      2.047618      7.164599
  H      -3.475609      2.620557      5.769507
  H      -2.289762      1.254706      8.261406
  H      -1.343544      1.838303      6.868227
  H      -4.026983     -2.604596      5.923421
  H      -0.285899     -2.738306      6.297756
  H      -0.925777     -3.084609      4.678618
  H      -3.124609     -3.619041      7.670730
  H      -2.649687     -5.290950      7.913515
  H      -1.196294     -2.763767      8.797114
  H      -1.632068     -4.204875      9.716974
  H       0.640649     -4.680027      9.473483
  H       0.812963     -3.657181      8.053817
  H      -0.501707     -6.429576      8.043674
  H       1.137251     -6.086061      7.489939
  H      -0.586608     -6.186050      5.628947
  H       0.388026     -4.737712      5.649991
  N      -4.747229     -2.776955      5.207599
  H      -5.609609     -2.988188      5.742168
  H      -4.906729     -1.859623      4.779089
  H      -2.570906     -1.545144      5.037394
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.346709334499
  N      -3.098855     -3.700399      2.163250
  C      -2.308778     -4.667334      1.387012
  C      -1.927754     -5.852640      2.249308
  N      -3.092969     -6.280078      3.058429
  C      -4.189567     -6.876117      2.264837
  C      -5.475398     -6.770468      3.058233
  N      -5.647884     -5.392579      3.554047
  Mo     -3.938562     -4.393701      3.853815
  N      -2.711208     -4.947129      5.327248
  C      -2.980375     -6.386135      5.515885
  C      -2.686279     -7.138565      4.213361
  H      -4.030149     -6.557028      5.811018
  H      -2.372606     -6.809342      6.329794
  H      -3.226779     -8.094299      4.173039
  H      -1.614001     -7.356223      4.122080
  H      -6.291096     -7.060917      2.381924
  H      -5.478828     -7.506504      3.886212
  H      -4.288227     -6.295458      1.338498
  H      -3.961431     -7.922219      1.998619
  H      -1.375176     -4.217189      1.012998
  H      -2.871316     -4.998403      0.492173
  H      -1.150320     -5.554493      2.965709
  H      -1.540066     -6.687736      1.640030
  C       0.723365      1.730729      1.716979
  C      -0.431982      2.507846      2.344559
  C      -0.918166      1.925415      3.660923
  O      -1.355795      0.544498      3.506998
  C      -2.646400      0.373511      3.126420
  O      -3.455004      1.262073      2.910655
  N      -2.923204     -0.979309      3.045061
  C      -4.048441     -1.444822      2.242488
  C      -3.625971     -2.586909      1.310088
  C      -4.872632     -3.048321      0.490001
  C      -4.895455     -2.534699     -0.956456
  C      -4.486307     -1.062613     -1.026283
  C      -3.047954     -0.859352     -0.493069
  C      -2.552420     -2.061897      0.326676
  C     -10.479034     -0.873104     10.155118
  C     -10.431885     -2.118384      9.269875
  C      -9.086623     -2.250359      8.586805
  O      -9.117311     -3.457771      7.773467
  C      -7.987827     -3.727652      7.083738
  O      -6.965304     -3.035065      7.120854
  N      -8.131061     -4.854590      6.337171
  C      -7.029860     -5.403093      5.573841
  C      -7.024378     -5.058574      4.055650
  C      -8.128277     -5.889971      3.367323
  C      -8.353574     -5.461226      1.917038
  C      -8.899276     -4.014207      1.846147
  C      -8.711581     -3.282467      3.180161
  C      -7.332983     -3.551522      3.786709
  C      -3.253740      3.775136      7.520823
  C      -3.461798      2.439595      6.807449
  C      -2.364691      1.454445      7.156831
  O      -2.621133      0.224772      6.427916
  C      -1.760151     -0.795839      6.682367
  O      -0.866966     -0.771128      7.513486
  N      -2.084769     -1.864669      5.867542
  C      -1.177906     -2.995499      5.741108
  C      -1.673095     -4.379371      6.234453
  C      -2.249938     -4.292787      7.662375
  C      -1.242783     -3.862118      8.744839
  C       0.167342     -4.451231      8.526584
  C       0.122548     -5.670679      7.607423
  C      -0.390125     -5.284506      6.215070
  H       1.587841      1.684217      2.396667
  H       1.054147      2.205046      0.783066
  H       0.425166      0.698868      1.481585
  H      -1.283668      2.564617      1.649291
  H      -0.126642      3.547551      2.547549
  H      -1.750128      2.512136      4.071800
  H      -0.110244      1.863605      4.402986
  H      -2.101469     -1.579396      2.971103
  H      -4.444748     -0.599701      1.667456
  H      -4.879043     -1.798882      2.874535
  H      -4.921422     -4.147616      0.502554
  H      -5.778771     -2.702283      1.014431
  H      -5.900169     -2.678160     -1.381076
  H      -4.211707     -3.135683     -1.578507
  H      -4.564461     -0.691610     -2.057901
  H      -5.201260     -0.467833     -0.434638
  H      -2.988551      0.061521      0.106507
  H      -2.351522     -0.718416     -1.332869
  H      -2.286312     -2.869760     -0.367344
  H      -1.626278     -1.798487      0.861081
  H     -10.315203      0.042375      9.567185
  H      -9.707557     -0.912259     10.938377
  H     -11.454893     -0.782567     10.650371
  H     -11.223103     -2.073191      8.505035
  H     -10.618937     -3.020682      9.873328
  H      -8.267495     -2.335807      9.316617
  H      -8.875148     -1.390272      7.933734
  H      -9.005103     -5.362681      6.419674
  H      -7.037508     -6.498609      5.685814
  H      -6.101688     -5.036739      6.031606
  H      -7.919103     -6.964961      3.452755
  H      -9.056792     -5.732208      3.939263
  H      -9.038332     -6.161062      1.417453
  H      -7.395984     -5.521180      1.375672
  H      -8.379622     -3.460132      1.049570
  H      -9.965254     -4.018155      1.575241
  H      -9.492115     -3.586628      3.895477
  H      -8.838444     -2.198256      3.040723
  H      -7.238412     -2.963400      4.705394
  H      -6.568099     -3.185255      3.085926
  H      -4.055082      4.482021      7.267251
  H      -2.297339      4.236758      7.233259
  H      -3.249543      3.650211      8.613873
  H      -4.435250      2.005723      7.086665
  H      -3.482758      2.592225      5.716560
  H      -2.344309      1.233049      8.234244
  H      -1.371779      1.833469      6.867407
  H      -3.993074     -2.570525      5.903838
  H      -0.275141     -2.744392      6.312717
  H      -0.880532     -3.102484      4.684562
  H      -3.113025     -3.609634      7.660671
  H      -2.653930     -5.285714      7.913490
  H      -1.181163     -2.766961      8.785686
  H      -1.638870     -4.192974      9.716862
  H       0.625721     -4.709777      9.491704
  H       0.825193     -3.692191      8.071568
  H      -0.528833     -6.444639      8.048617
  H       1.120798     -6.124219      7.511758
  H      -0.571780     -6.191673      5.624851
  H       0.406380     -4.745360      5.675883
  N      -4.732659     -2.774107      5.215235
  H      -5.568617     -3.011618      5.781141
  H      -4.942965     -1.868954      4.783187
  H      -2.540608     -1.561146      5.002021
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347101539865
  N      -3.085190     -3.705053      2.158835
  C      -2.300461     -4.677659      1.383879
  C      -1.925218     -5.862392      2.248886
  N      -3.093864     -6.282834      3.056632
  C      -4.192218     -6.873069      2.261379
  C      -5.479364     -6.760689      3.051424
  N      -5.647020     -5.382065      3.547572
  Mo     -3.933485     -4.391515      3.849467
  N      -2.713650     -4.951455      5.326442
  C      -2.991088     -6.389300      5.513870
  C      -2.693057     -7.142197      4.212930
  H      -4.043197     -6.555595      5.803564
  H      -2.389260     -6.814963      6.330819
  H      -3.233903     -8.097831      4.170432
  H      -1.620251     -7.360177      4.126255
  H      -6.294127     -7.046766      2.372517
  H      -5.488962     -7.496914      3.878997
  H      -4.286041     -6.291951      1.335040
  H      -3.969198     -7.920246      1.995241
  H      -1.364974     -4.233246      1.007694
  H      -2.865155     -5.008488      0.490152
  H      -1.148275     -5.565526      2.966155
  H      -1.539499     -6.700230      1.642156
  C       0.745931      1.790277      1.698229
  C      -0.413393      2.545170      2.344862
  C      -0.886612      1.935602      3.653894
  O      -1.311886      0.553567      3.477425
  C      -2.604273      0.377103      3.104155
  O      -3.425042      1.261026      2.918574
  N      -2.871327     -0.976088      3.012086
  C      -4.010972     -1.438868      2.229259
  C      -3.608185     -2.591792      1.302128
  C      -4.864915     -3.046682      0.493779
  C      -4.896798     -2.537081     -0.953921
  C      -4.473973     -1.069355     -1.033232
  C      -3.028663     -0.878335     -0.513944
  C      -2.538009     -2.082336      0.306481
  C     -10.398310     -0.909211     10.236691
  C     -10.371969     -2.138079      9.327867
  C      -9.031224     -2.276800      8.636888
  O      -9.083544     -3.467338      7.800637
  C      -7.960247     -3.742679      7.103142
  O      -6.923696     -3.072351      7.156112
  N      -8.122408     -4.855172      6.338370
  C      -7.029147     -5.407430      5.566590
  C      -7.021074     -5.044064      4.052831
  C      -8.132400     -5.857026      3.354731
  C      -8.348129     -5.411632      1.908124
  C      -8.881326     -3.959414      1.850954
  C      -8.690219     -3.243257      3.193011
  C      -7.316499     -3.531472      3.801927
  C      -3.361128      3.760602      7.434664
  C      -3.537510      2.415922      6.729909
  C      -2.435028      1.448301      7.110300
  O      -2.658593      0.212392      6.381316
  C      -1.802982     -0.803272      6.671529
  O      -0.943353     -0.773320      7.537531
  N      -2.090678     -1.873325      5.845350
  C      -1.179820     -3.004019      5.758399
  C      -1.687720     -4.384867      6.247130
  C      -2.285643     -4.295447      7.666282
  C      -1.292100     -3.877111      8.766505
  C       0.113486     -4.486053      8.573922
  C       0.071126     -5.698915      7.645851
  C      -0.406525     -5.293174      6.247090
  H       1.614676      1.741259      2.372000
  H       1.066489      2.283328      0.770455
  H       0.456163      0.759462      1.447826
  H      -1.269539      2.605172      1.654901
  H      -0.117363      3.584532      2.563828
  H      -1.721987      2.507260      4.078792
  H      -0.073816      1.869192      4.390365
  H      -2.047385     -1.570546      2.916989
  H      -4.407753     -0.595850      1.650994
  H      -4.836896     -1.779542      2.874220
  H      -4.919208     -4.145312      0.508286
  H      -5.764384     -2.695156      1.025971
  H      -5.906684     -2.672502     -1.368878
  H      -4.224519     -3.146590     -1.579919
  H      -4.558212     -0.701819     -2.065696
  H      -5.177868     -0.465100     -0.437691
  H      -2.954390      0.044666      0.080613
  H      -2.338553     -0.748599     -1.360510
  H      -2.287101     -2.895461     -0.387114
  H      -1.603801     -1.826694      0.830437
  H     -10.223820      0.014843      9.665575
  H      -9.624642     -0.973853     11.016160
  H     -11.370930     -0.814235     10.737192
  H     -11.165121     -2.066885      8.567021
  H     -10.569980     -3.048985      9.914447
  H      -8.210452     -2.388074      9.361321
  H      -8.809858     -1.407333      7.999297
  H      -9.004100     -5.351339      6.413544
  H      -7.049455     -6.504030      5.664616
  H      -6.096196     -5.057708      6.027616
  H      -7.935782     -6.935031      3.430455
  H      -9.060577     -5.694172      3.926016
  H      -9.036403     -6.100397      1.398116
  H      -7.388290     -5.473501      1.370741
  H      -8.355617     -3.401663      1.060782
  H      -9.946832     -3.951514      1.578204
  H      -9.475812     -3.546873      3.902936
  H      -8.806032     -2.156482      3.064528
  H      -7.221679     -2.956575      4.728883
  H      -6.545374     -3.161921      3.109658
  H      -4.165633      4.455022      7.157655
  H      -2.404621      4.230939      7.162013
  H      -3.377879      3.646403      8.528823
  H      -4.510595      1.971636      6.993170
  H      -3.538036      2.557071      5.637270
  H      -2.434489      1.233440      8.189156
  H      -1.441264      1.839033      6.839901
  H      -3.976139     -2.538988      5.871126
  H      -0.294817     -2.746694      6.355257
  H      -0.850283     -3.117272      4.711993
  H      -3.141900     -3.604140      7.651838
  H      -2.703050     -5.284666      7.908970
  H      -1.217089     -2.782752      8.806152
  H      -1.710498     -4.200150      9.731920
  H       0.549191     -4.756204      9.546356
  H       0.790611     -3.733876      8.135452
  H      -0.599425     -6.467712      8.066939
  H       1.065161     -6.164709      7.567243
  H      -0.574032     -6.190265      5.638037
  H       0.404742     -4.747263      5.737957
  N      -4.731783     -2.775006      5.210323
  H      -5.541400     -3.034308      5.803891
  H      -4.989372     -1.883379      4.775896
  H      -2.513443     -1.571484      4.961187
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347401270606
  N      -3.076477     -3.703425      2.157896
  C      -2.297091     -4.679573      1.381730
  C      -1.922518     -5.863666      2.247614
  N      -3.090970     -6.280810      3.057545
  C      -4.191193     -6.869610      2.264565
  C      -5.477197     -6.754103      3.055307
  N      -5.643726     -5.374156      3.548262
  Mo     -3.927706     -4.386384      3.849643
  N      -2.708616     -4.949562      5.326128
  C      -2.990468     -6.386238      5.514189
  C      -2.690314     -7.139393      4.214431
  H      -4.043558     -6.549992      5.801958
  H      -2.390981     -6.812272      6.332583
  H      -3.228662     -8.096458      4.171696
  H      -1.616760     -7.354444      4.129535
  H      -6.292374     -7.040953      2.377253
  H      -5.487275     -7.488372      3.884602
  H      -4.285008     -6.289239      1.337827
  H      -3.970537     -7.917457      1.999081
  H      -1.361832     -4.238264      1.001110
  H      -2.865602     -5.010852      0.490543
  H      -1.144600     -5.566290      2.963480
  H      -1.538315     -6.703008      1.642049
  C       0.755828      1.822599      1.668684
  C      -0.408601      2.571539      2.313407
  C      -0.875330      1.963618      3.625747
  O      -1.293392      0.578336      3.455824
  C      -2.587315      0.391869      3.090210
  O      -3.416102      1.269347      2.909569
  N      -2.842349     -0.962622      2.991009
  C      -3.989662     -1.429864      2.222281
  C      -3.600176     -2.591567      1.299791
  C      -4.865001     -3.045420      0.503682
  C      -4.910846     -2.538388     -0.944449
  C      -4.480941     -1.073377     -1.032160
  C      -3.029463     -0.888208     -0.527635
  C      -2.536696     -2.092179      0.291765
  C     -10.362225     -0.899536     10.244986
  C     -10.343016     -2.128752      9.336595
  C      -9.002093     -2.278153      8.647906
  O      -9.063667     -3.466652      7.809798
  C      -7.941454     -3.751805      7.114636
  O      -6.897881     -3.093126      7.173265
  N      -8.114382     -4.857586      6.342524
  C      -7.026389     -5.413020      5.566060
  C      -7.017690     -5.038869      4.054779
  C      -8.128925     -5.845680      3.349419
  C      -8.336779     -5.392407      1.904060
  C      -8.868508     -3.939559      1.852619
  C      -8.681749     -3.230862      3.199204
  C      -7.311779     -3.524537      3.813976
  C      -3.433179      3.732835      7.434567
  C      -3.585470      2.386528      6.727427
  C      -2.466119      1.437464      7.105984
  O      -2.661132      0.204672      6.363384
  C      -1.800792     -0.805209      6.661425
  O      -0.963549     -0.776321      7.549404
  N      -2.064429     -1.872657      5.824772
  C      -1.161683     -3.010738      5.766515
  C      -1.687345     -4.386099      6.253756
  C      -2.297811     -4.290508      7.667682
  C      -1.310080     -3.893407      8.781240
  C       0.084712     -4.532836      8.607221
  C       0.032917     -5.736324      7.667488
  C      -0.413315     -5.305479      6.266220
  H       1.625894      1.784179      2.341380
  H       1.071145      2.313565      0.737964
  H       0.474756      0.788161      1.424118
  H      -1.266244      2.622694      1.624399
  H      -0.119553      3.613903      2.527560
  H      -1.712484      2.532090      4.051188
  H      -0.058775      1.905355      4.358735
  H      -2.014300     -1.550038      2.889875
  H      -4.389858     -0.591561      1.639107
  H      -4.810826     -1.759945      2.878110
  H      -4.918705     -4.143818      0.519009
  H      -5.759301     -2.694159      1.044723
  H      -5.926081     -2.669517     -1.347784
  H      -4.248726     -3.152931     -1.576242
  H      -4.573797     -0.708573     -2.064900
  H      -5.175905     -0.463522     -0.431761
  H      -2.945635      0.036592      0.062594
  H      -2.346600     -0.764870     -1.381025
  H      -2.297292     -2.908149     -0.402694
  H      -1.595399     -1.840741      0.804926
  H     -10.179830      0.023015      9.673930
  H      -9.590929     -0.969076     11.026439
  H     -11.335298     -0.797325     10.743093
  H     -11.133896     -2.051516      8.573957
  H     -10.549378     -3.038124      9.922522
  H      -8.183272     -2.397218      9.373292
  H      -8.772526     -1.409731      8.011492
  H      -9.001165     -5.345486      6.413346
  H      -7.053670     -6.510040      5.656917
  H      -6.090630     -5.072154      6.028086
  H      -7.936107     -6.924631      3.420719
  H      -9.058634     -5.682585      3.918084
  H      -9.022363     -6.077856      1.386048
  H      -7.373546     -5.451211      1.372292
  H      -8.339618     -3.378026      1.067027
  H      -9.933090     -3.929291      1.576210
  H      -9.471362     -3.535863      3.904012
  H      -8.794330     -2.143154      3.075720
  H      -7.222887     -2.957802      4.746745
  H      -6.536617     -3.149327      3.129106
  H      -4.249387      4.413789      7.158470
  H      -2.484638      4.219872      7.162840
  H      -3.448259      3.616622      8.528543
  H      -4.550453      1.924240      6.989347
  H      -3.588055      2.527777      5.634958
  H      -2.466064      1.212927      8.182840
  H      -1.478770      1.849654      6.843708
  H      -3.967389     -2.512595      5.847645
  H      -0.286923     -2.755206      6.379632
  H      -0.812428     -3.132344      4.727513
  H      -3.142480     -3.585310      7.646100
  H      -2.733537     -5.273617      7.902280
  H      -1.213092     -2.800866      8.821174
  H      -1.748525     -4.206196      9.741107
  H       0.498409     -4.820500      9.584266
  H       0.785126     -3.792250      8.185547
  H      -0.658603     -6.496543      8.070400
  H       1.018985     -6.220502      7.599896
  H      -0.574284     -6.190080      5.637757
  H       0.413495     -4.757179      5.785816
  N      -4.736100     -2.777804      5.212280
  H      -5.519362     -3.060099      5.829774
  H      -5.040713     -1.900297      4.779466
  H      -2.471843     -1.572861      4.931918
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347606964198
  N      -3.065077     -3.704575      2.162946
  C      -2.295231     -4.683759      1.381106
  C      -1.923863     -5.871489      2.243477
  N      -3.092261     -6.285318      3.055723
  C      -4.196106     -6.868375      2.264311
  C      -5.480437     -6.747885      3.056208
  N      -5.642458     -5.367028      3.548495
  Mo     -3.920683     -4.387853      3.852416
  N      -2.704473     -4.959641      5.326235
  C      -2.991351     -6.395407      5.511876
  C      -2.691737     -7.146407      4.211013
  H      -4.045480     -6.555812      5.797751
  H      -2.394568     -6.824665      6.330414
  H      -3.229247     -8.103777      4.166449
  H      -1.618082     -7.360138      4.126155
  H      -6.297186     -7.032374      2.378886
  H      -5.492448     -7.481667      3.885988
  H      -4.288741     -6.286627      1.338217
  H      -3.980583     -7.916956      1.997320
  H      -1.359337     -4.246908      0.996726
  H      -2.869635     -5.010368      0.492007
  H      -1.143232     -5.578156      2.958126
  H      -1.544146     -6.711322      1.635774
  C       0.774004      1.864709      1.644207
  C      -0.392949      2.600999      2.299219
  C      -0.841280      1.987371      3.615398
  O      -1.251198      0.599536      3.447762
  C      -2.548188      0.403754      3.096628
  O      -3.386863      1.275324      2.932377
  N      -2.791130     -0.951531      2.984703
  C      -3.951774     -1.420965      2.238228
  C      -3.585584     -2.587205      1.310870
  C      -4.864262     -3.028178      0.530400
  C      -4.927170     -2.516038     -0.915400
  C      -4.480988     -1.056273     -1.007071
  C      -3.020775     -0.888239     -0.521853
  C      -2.530186     -2.098990      0.289180
  C     -10.336875     -0.913578     10.261684
  C     -10.322628     -2.141198      9.351469
  C      -8.979026     -2.302007      8.670590
  O      -9.048530     -3.485592      7.826125
  C      -7.926040     -3.779019      7.135181
  O      -6.876474     -3.130740      7.202783
  N      -8.109028     -4.873203      6.349488
  C      -7.026599     -5.428153      5.565202
  C      -7.015898     -5.034773      4.058279
  C      -8.127690     -5.830324      3.341057
  C      -8.327560     -5.360128      1.899895
  C      -8.857077     -3.906124      1.863335
  C      -8.673778     -3.213041      3.218548
  C      -7.307329     -3.517174      3.836133
  C      -3.490109      3.726373      7.335420
  C      -3.633422      2.363463      6.659211
  C      -2.511079      1.428594      7.063015
  O      -2.691441      0.185931      6.334159
  C      -1.835945     -0.820550      6.656122
  O      -1.010180     -0.782404      7.554716
  N      -2.069187     -1.884052      5.807995
  C      -1.164266     -3.019815      5.769247
  C      -1.691418     -4.393168      6.258964
  C      -2.312955     -4.294391      7.668397
  C      -1.333687     -3.908622      8.793054
  C       0.054043     -4.568684      8.637494
  C       0.002739     -5.763065      7.686329
  C      -0.415747     -5.311337      6.283564
  H       1.650607      1.837005      2.309108
  H       1.075623      2.358395      0.710341
  H       0.503317      0.826738      1.403073
  H      -1.256980      2.644026      1.617837
  H      -0.112401      3.645947      2.511439
  H      -1.677138      2.549428      4.051756
  H      -0.014641      1.934341      4.337348
  H      -1.959272     -1.530378      2.870958
  H      -4.361408     -0.584712      1.658709
  H      -4.760886     -1.744669      2.911759
  H      -4.924079     -4.126363      0.541352
  H      -5.748868     -2.674427      1.085614
  H      -5.950382     -2.634051     -1.302470
  H      -4.282699     -3.137043     -1.559123
  H      -4.583932     -0.689126     -2.038009
  H      -5.160495     -0.438924     -0.396797
  H      -2.920413      0.035092      0.068197
  H      -2.347265     -0.770824     -1.383631
  H      -2.308647     -2.915724     -0.410467
  H      -1.579232     -1.859269      0.790055
  H     -10.142664      0.008262      9.693284
  H      -9.571756     -0.990398     11.048497
  H     -11.312596     -0.803736     10.753141
  H     -11.107603     -2.055099      8.583622
  H     -10.541406     -3.049942      9.933956
  H      -8.165766     -2.433271      9.400070
  H      -8.736454     -1.433186      8.039636
  H      -9.001577     -5.351652      6.411730
  H      -7.062047     -6.525982      5.642647
  H      -6.087906     -5.099842      6.030233
  H      -7.939496     -6.910664      3.401346
  H      -9.058703     -5.669678      3.908142
  H      -9.010884     -6.038497      1.369752
  H      -7.361185     -5.413225      1.373285
  H      -8.325076     -3.336353      1.085657
  H      -9.920820     -3.891241      1.583792
  H      -9.467380     -3.522759      3.916828
  H      -8.782209     -2.123649      3.106388
  H      -7.222152     -2.964037      4.777717
  H      -6.528768     -3.134094      3.159184
  H      -4.308180      4.397259      7.041007
  H      -2.542516      4.210872      7.055660
  H      -3.508495      3.635447      8.431703
  H      -4.597229      1.902558      6.928217
  H      -3.631916      2.477235      5.563569
  H      -2.518438      1.219079      8.142796
  H      -1.523997      1.843511      6.803675
  H      -3.946607     -2.499118      5.829141
  H      -0.297463     -2.758884      6.391722
  H      -0.802836     -3.146819      4.735274
  H      -3.151784     -3.582354      7.639634
  H      -2.757778     -5.275041      7.896608
  H      -1.222318     -2.817312      8.831251
  H      -1.788627     -4.211966      9.748080
  H       0.446870     -4.870791      9.618760
  H       0.772116     -3.835119      8.233550
  H      -0.702092     -6.520591      8.071715
  H       0.984744     -6.256877      7.628899
  H      -0.561026     -6.184380      5.635258
  H       0.421058     -4.752567      5.833585
  N      -4.731298     -2.787868      5.223571
  H      -5.485160     -3.090280      5.868325
  H      -5.081402     -1.924234      4.797303
  H      -2.465457     -1.584682      4.910281
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347779956935
  N      -3.053172     -3.715601      2.153568
  C      -2.288929     -4.702671      1.376533
  C      -1.921938     -5.887006      2.245479
  N      -3.092237     -6.292563      3.059579
  C      -4.197369     -6.875765      2.270401
  C      -5.482216     -6.745355      3.059792
  N      -5.640016     -5.360764      3.543375
  Mo     -3.914405     -4.386821      3.845035
  N      -2.703624     -4.955866      5.322954
  C      -2.996231     -6.389244      5.516260
  C      -2.695107     -7.147826      4.220298
  H      -4.051745     -6.544293      5.799978
  H      -2.403388     -6.816062      6.338826
  H      -3.232941     -8.105167      4.179731
  H      -1.621372     -7.362156      4.139192
  H      -6.299321     -7.031162      2.383245
  H      -5.497833     -7.474050      3.894141
  H      -4.286171     -6.298999      1.340694
  H      -3.985977     -7.926819      2.009725
  H      -1.351787     -4.272053      0.988046
  H      -2.865992     -5.032262      0.490245
  H      -1.140580     -5.592161      2.958835
  H      -1.544709     -6.731447      1.642650
  C       0.758898      1.934609      1.616019
  C      -0.421452      2.644762      2.275729
  C      -0.856839      2.015183      3.588626
  O      -1.245149      0.622701      3.411647
  C      -2.539643      0.409654      3.061672
  O      -3.393935      1.268988      2.913915
  N      -2.762927     -0.948197      2.944377
  C      -3.930830     -1.430315      2.219524
  C      -3.573504     -2.602487      1.296698
  C      -4.858917     -3.043138      0.527457
  C      -4.933379     -2.534640     -0.919323
  C      -4.479019     -1.078001     -1.021096
  C      -3.014203     -0.915482     -0.547750
  C      -2.523402     -2.124774      0.265448
  C     -10.309717     -0.931715     10.298388
  C     -10.304096     -2.149029      9.374473
  C      -8.959865     -2.314886      8.696064
  O      -9.039121     -3.485544      7.834534
  C      -7.918103     -3.779851      7.141717
  O      -6.861526     -3.144191      7.223722
  N      -8.107163     -4.865263      6.345639
  C      -7.026898     -5.421794      5.559684
  C      -7.012445     -5.023922      4.053227
  C      -8.126381     -5.812727      3.331660
  C      -8.315174     -5.340463      1.889752
  C      -8.838397     -3.884300      1.852247
  C      -8.659315     -3.193702      3.209392
  C      -7.297675     -3.504835      3.833934
  C      -3.495784      3.708564      7.370406
  C      -3.635225      2.352297      6.680394
  C      -2.512420      1.415356      7.077893
  O      -2.678871      0.184622      6.325421
  C      -1.831809     -0.827705      6.651791
  O      -1.035350     -0.807457      7.576855
  N      -2.045795     -1.879929      5.784339
  C      -1.150504     -3.024031      5.767807
  C      -1.696570     -4.387882      6.261359
  C      -2.334032     -4.270030      7.662495
  C      -1.364178     -3.896601      8.798550
  C       0.009317     -4.592632      8.671883
  C      -0.050339     -5.784328      7.717571
  C      -0.429459     -5.317670      6.309295
  H       1.636385      1.920933      2.280368
  H       1.050454      2.438646      0.684410
  H       0.508788      0.892547      1.369810
  H      -1.286339      2.675956      1.594837
  H      -0.160190      3.693325      2.494198
  H      -1.699862      2.561400      4.031413
  H      -0.026974      1.969916      4.307389
  H      -1.924160     -1.514447      2.821064
  H      -4.354252     -0.601415      1.639547
  H      -4.726512     -1.752693      2.909172
  H      -4.919593     -4.141348      0.541333
  H      -5.738853     -2.687543      1.088881
  H      -5.961598     -2.647533     -1.294642
  H      -4.299944     -3.162027     -1.567923
  H      -4.587913     -0.715030     -2.052883
  H      -5.149984     -0.453749     -0.408527
  H      -2.905869      0.010159      0.037618
  H      -2.345989     -0.804648     -1.414668
  H      -2.309819     -2.945902     -0.431699
  H      -1.567953     -1.886809      0.758709
  H     -10.105008     -0.005440      9.740934
  H      -9.548155     -1.024104     11.086980
  H     -11.286118     -0.818236     10.787783
  H     -11.085437     -2.046541      8.604935
  H     -10.533758     -3.062222      9.945711
  H      -8.150491     -2.465577      9.426163
  H      -8.705506     -1.439983      8.078260
  H      -9.004267     -5.336232      6.399906
  H      -7.067411     -6.519693      5.633532
  H      -6.087154     -5.098974      6.026442
  H      -7.945779     -6.894136      3.392741
  H      -9.058965     -5.646029      3.894406
  H      -8.997588     -6.015137      1.353813
  H      -7.345177     -5.396605      1.370112
  H      -8.300441     -3.315656      1.077713
  H      -9.900781     -3.864972      1.567689
  H      -9.458429     -3.500034      3.902929
  H      -8.761721     -2.103660      3.097698
  H      -7.215013     -2.955634      4.778003
  H      -6.514483     -3.123034      3.161409
  H      -4.314332      4.381126      7.081365
  H      -2.548409      4.197489      7.097680
  H      -3.516237      3.606263      8.465658
  H      -4.598968      1.887262      6.942874
  H      -3.630969      2.476045      5.585925
  H      -2.528304      1.185906      8.153456
  H      -1.524968      1.839648      6.834971
  H      -3.928759     -2.469440      5.787117
  H      -0.291117     -2.767945      6.402617
  H      -0.776523     -3.162846      4.740251
  H      -3.159885     -3.543714      7.618744
  H      -2.798549     -5.242043      7.888889
  H      -1.226358     -2.807799      8.828166
  H      -1.842028     -4.179190      9.748583
  H       0.372789     -4.906161      9.660945
  H       0.754996     -3.877520      8.284969
  H      -0.778272     -6.527707      8.087596
  H       0.921805     -6.299145      7.678105
  H      -0.566204     -6.181819      5.647064
  H       0.424416     -4.761831      5.888804
  N      -4.725857     -2.783579      5.210927
  H      -5.454414     -3.094948      5.880886
  H      -5.110714     -1.935270      4.784816
  H      -2.410393     -1.569243      4.877275
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347910153436
  N      -3.036977     -3.718714      2.144229
  C      -2.278534     -4.710897      1.369069
  C      -1.915499     -5.893875      2.241329
  N      -3.087983     -6.293693      3.055354
  C      -4.193983     -6.874814      2.265817
  C      -5.479982     -6.737849      3.052587
  N      -5.634082     -5.351255      3.532396
  Mo     -3.905526     -4.382647      3.834760
  N      -2.702090     -4.954067      5.317207
  C      -2.999972     -6.386302      5.512206
  C      -2.695255     -7.147080      4.218559
  H      -4.056974     -6.538353      5.791900
  H      -2.411755     -6.813562      6.337624
  H      -3.233009     -8.104308      4.177374
  H      -1.621363     -7.361477      4.141702
  H      -6.296851     -7.022979      2.375521
  H      -5.499102     -7.464521      3.888718
  H      -4.278475     -6.299937      1.334488
  H      -3.986044     -7.927295      2.008021
  H      -1.340428     -4.285203      0.977182
  H      -2.858549     -5.041222      0.484853
  H      -1.133586     -5.599193      2.954288
  H      -1.540579     -6.741182      1.641101
  C       0.764111      1.966803      1.612726
  C      -0.423786      2.663595      2.273109
  C      -0.852458      2.027370      3.584860
  O      -1.232699      0.633330      3.404830
  C      -2.525502      0.413751      3.053395
  O      -3.384793      1.268384      2.906258
  N      -2.738171     -0.944419      2.922011
  C      -3.908313     -1.431145      2.205194
  C      -3.557421     -2.607467      1.285837
  C      -4.848357     -3.046142      0.524399
  C      -4.933353     -2.536129     -0.921535
  C      -4.470653     -1.082572     -1.028166
  C      -3.001813     -0.928122     -0.565244
  C      -2.511844     -2.138604      0.246977
  C     -10.195038     -0.918982     10.355295
  C     -10.215100     -2.127899      9.420394
  C      -8.879045     -2.306327      8.729245
  O      -8.982398     -3.466398      7.856050
  C      -7.870357     -3.770183      7.152395
  O      -6.804590     -3.149353      7.230519
  N      -8.079989     -4.846815      6.349664
  C      -7.012106     -5.412083      5.553991
  C      -7.003276     -5.010095      4.048484
  C      -8.124853     -5.788789      3.327253
  C      -8.306934     -5.313622      1.885421
  C      -8.817164     -3.852867      1.848668
  C      -8.637455     -3.166357      3.207888
  C      -7.280570     -3.488394      3.837174
  C      -3.636342      3.663256      7.342759
  C      -3.733058      2.309963      6.639795
  C      -2.597153      1.394807      7.050520
  O      -2.714283      0.169630      6.279276
  C      -1.859322     -0.829690      6.625341
  O      -1.096295     -0.803458      7.577440
  N      -2.040385     -1.888278      5.756406
  C      -1.142338     -3.031317      5.777164
  C      -1.704416     -4.388824      6.268905
  C      -2.363484     -4.261723      7.659862
  C      -1.407949     -3.911323      8.814242
  C      -0.050639     -4.644261      8.719013
  C      -0.114484     -5.823413      7.749056
  C      -0.445222     -5.328372      6.339137
  H       1.641685      1.963312      2.277152
  H       1.049971      2.474012      0.681033
  H       0.526477      0.921909      1.366444
  H      -1.288745      2.687387      1.591990
  H      -0.173125      3.714328      2.493516
  H      -1.697448      2.567112      4.031907
  H      -0.020325      1.984064      4.301193
  H      -1.895359     -1.503317      2.795849
  H      -4.337707     -0.605583      1.624839
  H      -4.696753     -1.752930      2.902718
  H      -4.909153     -4.144528      0.537647
  H      -5.724556     -2.691400      1.092177
  H      -5.966266     -2.642180     -1.285903
  H      -4.311081     -3.167795     -1.576849
  H      -4.584280     -0.720156     -2.059620
  H      -5.133232     -0.453240     -0.411837
  H      -2.884955     -0.002492      0.018559
  H      -2.338763     -0.821299     -1.436678
  H      -2.307370     -2.963191     -0.449002
  H      -1.551435     -1.904469      0.732512
  H      -9.981975      0.009293      9.804394
  H      -9.427855     -1.029457     11.136116
  H     -11.165245     -0.795922     10.854622
  H     -11.001429     -2.007192      8.658653
  H     -10.452977     -3.042731      9.985486
  H      -8.066113     -2.477287      9.450953
  H      -8.616335     -1.428728      8.118800
  H      -8.983701     -5.305019      6.405065
  H      -7.062589     -6.509700      5.626082
  H      -6.066349     -5.098158      6.014795
  H      -7.955097     -6.871763      3.388406
  H      -9.055945     -5.613238      3.889825
  H      -8.993584     -5.981441      1.346385
  H      -7.335810     -5.377181      1.368735
  H      -8.272047     -3.287567      1.076694
  H      -9.878464     -3.824136      1.560882
  H      -9.441817     -3.467913      3.897488
  H      -8.731404     -2.075332      3.098172
  H      -7.200605     -2.946657      4.785882
  H      -6.492161     -3.105489      3.171215
  H      -4.465353      4.319243      7.045719
  H      -2.696422      4.176715      7.090318
  H      -3.672688      3.550766      8.436668
  H      -4.690641      1.821671      6.882097
  H      -3.712249      2.442664      5.546577
  H      -2.632792      1.148888      8.121909
  H      -1.615310      1.847197      6.836872
  H      -3.915984     -2.436073      5.743651
  H      -0.298458     -2.770648      6.430658
  H      -0.746051     -3.182936      4.760222
  H      -3.175149     -3.520340      7.604807
  H      -2.850576     -5.225594      7.874383
  H      -1.242879     -2.826545      8.844715
  H      -1.913316     -4.179951      9.753968
  H       0.274185     -4.979232      9.714611
  H       0.727068     -3.947286      8.363249
  H      -0.868518     -6.553393      8.091967
  H       0.846162     -6.360725      7.727937
  H      -0.567803     -6.176596      5.653860
  H       0.426595     -4.771577      5.958531
  N      -4.721956     -2.780600      5.196605
  H      -5.422217     -3.104419      5.889662
  H      -5.144073     -1.949040      4.772597
  H      -2.379122     -1.588676      4.835095
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.347989884549
  N      -3.023462     -3.707110      2.147396
  C      -2.267782     -4.701396      1.372234
  C      -1.910017     -5.885874      2.244252
  N      -3.086351     -6.283282      3.054125
  C      -4.191435     -6.859185      2.259461
  C      -5.479523     -6.718920      3.042009
  N      -5.630828     -5.333073      3.524456
  Mo     -3.900166     -4.370441      3.833931
  N      -2.705178     -4.948965      5.319571
  C      -3.009947     -6.380587      5.511374
  C      -2.700305     -7.139386      4.217620
  H      -4.068996     -6.530119      5.785195
  H      -2.427788     -6.811644      6.338910
  H      -3.239165     -8.096068      4.172063
  H      -1.625893     -7.354729      4.145495
  H      -6.295373     -6.999706      2.362170
  H      -5.503558     -7.447218      3.876221
  H      -4.270026     -6.282801      1.328745
  H      -3.986434     -7.911919      2.000789
  H      -1.327816     -4.279118      0.981144
  H      -2.848089     -5.029490      0.487153
  H      -1.129534     -5.594299      2.959804
  H      -1.535754     -6.733292      1.643815
  C       0.791289      1.993861      1.565587
  C      -0.390224      2.683629      2.243552
  C      -0.799309      2.040240      3.558064
  O      -1.181816      0.646983      3.377192
  C      -2.479223      0.428735      3.041310
  O      -3.340458      1.283290      2.907811
  N      -2.691755     -0.927939      2.903592
  C      -3.874451     -1.412056      2.206609
  C      -3.542891     -2.594641      1.289159
  C      -4.845724     -3.024183      0.542192
  C      -4.945366     -2.513307     -0.902509
  C      -4.468071     -1.065152     -1.017422
  C      -2.992653     -0.925460     -0.571522
  C      -2.504901     -2.139133      0.237649
  C     -10.166052     -1.007977     10.441354
  C     -10.190517     -2.199084      9.483591
  C      -8.855883     -2.367472      8.787269
  O      -8.964045     -3.508699      7.890204
  C      -7.853671     -3.800580      7.178609
  O      -6.788131     -3.180409      7.262949
  N      -8.066403     -4.862215      6.356119
  C      -7.000384     -5.414303      5.549093
  C      -6.997493     -4.996109      4.048297
  C      -8.118894     -5.769520      3.322028
  C      -8.300710     -5.282557      1.884012
  C      -8.810433     -3.821173      1.858702
  C      -8.633523     -3.146180      3.224083
  C      -7.278103     -3.472493      3.853978
  C      -3.690312      3.661403      7.220092
  C      -3.752017      2.304024      6.520963
  C      -2.627414      1.397768      6.979868
  O      -2.706459      0.169416      6.208617
  C      -1.870146     -0.829635      6.598588
  O      -1.138685     -0.795315      7.574706
  N      -2.018296     -1.892780      5.727609
  C      -1.128072     -3.041310      5.790584
  C      -1.717650     -4.386634      6.284496
  C      -2.404171     -4.240775      7.660561
  C      -1.467766     -3.913193      8.836984
  C      -0.133385     -4.691609      8.783687
  C      -0.202334     -5.860752      7.801625
  C      -0.472419     -5.341845      6.388130
  H       1.677296      1.992403      2.218241
  H       1.062822      2.504893      0.631838
  H       0.554843      0.948595      1.319574
  H      -1.264030      2.707494      1.573368
  H      -0.140388      3.734709      2.465291
  H      -1.637520      2.577323      4.020501
  H       0.043404      1.993100      4.262153
  H      -1.850175     -1.485048      2.763334
  H      -4.309325     -0.587196      1.629009
  H      -4.652051     -1.729106      2.917811
  H      -4.913559     -4.121918      0.555505
  H      -5.712775     -2.664318      1.120503
  H      -5.984861     -2.607690     -1.250909
  H      -4.340749     -3.152455     -1.566747
  H      -4.589417     -0.703907     -2.048580
  H      -5.116582     -0.426936     -0.395140
  H      -2.860353     -0.000794      0.010052
  H      -2.338981     -0.825623     -1.450223
  H      -2.316185     -2.967982     -0.457621
  H      -1.536850     -1.912634      0.711239
  H      -9.951610     -0.070041      9.907792
  H      -9.398007     -1.134997     11.218846
  H     -11.134907     -0.891811     10.944610
  H     -10.977589     -2.061858      8.725456
  H     -10.429978     -3.123754     10.031610
  H      -8.042919     -2.556942      9.504181
  H      -8.590404     -1.478086      8.195350
  H      -8.970531     -5.320168      6.404868
  H      -7.046711     -6.512794      5.609506
  H      -6.054271     -5.101427      6.009276
  H      -7.948467     -6.853337      3.374665
  H      -9.049806     -5.598770      3.886739
  H      -8.987049     -5.945712      1.338941
  H      -7.329201     -5.342131      1.367387
  H      -8.264179     -3.249647      1.092143
  H      -9.871233     -3.789865      1.569712
  H      -9.439267     -3.454261      3.908887
  H      -8.728235     -2.054332      3.123779
  H      -7.203825     -2.942927      4.809870
  H      -6.488323     -3.078657      3.196350
  H      -4.512110      4.310306      6.888801
  H      -2.744978      4.180091      7.000979
  H      -3.767062      3.554151      8.312513
  H      -4.715514      1.812018      6.729641
  H      -3.690302      2.430916      5.428715
  H      -2.705372      1.153845      8.049359
  H      -1.640667      1.856482      6.805744
  H      -3.904500     -2.413161      5.726186
  H      -0.300804     -2.779785      6.464453
  H      -0.705630     -3.210559      4.787220
  H      -3.195772     -3.480023      7.586421
  H      -2.921008     -5.191331      7.864023
  H      -1.267733     -2.834386      8.864166
  H      -2.007015     -4.157436      9.764659
  H       0.144164     -5.045179      9.787060
  H       0.680300     -4.019670      8.462076
  H      -0.988987     -6.569367      8.112991
  H       0.741745     -6.426875      7.806308
  H      -0.579029     -6.176342      5.683577
  H       0.420512     -4.790773      6.050829
  N      -4.717141     -2.772667      5.198214
  H      -5.397974     -3.105649      5.905848
  H      -5.162570     -1.950943      4.779484
  H      -2.315626     -1.596813      4.790836
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348052080190
  N      -3.005572     -3.713502      2.138509
  C      -2.255303     -4.713512      1.365767
  C      -1.905726     -5.898556      2.240218
  N      -3.085887     -6.287759      3.048450
  C      -4.193248     -6.859020      2.253033
  C      -5.482053     -6.709577      3.032858
  N      -5.628129     -5.321266      3.509766
  Mo     -3.891182     -4.368959      3.822663
  N      -2.705414     -4.952722      5.314456
  C      -3.019248     -6.382875      5.505674
  C      -2.706539     -7.143741      4.214203
  H      -4.080459     -6.527101      5.773395
  H      -2.444531     -6.816733      6.336606
  H      -3.247640     -8.099221      4.167258
  H      -1.632446     -7.361943      4.146838
  H      -6.298807     -6.989386      2.352966
  H      -5.510678     -7.434637      3.869979
  H      -4.266849     -6.284420      1.320706
  H      -3.993908     -7.913534      1.997189
  H      -1.312698     -4.297663      0.974168
  H      -2.837072     -5.039814      0.481158
  H      -1.124918     -5.610137      2.956688
  H      -1.535176     -6.749087      1.641731
  C       0.780515      2.063259      1.558301
  C      -0.412070      2.727604      2.243347
  C      -0.808654      2.066363      3.552987
  O      -1.171880      0.669530      3.360451
  C      -2.464969      0.437906      3.016488
  O      -3.337106      1.283474      2.893059
  N      -2.662476     -0.919590      2.871042
  C      -3.848958     -1.414648      2.189199
  C      -3.523822     -2.602321      1.276044
  C      -4.831091     -3.032365      0.537398
  C      -4.939932     -2.524422     -0.908084
  C      -4.457444     -1.079042     -1.032900
  C      -2.979386     -0.942403     -0.595503
  C      -2.490876     -2.154443      0.215763
  C     -10.047624     -0.991437     10.496244
  C     -10.096309     -2.173310      9.528392
  C      -8.771515     -2.351557      8.816076
  O      -8.904873     -3.481143      7.907535
  C      -7.805417     -3.780570      7.181938
  O      -6.731410     -3.175007      7.260260
  N      -8.038922     -4.835872      6.356498
  C      -6.985490     -5.397138      5.539579
  C      -6.992761     -4.983279      4.037785
  C      -8.115322     -5.761297      3.318564
  C      -8.301380     -5.283294      1.878087
  C      -8.807593     -3.820974      1.843670
  C      -8.632232     -3.138788      3.205626
  C      -7.278298     -3.460549      3.841673
  C      -3.785445      3.614037      7.220872
  C      -3.797950      2.270671      6.493081
  C      -2.688266      1.365870      6.989894
  O      -2.715920      0.153646      6.190235
  C      -1.883000     -0.842518      6.593628
  O      -1.174508     -0.811236      7.586578
  N      -2.003652     -1.899794      5.713394
  C      -1.123704     -3.052588      5.798942
  C      -1.730038     -4.391102      6.291767
  C      -2.440497     -4.231065      7.654060
  C      -1.520970     -3.914691      8.846189
  C      -0.207727     -4.730709      8.833382
  C      -0.274960     -5.890943      7.840155
  C      -0.493043     -5.352720      6.424894
  H       1.667860      2.073085      2.209395
  H       1.041117      2.584744      0.627079
  H       0.562190      1.015590      1.305949
  H      -1.286629      2.742357      1.574248
  H      -0.179975      3.780748      2.473267
  H      -1.652739      2.587235      4.023662
  H       0.036914      2.024773      4.253253
  H      -1.815686     -1.468069      2.729922
  H      -4.293935     -0.595996      1.610761
  H      -4.616863     -1.731386      2.911295
  H      -4.898657     -4.130231      0.552757
  H      -5.694854     -2.672268      1.120579
  H      -5.983212     -2.614502     -1.246627
  H      -4.344915     -3.168789     -1.576019
  H      -4.582644     -0.723132     -2.065342
  H      -5.100274     -0.434693     -0.411189
  H      -2.841803     -0.016137     -0.017463
  H      -2.329828     -0.847230     -1.478116
  H      -2.309086     -2.986868     -0.477189
  H      -1.518752     -1.928989      0.681852
  H      -9.827345     -0.051354      9.968695
  H      -9.273347     -1.134303     11.264837
  H     -11.009901     -0.868270     11.010535
  H     -10.889600     -2.019427      8.779976
  H     -10.341448     -3.099998     10.070631
  H      -7.953679     -2.560254      9.522073
  H      -8.500248     -1.459018      8.231619
  H      -8.947764     -5.283840      6.411350
  H      -7.036206     -6.495275      5.604517
  H      -6.033762     -5.086382      5.989112
  H      -7.944118     -6.844665      3.376783
  H      -9.044543     -5.588050      3.885072
  H      -8.991008     -5.948717      1.339916
  H      -7.332138     -5.348386      1.358293
  H      -8.258788     -3.255354      1.074668
  H      -9.867889     -3.788760      1.552548
  H      -9.439784     -3.443091      3.890191
  H      -8.726886     -2.047484      3.099306
  H      -7.213862     -2.931923      4.799274
  H      -6.485938     -3.061630      3.189925
  H      -4.597249      4.261071      6.862549
  H      -2.836441      4.147020      7.059155
  H      -3.914471      3.483967      8.305889
  H      -4.765619      1.765729      6.643906
  H      -3.682477      2.418789      5.407815
  H      -2.818162      1.096972      8.048494
  H      -1.699531      1.838600      6.877392
  H      -3.885376     -2.402974      5.696585
  H      -0.309407     -2.790000      6.488021
  H      -0.679659     -3.230458      4.806097
  H      -3.217166     -3.456626      7.563622
  H      -2.978601     -5.171670      7.850430
  H      -1.293897     -2.841014      8.862860
  H      -2.087466     -4.129611      9.764830
  H       0.025415     -5.098735      9.842913
  H       0.634447     -4.080120      8.543779
  H      -1.086685     -6.582716      8.122311
  H       0.655586     -6.478400      7.867107
  H      -0.577447     -6.175752      5.703290
  H       0.413657     -4.800584      6.128030
  N      -4.704237     -2.765325      5.179155
  H      -5.374406     -3.099858      5.895818
  H      -5.163014     -1.952626      4.757208
  H      -2.304673     -1.611634      4.775742
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348117013746
  N      -3.015164     -3.715720      2.138427
  C      -2.263301     -4.713575      1.364522
  C      -1.909137     -5.897589      2.238896
  N      -3.086672     -6.288936      3.050013
  C      -4.194535     -6.862730      2.256871
  C      -5.482493     -6.716053      3.038536
  N      -5.629168     -5.328663      3.517525
  Mo     -3.894250     -4.372154      3.825621
  N      -2.702903     -4.952593      5.314768
  C      -3.013693     -6.383352      5.507214
  C      -2.703185     -7.144045      4.215137
  H      -4.073761     -6.529606      5.778143
  H      -2.435667     -6.816304      6.336484
  H      -3.243293     -8.100098      4.169898
  H      -1.629130     -7.361128      4.145155
  H      -6.299641     -6.995767      2.359124
  H      -5.509356     -7.442331      3.874720
  H      -4.270832     -6.288333      1.324624
  H      -3.993402     -7.916852      2.000753
  H      -1.322380     -4.295109      0.971466
  H      -2.845529     -5.041461      0.480881
  H      -1.127380     -5.607277      2.953534
  H      -1.538098     -6.747587      1.639914
  C       0.777185      2.051208      1.571987
  C      -0.403819      2.712830      2.279458
  C      -0.791614      2.034953      3.583056
  O      -1.163655      0.642634      3.374126
  C      -2.458944      0.422452      3.032561
  O      -3.324518      1.275409      2.912751
  N      -2.667392     -0.933027      2.881901
  C      -3.854934     -1.416266      2.192951
  C      -3.533684     -2.603547      1.277450
  C      -4.842466     -3.031106      0.540375
  C      -4.950566     -2.523912     -0.905372
  C      -4.465853     -1.079227     -1.030839
  C      -2.986858     -0.945440     -0.595037
  C      -2.500564     -2.158279      0.215755
  C     -10.073446     -0.986126     10.488356
  C     -10.121145     -2.165441      9.517404
  C      -8.794175     -2.344560      8.809427
  O      -8.925382     -3.473581      7.899608
  C      -7.822899     -3.774970      7.179609
  O      -6.749239     -3.169356      7.261747
  N      -8.053718     -4.830259      6.353488
  C      -6.996357     -5.395360      5.543751
  C      -6.995045     -4.986121      4.040570
  C      -8.118166     -5.761923      3.319477
  C      -8.298838     -5.287772      1.877104
  C      -8.796273     -3.822636      1.835984
  C      -8.623356     -3.137560      3.196667
  C      -7.273151     -3.463031      3.838673
  C      -3.787300      3.615774      7.224604
  C      -3.796125      2.275852      6.490356
  C      -2.685540      1.370779      6.984715
  O      -2.717363      0.157897      6.186386
  C      -1.882318     -0.837454      6.586637
  O      -1.169539     -0.804815      7.576465
  N      -2.009649     -1.897091      5.710246
  C      -1.125900     -3.047293      5.789662
  C      -1.723341     -4.388367      6.286533
  C      -2.421385     -4.229966      7.655183
  C      -1.490664     -3.903637      8.835830
  C      -0.172639     -4.711865      8.812507
  C      -0.242591     -5.875859      7.824077
  C      -0.481422     -5.344304      6.409238
  H       1.671536      2.045002      2.213583
  H       1.031421      2.584969      0.645963
  H       0.548246      1.009024      1.306034
  H      -1.284953      2.742503      1.619782
  H      -0.163111      3.761005      2.522333
  H      -1.628714      2.553326      4.068750
  H       0.059163      1.978993      4.275941
  H      -1.825518     -1.488774      2.738564
  H      -4.291476     -0.591948      1.616295
  H      -4.628783     -1.731402      2.909767
  H      -4.913383     -4.128804      0.557104
  H      -5.704773     -2.667655      1.123782
  H      -5.993946     -2.612577     -1.244169
  H      -4.356459     -3.169435     -1.573035
  H      -4.591348     -0.723422     -2.063234
  H      -5.107035     -0.433682     -0.408667
  H      -2.845443     -0.019393     -0.017099
  H      -2.338128     -0.852292     -1.478581
  H      -2.321988     -2.991892     -0.476676
  H      -1.527207     -1.934654      0.680039
  H      -9.849408     -0.045123      9.964000
  H      -9.302028     -1.132730     11.259080
  H     -11.037265     -0.862401     10.999724
  H     -10.911671     -2.008280      8.766734
  H     -10.369794     -3.092956     10.056715
  H      -7.979176     -2.554784      9.518257
  H      -8.519826     -1.451820      8.226862
  H      -8.963074     -5.277531      6.404969
  H      -7.049170     -6.493278      5.611288
  H      -6.046601     -5.085200      5.997855
  H      -7.950603     -6.845509      3.380900
  H      -9.048658     -5.584274      3.882485
  H      -8.991781     -5.951144      1.340593
  H      -7.329448     -5.360892      1.358739
  H      -8.240242     -3.262549      1.068017
  H      -9.854937     -3.784901      1.539606
  H      -9.434597     -3.437151      3.879047
  H      -8.713394     -2.046196      3.087065
  H      -7.209895     -2.931097      4.794749
  H      -6.476446     -3.069429      3.189025
  H      -4.599717      4.262761      6.867722
  H      -2.839127      4.151544      7.067032
  H      -3.917959      3.480558      8.308787
  H      -4.763073      1.768287      6.637022
  H      -3.679761      2.429784      5.405940
  H      -2.812565      1.103398      8.044144
  H      -1.696705      1.842553      6.868500
  H      -3.885568     -2.408257      5.703926
  H      -0.308097     -2.782003      6.473632
  H      -0.687425     -3.223314      4.794114
  H      -3.203335     -3.459831      7.572201
  H      -2.952692     -5.172618      7.859314
  H      -1.269635     -2.828372      8.844154
  H      -2.045825     -4.116270      9.761891
  H       0.073831     -5.074503      9.820774
  H       0.661509     -4.056845      8.510384
  H      -1.046466     -6.572317      8.118115
  H       0.692474     -6.456332      7.842119
  H      -0.570569     -6.170762      5.691840
  H       0.418705     -4.789256      6.097858
  N      -4.702601     -2.764794      5.181044
  H      -5.378869     -3.094951      5.894587
  H      -5.150386     -1.947746      4.756364
  H      -2.315974     -1.610253      4.773961
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348148225964
  N      -3.013311     -3.719106      2.133934
  C      -2.259869     -4.719179      1.364206
  C      -1.908548     -5.901770      2.241723
  N      -3.087756     -6.290069      3.051823
  C      -4.195035     -6.864343      2.258305
  C      -5.483752     -6.715077      3.037987
  N      -5.628841     -5.327103      3.515111
  Mo     -3.894221     -4.371101      3.822797
  N      -2.705488     -4.950402      5.315112
  C      -3.019045     -6.380124      5.509153
  C      -2.707134     -7.143376      4.219144
  H      -4.079816     -6.524369      5.778614
  H      -2.443057     -6.813026      6.340079
  H      -3.248225     -8.098876      4.174807
  H      -1.633213     -7.361670      4.151545
  H      -6.300455     -6.994555      2.358092
  H      -5.512389     -7.440233      3.875126
  H      -4.269249     -6.291829      1.324744
  H      -3.994520     -7.919227      2.004792
  H      -1.317761     -4.302022      0.972466
  H      -2.840085     -5.048741      0.479900
  H      -1.127680     -5.610948      2.957085
  H      -1.537419     -6.753397      1.645144
  C       0.757766      2.086385      1.561127
  C      -0.419872      2.731204      2.289432
  C      -0.793419      2.031357      3.585332
  O      -1.160491      0.640063      3.359932
  C      -2.456014      0.419194      3.020856
  O      -3.321462      1.271852      2.898202
  N      -2.663952     -0.936303      2.867968
  C      -3.851094     -1.418098      2.177133
  C      -3.528588     -2.609468      1.267264
  C      -4.834842     -3.039182      0.527284
  C      -4.937512     -2.537005     -0.920468
  C      -4.451797     -1.092806     -1.048522
  C      -2.974033     -0.958457     -0.608139
  C      -2.491355     -2.169178      0.207530
  C     -10.055673     -0.987709     10.504873
  C     -10.108748     -2.162267      9.528445
  C      -8.783890     -2.341226      8.816522
  O      -8.918968     -3.467013      7.903099
  C      -7.817903     -3.768808      7.181303
  O      -6.744295     -3.162893      7.261935
  N      -8.050883     -4.822009      6.353278
  C      -6.994434     -5.389424      5.543596
  C      -6.993630     -4.981783      4.039928
  C      -8.119843     -5.755911      3.321722
  C      -8.305200     -5.282394      1.879835
  C      -8.796275     -3.815030      1.838875
  C      -8.618728     -3.130017      3.198906
  C      -7.267970     -3.458421      3.837988
  C      -3.806261      3.605761      7.239008
  C      -3.804599      2.271160      6.495004
  C      -2.689017      1.370014      6.985324
  O      -2.717358      0.158500      6.184526
  C      -1.884736     -0.837496      6.588119
  O      -1.179795     -0.805755      7.583676
  N      -2.006576     -1.896925      5.710257
  C      -1.124739     -3.048228      5.795968
  C      -1.727882     -4.388043      6.290078
  C      -2.426939     -4.228037      7.658020
  C      -1.495466     -3.907470      8.839396
  C      -0.184552     -4.727855      8.820944
  C      -0.257767     -5.887429      7.827571
  C      -0.489524     -5.348230      6.414540
  H       1.657899      2.073639      2.194464
  H       1.001491      2.636119      0.641660
  H       0.530543      1.047735      1.280115
  H      -1.306812      2.767008      1.638028
  H      -0.181914      3.776573      2.546701
  H      -1.628911      2.538027      4.085884
  H       0.062634      1.969492      4.271123
  H      -1.822891     -1.493276      2.723317
  H      -4.283553     -0.594166      1.596820
  H      -4.628574     -1.729521      2.891383
  H      -4.906782     -4.136692      0.548127
  H      -5.698961     -2.672770      1.105997
  H      -5.979669     -2.626369     -1.262966
  H      -4.341295     -3.184872     -1.583963
  H      -4.573615     -0.740253     -2.082484
  H      -5.094870     -0.445151     -0.430509
  H      -2.833286     -0.031036     -0.032085
  H      -2.322296     -0.868231     -1.489767
  H      -2.311586     -3.005729     -0.481037
  H      -1.519248     -1.944487      0.673855
  H      -9.830509     -0.044770      9.984504
  H      -9.282764     -1.139960     11.272977
  H     -11.017943     -0.864106     11.019192
  H     -10.900818     -1.999707      8.780561
  H     -10.358231     -3.091661     10.064123
  H      -7.967688     -2.555719      9.522672
  H      -8.509147     -1.446919      8.236642
  H      -8.960677     -5.268311      6.405413
  H      -7.048378     -6.487256      5.612123
  H      -6.043998     -5.079954      5.996979
  H      -7.952926     -6.839581      3.382526
  H      -9.048632     -5.577583      3.887427
  H      -9.004073     -5.943396      1.348072
  H      -7.339021     -5.360938      1.356202
  H      -8.238561     -3.257797      1.070022
  H      -9.855055     -3.772558      1.543662
  H      -9.428901     -3.428019      3.883262
  H      -8.706754     -2.038495      3.089188
  H      -7.200866     -2.926249      4.793835
  H      -6.471610     -3.066953      3.186942
  H      -4.622092      4.249817      6.884640
  H      -2.861330      4.148987      7.087506
  H      -3.938506      3.462163      8.321917
  H      -4.768403      1.755957      6.635739
  H      -3.687860      2.433894      5.411985
  H      -2.812933      1.100362      8.044550
  H      -1.702346      1.846117      6.868103
  H      -3.880558     -2.400278      5.694558
  H      -0.310401     -2.785358      6.485200
  H      -0.681521     -3.225296      4.802970
  H      -3.204659     -3.453227      7.576804
  H      -2.964379     -5.167607      7.859685
  H      -1.264256     -2.834247      8.843495
  H      -2.054447     -4.110166      9.765368
  H       0.053415     -5.096393      9.829028
  H       0.656211     -4.078610      8.524650
  H      -1.066429     -6.580981      8.116455
  H       0.674241     -6.472674      7.845821
  H      -0.577215     -6.170125      5.691726
  H       0.413571     -4.794185      6.109867
  N      -4.697888     -2.756363      5.172826
  H      -5.375882     -3.081230      5.887419
  H      -5.139679     -1.938310      4.744384
  H      -2.300583     -1.607948      4.770227
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348177290946
  N      -3.011576     -3.723079      2.131952
  C      -2.259798     -4.725445      1.363073
  C      -1.909538     -5.907771      2.241392
  N      -3.088507     -6.293809      3.052870
  C      -4.196910     -6.868416      2.261070
  C      -5.484963     -6.716243      3.041200
  N      -5.627299     -5.327255      3.515597
  Mo     -3.891950     -4.373106      3.822128
  N      -2.703066     -4.952232      5.315101
  C      -3.019382     -6.381084      5.510213
  C      -2.707783     -7.145901      4.221181
  H      -4.080537     -6.523467      5.779285
  H      -2.444604     -6.814536      6.341771
  H      -3.248978     -8.101447      4.178089
  H      -1.633833     -7.364277      4.153831
  H      -6.302603     -6.995804      2.362423
  H      -5.514071     -7.439720      3.879833
  H      -4.270852     -6.297680      1.326374
  H      -3.997643     -7.924019      2.009567
  H      -1.317331     -4.310116      0.970472
  H      -2.840945     -5.055235      0.479408
  H      -1.127770     -5.617382      2.955954
  H      -1.539933     -6.760357      1.645282
  C       0.739054      2.132308      1.561716
  C      -0.433065      2.753918      2.318813
  C      -0.786923      2.022971      3.602877
  O      -1.149993      0.634384      3.354169
  C      -2.446344      0.414642      3.016860
  O      -3.313274      1.267090      2.903384
  N      -2.654599     -0.940062      2.859409
  C      -3.843641     -1.419581      2.170388
  C      -3.524909     -2.613807      1.262841
  C      -4.832364     -3.042841      0.525027
  C      -4.936506     -2.542382     -0.923166
  C      -4.448665     -1.099195     -1.053839
  C      -2.970274     -0.966431     -0.615010
  C      -2.488193     -2.177201      0.200970
  C     -10.032228     -0.979277     10.521503
  C     -10.091894     -2.148547      9.539101
  C      -8.769687     -2.328056      8.822336
  O      -8.910618     -3.449456      7.904427
  C      -7.811873     -3.752176      7.179621
  O      -6.736435     -3.149541      7.260486
  N      -8.047823     -4.805224      6.352143
  C      -6.992233     -5.377895      5.544932
  C      -6.991020     -4.976562      4.039544
  C      -8.119594     -5.750710      3.325371
  C      -8.306982     -5.283366      1.881829
  C      -8.788412     -3.812803      1.833814
  C      -8.609938     -3.123241      3.191199
  C      -7.260771     -3.453225      3.832619
  C      -3.846259      3.583412      7.230375
  C      -3.824504      2.254054      6.477459
  C      -2.702170      1.362068      6.969286
  O      -2.716891      0.152381      6.165272
  C      -1.881472     -0.839633      6.573169
  O      -1.182119     -0.803406      7.572729
  N      -1.993023     -1.900214      5.695982
  C      -1.116249     -3.053731      5.793897
  C      -1.726591     -4.389933      6.290616
  C      -2.427850     -4.222922      7.656437
  C      -1.495987     -3.908215      8.838758
  C      -0.198587     -4.750670      8.833426
  C      -0.276420     -5.904235      7.833111
  C      -0.492410     -5.354664      6.421782
  H       1.647036      2.109900      2.183418
  H       0.968537      2.704173      0.652097
  H       0.513867      1.099235      1.259621
  H      -1.327998      2.799955      1.679193
  H      -0.197173      3.794429      2.597082
  H      -1.618275      2.513930      4.125695
  H       0.078241      1.950867      4.276400
  H      -1.814666     -1.498206      2.713699
  H      -4.274218     -0.595577      1.588650
  H      -4.621767     -1.727656      2.885113
  H      -4.905404     -4.140201      0.547373
  H      -5.695454     -2.674963      1.104377
  H      -5.979350     -2.630240     -1.263934
  H      -4.342681     -3.192104     -1.586973
  H      -4.570939     -0.748326     -2.088347
  H      -5.090261     -0.449543     -0.436386
  H      -2.827723     -0.039046     -0.039557
  H      -2.319251     -0.877440     -1.497311
  H      -2.311121     -3.015004     -0.486659
  H      -1.514929     -1.953424      0.665321
  H      -9.805125     -0.034409     10.005521
  H      -9.258025     -1.138030     11.287020
  H     -10.992784     -0.855069     11.038805
  H     -10.885616     -1.979381      8.794462
  H     -10.342905     -3.079892     10.070561
  H      -7.951932     -2.548243      9.524940
  H      -8.494099     -1.431889      8.245621
  H      -8.958375     -5.249977      6.405836
  H      -7.047121     -6.475377      5.618308
  H      -6.041456     -5.067093      5.996720
  H      -7.954224     -6.834487      3.389814
  H      -9.047361     -5.568779      3.891700
  H      -9.012657     -5.942853      1.357175
  H      -7.343795     -5.371841      1.354252
  H      -8.224796     -3.262414      1.064380
  H      -9.846018     -3.764210      1.535393
  H      -9.421401     -3.416484      3.876108
  H      -8.694651     -2.031904      3.077116
  H      -7.193479     -2.918669      4.787220
  H      -6.462402     -3.065297      3.181923
  H      -4.666440      4.220933      6.874218
  H      -2.906234      4.137824      7.089314
  H      -3.984656      3.431248      8.311341
  H      -4.783279      1.726807      6.607666
  H      -3.702684      2.425137      5.396393
  H      -2.827239      1.088872      8.027496
  H      -1.719484      1.847380      6.856853
  H      -3.873848     -2.401054      5.690634
  H      -0.306390     -2.790697      6.488477
  H      -0.665944     -3.236731      4.805210
  H      -3.198381     -3.440913      7.574039
  H      -2.974858     -5.157144      7.857435
  H      -1.247233     -2.838891      8.832574
  H      -2.062442     -4.090338      9.764438
  H       0.020853     -5.128271      9.842312
  H       0.655554     -4.113178      8.549922
  H      -1.093866     -6.591562      8.112421
  H       0.649758     -6.498444      7.854848
  H      -0.573875     -6.170163      5.691120
  H       0.415505     -4.800831      6.131315
  N      -4.692430     -2.753497      5.168446
  H      -5.372557     -3.074845      5.882807
  H      -5.129425     -1.934922      4.736392
  H      -2.286410     -1.616339      4.754114
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348202532190
  N      -3.009663     -3.728947      2.131143
  C      -2.260098     -4.734032      1.363145
  C      -1.911078     -5.916159      2.242142
  N      -3.089841     -6.299826      3.054951
  C      -4.199319     -6.874224      2.264682
  C      -5.486697     -6.718720      3.045185
  N      -5.626000     -5.328717      3.517219
  Mo     -3.889353     -4.377053      3.822775
  N      -2.700268     -4.956339      5.316217
  C      -3.019345     -6.384246      5.512361
  C      -2.709246     -7.150923      4.224136
  H      -4.080817     -6.524329      5.781607
  H      -2.445439     -6.818255      6.344158
  H      -3.251183     -8.106083      4.182541
  H      -1.635522     -7.370108      4.156461
  H      -6.305238     -6.997870      2.367327
  H      -5.516743     -7.440653      3.885082
  H      -4.272815     -6.305023      1.329008
  H      -4.001573     -7.930533      2.014965
  H      -1.317137     -4.320825      0.969640
  H      -2.842413     -5.063863      0.480207
  H      -1.128210     -5.626410      2.955796
  H      -1.543270     -6.769740      1.646377
  C       0.704266      2.191352      1.560491
  C      -0.465794      2.785865      2.342212
  C      -0.798628      2.025773      3.614714
  O      -1.150756      0.637905      3.346424
  C      -2.447549      0.412444      3.013876
  O      -3.319925      1.260425      2.909569
  N      -2.649987     -0.942493      2.852296
  C      -3.839305     -1.424635      2.165552
  C      -3.521400     -2.620717      1.259846
  C      -4.829370     -3.050800      0.523939
  C      -4.934739     -2.553545     -0.925229
  C      -4.446545     -1.110829     -1.059597
  C      -2.968038     -0.977170     -0.621639
  C      -2.485142     -2.186457      0.196364
  C     -10.017259     -0.950987     10.512182
  C     -10.081312     -2.121395      9.531341
  C      -8.759925     -2.306443      8.814456
  O      -8.904278     -3.429853      7.899586
  C      -7.806324     -3.738203      7.176028
  O      -6.729449     -3.137833      7.254587
  N      -8.045594     -4.792024      6.350647
  C      -6.991786     -5.371062      5.545764
  C      -6.989480     -4.974201      4.039147
  C      -8.118345     -5.749474      3.327138
  C      -8.306255     -5.287646      1.881933
  C      -8.780306     -3.814668      1.827383
  C      -8.604971     -3.121830      3.183298
  C      -7.257246     -3.451072      3.827970
  C      -3.858082      3.564340      7.242816
  C      -3.830852      2.236639      6.487190
  C      -2.699070      1.352143      6.970606
  O      -2.712585      0.142329      6.166898
  C      -1.872709     -0.847536      6.571497
  O      -1.171316     -0.810069      7.569853
  N      -1.981549     -1.906369      5.693026
  C      -1.108219     -3.061507      5.791729
  C      -1.722824     -4.395069      6.290543
  C      -2.422952     -4.222929      7.656219
  C      -1.488113     -3.912794      8.837028
  C      -0.203775     -4.775700      8.841417
  C      -0.286644     -5.922632      7.833552
  C      -0.491350     -5.363166      6.424645
  H       1.618730      2.164359      2.172383
  H       0.919098      2.784529      0.661025
  H       0.485975      1.162856      1.238606
  H      -1.367745      2.837180      1.713070
  H      -0.236063      3.822454      2.639846
  H      -1.628737      2.497906      4.156707
  H       0.075074      1.949918      4.276814
  H      -1.808676     -1.497920      2.705277
  H      -4.271448     -0.602403      1.582404
  H      -4.616725     -1.731073      2.881673
  H      -4.902410     -4.148088      0.548555
  H      -5.692001     -2.681889      1.103374
  H      -5.977776     -2.641776     -1.265086
  H      -4.341691     -3.204912     -1.588118
  H      -4.569196     -0.762624     -2.094985
  H      -5.087886     -0.459509     -0.443637
  H      -2.825550     -0.048778     -0.048108
  H      -2.317402     -0.889543     -1.504312
  H      -2.308743     -3.025368     -0.489971
  H      -1.511501     -1.961987      0.659487
  H      -9.786379     -0.007701      9.995023
  H      -9.243968     -1.111589     11.278231
  H     -10.977497     -0.822308     11.028957
  H     -10.874651     -1.950309      8.786744
  H     -10.335473     -3.051173     10.063984
  H      -7.942361     -2.527124      9.517090
  H      -8.482221     -1.412559      8.235217
  H      -8.957039     -5.234664      6.406735
  H      -7.049773     -6.468098      5.622818
  H      -6.040111     -5.061447      5.996472
  H      -7.953113     -6.833211      3.394763
  H      -9.046084     -5.565544      3.892871
  H      -9.016980     -5.946245      1.362988
  H      -7.345211     -5.384394      1.351888
  H      -8.209839     -3.269211      1.059561
  H      -9.836008     -3.761396      1.523225
  H      -9.417924     -3.413158      3.867244
  H      -8.688865     -2.030760      3.066090
  H      -7.190932     -2.914386      4.781292
  H      -6.457430     -3.065340      3.177713
  H      -4.684113      4.197169      6.891824
  H      -2.922364      4.124916      7.097851
  H      -3.989947      3.409259      8.324157
  H      -4.784669      1.701422      6.621448
  H      -3.716735      2.410566      5.405693
  H      -2.813550      1.079316      8.030020
  H      -1.720242      1.843102      6.849885
  H      -3.865750     -2.402983      5.688158
  H      -0.298114     -2.800712      6.486767
  H      -0.657820     -3.246646      4.803440
  H      -3.188236     -3.435576      7.574548
  H      -2.976217     -5.153350      7.858134
  H      -1.223093     -2.847460      8.820604
  H      -2.058834     -4.075655      9.763583
  H      -0.001493     -5.163065      9.850117
  H       0.662843     -4.149463      8.571137
  H      -1.110016     -6.605849      8.105478
  H       0.634968     -6.523927      7.856157
  H      -0.568399     -6.172609      5.686914
  H       0.420011     -4.808878      6.145912
  N      -4.685629     -2.751199      5.165093
  H      -5.369529     -3.066469      5.878321
  H      -5.115827     -1.931042      4.728816
  H      -2.281325     -1.624329      4.752874
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348223458864
  N      -3.007006     -3.732321      2.127900
  C      -2.260226     -4.740487      1.361202
  C      -1.912314     -5.921760      2.241536
  N      -3.091029     -6.302772      3.055611
  C      -4.201745     -6.877027      2.267101
  C      -5.488273     -6.717954      3.048494
  N      -5.625003     -5.326590      3.517590
  Mo     -3.886774     -4.377389      3.821054
  N      -2.697659     -4.956300      5.314781
  C      -3.019322     -6.383352      5.512970
  C      -2.710546     -7.152403      4.225943
  H      -4.081092     -6.521188      5.782275
  H      -2.446300     -6.817155      6.345261
  H      -3.252872     -8.107395      4.186028
  H      -1.636963     -7.372012      4.158130
  H      -6.307944     -6.997414      2.372089
  H      -5.518568     -7.437961      3.890054
  H      -4.275164     -6.309429      1.330416
  H      -4.005625     -7.934073      2.019241
  H      -1.316859     -4.329681      0.966087
  H      -2.844038     -5.070803      0.479429
  H      -1.128431     -5.632032      2.954170
  H      -1.546112     -6.776661      1.646644
  C       0.694052      2.227989      1.571730
  C      -0.480507      2.807263      2.358118
  C      -0.809685      2.032276      3.622401
  O      -1.152754      0.644238      3.343275
  C      -2.449114      0.413154      3.012050
  O      -3.326339      1.256854      2.913813
  N      -2.644779     -0.941778      2.842897
  C      -3.833530     -1.426953      2.157161
  C      -3.516666     -2.625429      1.254481
  C      -4.825554     -3.055360      0.519896
  C      -4.931504     -2.561225     -0.930308
  C      -4.440584     -1.119860     -1.068752
  C      -2.961863     -0.987549     -0.631649
  C      -2.480202     -2.195403      0.189599
  C     -10.000108     -0.932515     10.512053
  C     -10.066619     -2.104989      9.533833
  C      -8.747247     -2.290849      8.813534
  O      -8.893200     -3.417071      7.902393
  C      -7.797047     -3.726699      7.176583
  O      -6.719491     -3.126978      7.251997
  N      -8.038201     -4.782434      6.354350
  C      -6.986429     -5.363745      5.548698
  C      -6.987435     -4.969886      4.041132
  C      -8.117974     -5.746345      3.333231
  C      -8.308206     -5.289652      1.886683
  C      -8.776675     -3.814937      1.827134
  C      -8.603599     -3.119650      3.181995
  C      -7.255881     -3.447017      3.827656
  C      -3.883693      3.544649      7.248055
  C      -3.850482      2.217554      6.491659
  C      -2.707740      1.342664      6.966487
  O      -2.714851      0.133955      6.161155
  C      -1.871361     -0.853296      6.565506
  O      -1.172921     -0.815522      7.565915
  N      -1.972523     -1.909706      5.683924
  C      -1.100699     -3.065350      5.786664
  C      -1.719214     -4.395931      6.288043
  C      -2.420052     -4.218516      7.652795
  C      -1.484190     -3.915726      8.834189
  C      -0.214938     -4.801251      8.849840
  C      -0.302056     -5.939400      7.832060
  C      -0.490486     -5.367204      6.426293
  H       1.607480      2.199021      2.185151
  H       0.907145      2.832835      0.679681
  H       0.482738      1.202094      1.237408
  H      -1.381923      2.861285      1.728578
  H      -0.256019      3.841481      2.667721
  H      -1.642887      2.493745      4.168825
  H       0.064911      1.956082      4.283309
  H      -1.800868     -1.492673      2.694791
  H      -4.267137     -0.607216      1.571579
  H      -4.610246     -1.731018      2.874954
  H      -4.899446     -4.152598      0.546610
  H      -5.687490     -2.684884      1.099304
  H      -5.974985     -2.648326     -1.269041
  H      -4.340236     -3.215335     -1.592145
  H      -4.562949     -0.774168     -2.105007
  H      -5.080528     -0.465681     -0.454418
  H      -2.818265     -0.057722     -0.060915
  H      -2.311318     -0.903117     -1.514730
  H      -2.305348     -3.035998     -0.495095
  H      -1.505931     -1.971614      0.651720
  H      -9.770549      0.009694      9.992320
  H      -9.224945     -1.091453     11.276534
  H     -10.959098     -0.802739     11.030918
  H     -10.862176     -1.935700      8.791199
  H     -10.318847     -3.033812     10.069080
  H      -7.927198     -2.508382      9.514245
  H      -8.472410     -1.398504      8.230587
  H      -8.949055     -5.225699      6.414804
  H      -7.044799     -6.460534      5.628342
  H      -6.033554     -5.053445      5.996476
  H      -7.953520     -6.829988      3.403969
  H      -9.044637     -5.560119      3.899876
  H      -9.023488     -5.947697      1.373312
  H      -7.349481     -5.393118      1.353768
  H      -8.201067     -3.273086      1.060643
  H      -9.830902     -3.758336      1.518563
  H      -9.416934     -3.410390      3.865742
  H      -8.688120     -2.028855      3.062683
  H      -7.189519     -2.909081      4.780085
  H      -6.456379     -3.062011      3.176450
  H      -4.716742      4.171292      6.902643
  H      -2.953225      4.112347      7.097179
  H      -4.007367      3.387836      8.330082
  H      -4.798368      1.673484      6.632502
  H      -3.745598      2.392985      5.409366
  H      -2.812430      1.067585      8.026229
  H      -1.734053      1.842437      6.839792
  H      -3.860124     -2.397181      5.679231
  H      -0.291578     -2.804631      6.482720
  H      -0.649110     -3.253768      4.799561
  H      -3.179340     -3.425451      7.570322
  H      -2.980231     -5.145036      7.854343
  H      -1.201259     -2.855123      8.810544
  H      -2.060847     -4.061124      9.759879
  H      -0.034537     -5.200839      9.857947
  H       0.666731     -4.188504      8.598401
  H      -1.132740     -6.617636      8.093366
  H       0.613868     -6.549442      7.857038
  H      -0.561367     -6.168965      5.679424
  H       0.425150     -4.812016      6.163767
  N      -4.681691     -2.747488      5.159955
  H      -5.364645     -3.059518      5.875283
  H      -5.112861     -1.928951      4.721363
  H      -2.272802     -1.628961      4.743877
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348249561887
  N      -3.003672     -3.736346      2.128350
  C      -2.259982     -4.747163      1.361910
  C      -1.912742     -5.928433      2.242144
  N      -3.090880     -6.307663      3.057827
  C      -4.203855     -6.880639      2.271564
  C      -5.488772     -6.718086      3.055345
  N      -5.621721     -5.325731      3.523146
  Mo     -3.881238     -4.380288      3.823489
  N      -2.690372     -4.960011      5.315431
  C      -3.014242     -6.386556      5.514928
  C      -2.709428     -7.157200      4.227971
  H      -4.075924     -6.522170      5.785786
  H      -2.440762     -6.820792      6.346416
  H      -3.253139     -8.111530      4.189750
  H      -1.636217     -7.378243      4.157989
  H      -6.310273     -6.996610      2.380945
  H      -5.518907     -7.437016      3.897737
  H      -4.278072     -6.313739      1.334557
  H      -4.010018     -7.938203      2.024317
  H      -1.316321     -4.338612      0.965145
  H      -2.845657     -5.077136      0.481242
  H      -1.127384     -5.639681      2.953512
  H      -1.548597     -6.783944      1.646818
  C       0.668197      2.277070      1.580468
  C      -0.512117      2.838578      2.370740
  C      -0.835625      2.049123      3.627362
  O      -1.164225      0.659735      3.337570
  C      -2.459889      0.417620      3.010516
  O      -3.345929      1.253026      2.921483
  N      -2.643218     -0.937753      2.833621
  C      -3.831168     -1.430491      2.151766
  C      -3.513399     -2.631376      1.253253
  C      -4.823487     -3.062487      0.520604
  C      -4.930686     -2.572590     -0.930866
  C      -4.438724     -1.132051     -1.074191
  C      -2.959828     -0.999152     -0.638424
  C      -2.477760     -2.204317      0.186691
  C     -10.008878     -0.892632     10.484639
  C     -10.070583     -2.074760      9.517713
  C      -8.750667     -2.261363      8.798692
  O      -8.890932     -3.398337      7.900086
  C      -7.793729     -3.709656      7.176511
  O      -6.718726     -3.104435      7.245413
  N      -8.032014     -4.771189      6.360840
  C      -6.979700     -5.353315      5.556576
  C      -6.982763     -4.964563      4.047581
  C      -8.116438     -5.741393      3.345183
  C      -8.309719     -5.292074      1.896609
  C      -8.767106     -3.813918      1.829174
  C      -8.596481     -3.114962      3.182281
  C      -7.249309     -3.441842      3.829203
  C      -3.900246      3.515963      7.267543
  C      -3.863838      2.190040      6.509148
  C      -2.706034      1.326374      6.967565
  O      -2.708488      0.120133      6.158638
  C      -1.859377     -0.864636      6.558507
  O      -1.160330     -0.827814      7.558470
  N      -1.957130     -1.918218      5.673607
  C      -1.086148     -3.074612      5.776571
  C      -1.706634     -4.401877      6.284048
  C      -2.402614     -4.219095      7.650789
  C      -1.460454     -3.927323      8.829409
  C      -0.212003     -4.842712      8.854443
  C      -0.306689     -5.966939      7.821683
  C      -0.480974     -5.377046      6.421544
  H       1.580120      2.247671      2.196071
  H       0.878790      2.894270      0.696388
  H       0.465994      1.253646      1.233377
  H      -1.413078      2.893132      1.740537
  H      -0.295132      3.870908      2.692092
  H      -1.674293      2.497344      4.176241
  H       0.039670      1.976560      4.287949
  H      -1.794420     -1.479769      2.681046
  H      -4.269821     -0.615436      1.563219
  H      -4.605058     -1.733495      2.873067
  H      -4.897892     -4.159588      0.550232
  H      -5.684538     -2.690314      1.100139
  H      -5.974502     -2.660074     -1.268359
  H      -4.340353     -3.229116     -1.591145
  H      -4.561472     -0.789343     -2.111423
  H      -5.077872     -0.475457     -0.461550
  H      -2.815936     -0.067370     -0.071195
  H      -2.309888     -0.917863     -1.522131
  H      -2.303428     -3.046526     -0.496114
  H      -1.503162     -1.979789      0.647711
  H      -9.782973      0.045418      9.955853
  H      -9.233205     -1.041219     11.250653
  H     -10.968429     -0.761562     11.002117
  H     -10.867227     -1.916225      8.773881
  H     -10.318276     -2.999591     10.061952
  H      -7.928909     -2.466176      9.501199
  H      -8.481342     -1.374154      8.205420
  H      -8.940452     -5.218499      6.426840
  H      -7.037084     -6.449829      5.639738
  H      -6.026676     -5.040697      6.002369
  H      -7.954890     -6.825218      3.420832
  H      -9.041331     -5.550320      3.913034
  H      -9.033124     -5.947928      1.391864
  H      -7.354982     -5.407617      1.359107
  H      -8.182409     -3.278604      1.064976
  H      -9.818780     -3.750499      1.513470
  H      -9.410953     -3.403208      3.865663
  H      -8.680033     -2.024472      3.059608
  H      -7.180881     -2.900731      4.779518
  H      -6.449918     -3.060750      3.175510
  H      -4.742958      4.135613      6.933086
  H      -2.976697      4.091890      7.105765
  H      -4.009220      3.356550      8.350752
  H      -4.803807      1.635639      6.662265
  H      -3.775101      2.368119      5.425786
  H      -2.794717      1.047057      8.027553
  H      -1.739358      1.837163      6.830653
  H      -3.849996     -2.400675      5.681702
  H      -0.274355     -2.813221      6.469022
  H      -0.638425     -3.266752      4.788419
  H      -3.154526     -3.418938      7.570689
  H      -2.970397     -5.140687      7.853705
  H      -1.153682     -2.873601      8.796598
  H      -2.040480     -4.050843      9.756125
  H      -0.059509     -5.260595      9.859818
  H       0.688986     -4.248516      8.629130
  H      -1.144624     -6.640185      8.071569
  H       0.602628     -6.587053      7.845059
  H      -0.548026     -6.168640      5.663273
  H       0.438434     -4.820721      6.175496
  N      -4.672162     -2.746384      5.160799
  H      -5.360108     -3.051735      5.874090
  H      -5.095974     -1.925158      4.719874
  H      -2.261108     -1.638298      4.734905
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348273494759
  N      -3.000733     -3.742363      2.125598
  C      -2.259098     -4.757207      1.362470
  C      -1.914223     -5.936730      2.245717
  N      -3.092971     -6.311874      3.062327
  C      -4.207906     -6.884365      2.278502
  C      -5.491480     -6.716801      3.063704
  N      -5.620819     -5.322699      3.527579
  Mo     -3.877958     -4.380657      3.823389
  N      -2.686602     -4.958547      5.315327
  C      -3.013216     -6.384130      5.519227
  C      -2.712387     -7.159332      4.234182
  H      -4.074914     -6.516441      5.791580
  H      -2.439617     -6.817018      6.351110
  H      -3.258718     -8.112224      4.199179
  H      -1.639985     -7.383588      4.163194
  H      -6.314754     -6.995637      2.391663
  H      -5.521644     -7.433085      3.908294
  H      -4.282243     -6.319597      1.340249
  H      -4.016602     -7.942939      2.033745
  H      -1.314443     -4.351898      0.964580
  H      -2.845272     -5.088509      0.482685
  H      -1.128343     -5.647643      2.956359
  H      -1.551545     -6.794292      1.652370
  C       0.643413      2.314109      1.598983
  C      -0.543361      2.861537      2.389279
  C      -0.865245      2.061529      3.639569
  O      -1.179380      0.671082      3.338910
  C      -2.473090      0.418190      3.012452
  O      -3.367553      1.245452      2.930080
  N      -2.642876     -0.936944      2.822571
  C      -3.827781     -1.435014      2.139202
  C      -3.507542     -2.639444      1.246873
  C      -4.817063     -3.070787      0.512370
  C      -4.919916     -2.586210     -0.941162
  C      -4.425089     -1.147083     -1.088926
  C      -2.947072     -1.015079     -0.650120
  C      -2.469203     -2.217623      0.180965
  C     -10.016381     -0.862293     10.467700
  C     -10.072960     -2.052547      9.510494
  C      -8.754533     -2.234828      8.787728
  O      -8.889137     -3.381074      7.899989
  C      -7.792668     -3.689767      7.174184
  O      -6.720331     -3.079181      7.237278
  N      -8.026931     -4.758748      6.367124
  C      -6.973731     -5.340960      5.563961
  C      -6.980198     -4.957921      4.053608
  C      -8.116761     -5.736887      3.358150
  C      -8.317314     -5.295574      1.907952
  C      -8.763190     -3.813996      1.832240
  C      -8.593990     -3.110583      3.182998
  C      -7.246483     -3.435700      3.830099
  C      -3.917332      3.490348      7.295468
  C      -3.878021      2.167032      6.532467
  C      -2.703724      1.315186      6.970466
  O      -2.701527      0.113517      6.154856
  C      -1.848686     -0.870579      6.549162
  O      -1.147085     -0.836117      7.547263
  N      -1.945230     -1.920375      5.659814
  C      -1.075109     -3.077840      5.760251
  C      -1.695561     -4.401501      6.277065
  C      -2.382721     -4.212237      7.647666
  C      -1.430360     -3.932654      8.820232
  C      -0.207582     -4.882995      8.854511
  C      -0.311300     -5.990309      7.804407
  C      -0.472555     -5.379786      6.411563
  H       1.552563      2.284211      2.218733
  H       0.854249      2.940983      0.721814
  H       0.448920      1.292799      1.241368
  H      -1.442417      2.915567      1.756345
  H      -0.333721      3.892531      2.719767
  H      -1.711016      2.498471      4.186374
  H       0.008012      1.993375      4.303274
  H      -1.788530     -1.468767      2.665626
  H      -4.267174     -0.624033      1.545453
  H      -4.602736     -1.735651      2.860413
  H      -4.893800     -4.167647      0.545853
  H      -5.678437     -2.694964      1.088887
  H      -5.963058     -2.673333     -1.280870
  H      -4.328927     -3.246324     -1.597316
  H      -4.544608     -0.807958     -2.127695
  H      -5.064603     -0.486941     -0.480465
  H      -2.802786     -0.081028     -0.086554
  H      -2.294954     -0.938808     -1.532664
  H      -2.295098     -3.062442     -0.498661
  H      -1.494951     -1.993565      0.642953
  H      -9.799002      0.073065      9.930615
  H      -9.236888     -0.999431     11.231948
  H     -10.975036     -0.733822     10.987540
  H     -10.873843     -1.906133      8.768709
  H     -10.311240     -2.974890     10.063161
  H      -7.928172     -2.425863      9.488709
  H      -8.495271     -1.351068      8.184970
  H      -8.932024     -5.211611      6.440209
  H      -7.029175     -6.437290      5.650658
  H      -6.020557     -5.025375      6.007360
  H      -7.956309     -6.820643      3.438394
  H      -9.039017     -5.542495      3.929040
  H      -9.050582     -5.949186      1.414604
  H      -7.368645     -5.424205      1.362878
  H      -8.169547     -3.285868      1.069937
  H      -9.812292     -3.743624      1.509665
  H      -9.408911     -3.396382      3.866899
  H      -8.677381     -2.020503      3.056502
  H      -7.175853     -2.891019      4.778178
  H      -6.447999     -3.057935      3.173342
  H      -4.771103      4.102272      6.975245
  H      -3.002201      4.076233      7.121919
  H      -4.008871      3.326401      8.379615
  H      -4.808954      1.601334      6.698939
  H      -3.807922      2.349808      5.448525
  H      -2.774814      1.028650      8.029808
  H      -1.745305      1.838760      6.823637
  H      -3.841929     -2.395417      5.674979
  H      -0.257452     -2.814730      6.445050
  H      -0.635915     -3.274405      4.769245
  H      -3.126140     -3.403762      7.571732
  H      -2.959044     -5.127793      7.854113
  H      -1.095808     -2.887906      8.774395
  H      -2.010967     -4.029216      9.749685
  H      -0.087904     -5.321545      9.855675
  H       0.714907     -4.311901      8.659553
  H      -1.157104     -6.657918      8.042416
  H       0.590680     -6.621361      7.823873
  H      -0.535673     -6.159383      5.640313
  H       0.449851     -4.821274      6.182647
  N      -4.664744     -2.739378      5.154729
  H      -5.356271     -3.035687      5.868304
  H      -5.082235     -1.917112      4.709553
  H      -2.252990     -1.640156      4.722590
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348292449627
  N      -2.999427     -3.742451      2.128744
  C      -2.257316     -4.757015      1.365747
  C      -1.913336     -5.936924      2.248880
  N      -3.092612     -6.312098      3.064631
  C      -4.208049     -6.883111      2.280326
  C      -5.491385     -6.715661      3.065977
  N      -5.620005     -5.321964      3.531186
  Mo     -3.876563     -4.380953      3.826369
  N      -2.685078     -4.959627      5.317427
  C      -3.011278     -6.385407      5.521414
  C      -2.712742     -7.160726      4.235845
  H      -4.072661     -6.517386      5.794999
  H      -2.436529     -6.818190      6.352528
  H      -3.261223     -8.112374      4.200905
  H      -1.640969     -7.387625      4.163827
  H      -6.315056     -6.993458      2.394012
  H      -5.521540     -7.432758      3.909886
  H      -4.282305     -6.317247      1.342728
  H      -4.017494     -7.941553      2.034410
  H      -1.312265     -4.351872      0.968603
  H      -2.842847     -5.087930      0.485389
  H      -1.127989     -5.648315      2.960287
  H      -1.550345     -6.794260      1.655391
  C       0.636338      2.314180      1.601629
  C      -0.553307      2.865641      2.384819
  C      -0.879531      2.072673      3.638704
  O      -1.189467      0.680424      3.341818
  C      -2.482246      0.421907      3.016681
  O      -3.381267      1.244741      2.938145
  N      -2.645214     -0.933536      2.823039
  C      -3.829237     -1.435003      2.140420
  C      -3.506794     -2.639996      1.249789
  C      -4.815628     -3.072427      0.514198
  C      -4.916558     -2.589437     -0.939980
  C      -4.423222     -1.149864     -1.088385
  C      -2.945790     -1.016044     -0.647787
  C      -2.468060     -2.217761      0.184292
  C     -10.036837     -0.845884     10.446748
  C     -10.086375     -2.043151      9.497986
  C      -8.766275     -2.224213      8.777956
  O      -8.894768     -3.376961      7.897730
  C      -7.796476     -3.685256      7.174575
  O      -6.726616     -3.070158      7.235432
  N      -8.027095     -4.757387      6.370535
  C      -6.972070     -5.337879      5.568280
  C      -6.978660     -4.956158      4.057685
  C      -8.117030     -5.734927      3.364759
  C      -8.322208     -5.296148      1.914480
  C      -8.761109     -3.812532      1.836050
  C      -8.590833     -3.107894      3.185908
  C      -7.243391     -3.433994      3.832503
  C      -3.919304      3.477834      7.310771
  C      -3.880503      2.155181      6.546438
  C      -2.697916      1.308925      6.973070
  O      -2.695429      0.109546      6.154099
  C      -1.840544     -0.874484      6.543852
  O      -1.135212     -0.841206      7.539303
  N      -1.941198     -1.923835      5.654149
  C      -1.070327     -3.081280      5.750435
  C      -1.688179     -4.403461      6.273976
  C      -2.367316     -4.210621      7.648063
  C      -1.406726     -3.934287      8.814414
  C      -0.194836     -4.898822      8.850283
  C      -0.303992     -5.999744      7.793993
  C      -0.466140     -5.382828      6.403907
  H       1.543183      2.287459      2.224888
  H       0.850416      2.936483      0.722007
  H       0.442732      1.291050      1.248780
  H      -1.450268      2.914886      1.748483
  H      -0.345779      3.898893      2.709676
  H      -1.729293      2.511151      4.177863
  H      -0.009856      2.010005      4.307468
  H      -1.788002     -1.459064      2.660785
  H      -4.270057     -0.625985      1.545026
  H      -4.603822     -1.736151      2.861808
  H      -4.892648     -4.169215      0.548936
  H      -5.677440     -2.695700      1.089463
  H      -5.959073     -2.678108     -1.281210
  H      -4.323751     -3.249559     -1.594462
  H      -4.541704     -0.811654     -2.127572
  H      -5.064281     -0.489868     -0.481389
  H      -2.802685     -0.081490     -0.084634
  H      -2.292820     -0.939979     -1.529715
  H      -2.293130     -3.062913     -0.494672
  H      -1.494064     -1.993031      0.646603
  H      -9.823504      0.086691      9.903231
  H      -9.257417     -0.973820     11.212667
  H     -10.996663     -0.718506     10.964676
  H     -10.887182     -1.906152      8.754311
  H     -10.320618     -2.962695     10.057043
  H      -7.939950     -2.406617      9.481279
  H      -8.510344     -1.343384      8.169522
  H      -8.930611     -5.213119      6.444858
  H      -7.026394     -6.434278      5.654966
  H      -6.019450     -5.021458      6.012339
  H      -7.957632     -6.818789      3.446067
  H      -9.037623     -5.538934      3.937877
  H      -9.061474     -5.947497      1.427082
  H      -7.377464     -5.431910      1.364281
  H      -8.163335     -3.288077      1.074402
  H      -9.809149     -3.737678      1.511129
  H      -9.406070     -3.391761      3.870294
  H      -8.672769     -2.017832      3.058182
  H      -7.170958     -2.887945      4.779675
  H      -6.445025     -3.058409      3.174367
  H      -4.779432      4.085342      6.999218
  H      -3.009065      4.068848      7.129034
  H      -3.999685      3.312781      8.395642
  H      -4.807131      1.585107      6.721543
  H      -3.821324      2.339159      5.462112
  H      -2.759634      1.018701      8.032012
  H      -1.743768      1.838577      6.820618
  H      -3.840548     -2.399859      5.682247
  H      -0.246718     -2.815900      6.427274
  H      -0.639697     -3.280014      4.756173
  H      -3.107361     -3.398724      7.574954
  H      -2.946591     -5.123298      7.858974
  H      -1.060951     -2.893603      8.759844
  H      -1.983815     -4.017936      9.747280
  H      -0.086859     -5.345032      9.849492
  H       0.735464     -4.337214      8.665757
  H      -1.151929     -6.665186      8.030516
  H       0.595568     -6.634266      7.809103
  H      -0.531285     -6.159179      5.629425
  H       0.456305     -4.823817      6.176596
  N      -4.662336     -2.739563      5.157867
  H      -5.358307     -3.032627      5.868631
  H      -5.073696     -1.914342      4.712433
  H      -2.252235     -1.643480      4.717865
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348309049863
  N      -2.996734     -3.745101      2.132175
  C      -2.253613     -4.759600      1.370061
  C      -1.911916     -5.939853      2.253888
  N      -3.092545     -6.313988      3.068143
  C      -4.208193     -6.883063      2.282682
  C      -5.491781     -6.715213      3.067656
  N      -5.619377     -5.321974      3.534128
  Mo     -3.875208     -4.382276      3.829335
  N      -2.684910     -4.962080      5.320537
  C      -3.011156     -6.387666      5.525025
  C      -2.714887     -7.163736      4.239233
  H      -4.072285     -6.518791      5.799809
  H      -2.435498     -6.820220      6.355697
  H      -3.266768     -8.113442      4.204478
  H      -1.644016     -7.394849      4.166874
  H      -6.315441     -6.991543      2.395020
  H      -5.522974     -7.433188      3.910846
  H      -4.281117     -6.316161      1.345601
  H      -4.018778     -7.941524      2.035844
  H      -1.307707     -4.354975      0.974436
  H      -2.837781     -5.090227      0.488672
  H      -1.127647     -5.651799      2.966702
  H      -1.548491     -6.797425      1.661031
  C       0.609228      2.328542      1.598111
  C      -0.578926      2.875200      2.387050
  C      -0.896143      2.081203      3.642839
  O      -1.199742      0.688156      3.343788
  C      -2.491587      0.422383      3.022498
  O      -3.396733      1.239157      2.950425
  N      -2.645673     -0.933384      2.823706
  C      -3.828677     -1.437423      2.141417
  C      -3.503655     -2.642920      1.252239
  C      -4.810937     -3.076421      0.514508
  C      -4.908381     -2.594883     -0.940425
  C      -4.416593     -1.154740     -1.088929
  C      -2.940172     -1.018797     -0.644633
  C      -2.463428     -2.220282      0.187915
  C     -10.048321     -0.823109     10.427431
  C     -10.093986     -2.025558      9.485104
  C      -8.772314     -2.208638      8.768345
  O      -8.898737     -3.364754      7.892318
  C      -7.799402     -3.675129      7.171774
  O      -6.729716     -3.059897      7.233013
  N      -8.028832     -4.749653      6.370562
  C      -6.972764     -5.332343      5.570965
  C      -6.977616     -4.954062      4.059521
  C      -8.117684     -5.733180      3.369595
  C      -8.327857     -5.299176      1.918787
  C      -8.757592     -3.813069      1.834953
  C      -8.586162     -3.105208      3.182760
  C      -7.239667     -3.432203      3.830650
  C      -3.921791      3.463033      7.331057
  C      -3.882304      2.141814      6.564187
  C      -2.689796      1.302557      6.977164
  O      -2.687744      0.105484      6.154782
  C      -1.831093     -0.878719      6.539415
  O      -1.121352     -0.846144      7.531863
  N      -1.935792     -1.927543      5.649406
  C      -1.065989     -3.086037      5.741994
  C      -1.682253     -4.406681      6.271953
  C      -2.352711     -4.210478      7.649734
  C      -1.382495     -3.937708      8.808617
  C      -0.183873     -4.919029      8.846821
  C      -0.299714     -6.012645      7.783535
  C      -0.461598     -5.387617      6.396999
  H       1.519550      2.306171      2.216405
  H       0.816062      2.950896      0.716775
  H       0.417227      1.304265      1.247365
  H      -1.479366      2.918076      1.755035
  H      -0.376010      3.910270      2.708989
  H      -1.746821      2.515426      4.184047
  H      -0.024964      2.022792      4.309917
  H      -1.785421     -1.451414      2.653752
  H      -4.269976     -0.629786      1.544456
  H      -4.603705     -1.739283      2.861887
  H      -4.888426     -4.173072      0.550472
  H      -5.673818     -2.698652      1.087554
  H      -5.949912     -2.685124     -1.284282
  H      -4.313146     -3.254881     -1.592769
  H      -4.532783     -0.817770     -2.128784
  H      -5.060162     -0.494947     -0.484385
  H      -2.798838     -0.084214     -0.080756
  H      -2.285259     -0.941999     -1.525087
  H      -2.287401     -3.065860     -0.490195
  H      -1.489841     -1.995001      0.650938
  H      -9.835960      0.106927      9.879211
  H      -9.269810     -0.945363     11.195220
  H     -11.009198     -0.694879     10.943144
  H     -10.893674     -1.894056      8.739231
  H     -10.327733     -2.942416     10.048739
  H      -7.947363     -2.388047      9.474063
  H      -8.515528     -1.329975      8.157072
  H      -8.932601     -5.204963      6.444516
  H      -7.028096     -6.428590      5.659345
  H      -6.020490     -5.016290      6.016006
  H      -7.959062     -6.817021      3.453146
  H      -9.036695     -5.534836      3.944613
  H      -9.074673     -5.948030      1.439549
  H      -7.388146     -5.444868      1.362431
  H      -8.154706     -3.294499      1.073254
  H      -9.804312     -3.732763      1.507155
  H      -9.402352     -3.385359      3.867630
  H      -8.665540     -2.015310      3.051904
  H      -7.166652     -2.883819      4.776518
  H      -6.440252     -3.059582      3.172181
  H      -4.790171      4.064359      7.030483
  H      -3.018324      4.061448      7.139998
  H      -3.988479      3.296055      8.416581
  H      -4.803609      1.566024      6.748231
  H      -3.835753      2.327622      5.479674
  H      -2.739784      1.008864      8.035783
  H      -1.740879      1.839252      6.817245
  H      -3.836957     -2.404163      5.686860
  H      -0.235951     -2.819608      6.410758
  H      -0.644342     -3.287266      4.744431
  H      -3.088338     -3.394102      7.580737
  H      -2.936407     -5.119374      7.864865
  H      -1.023146     -2.902382      8.741440
  H      -1.955088     -4.003430      9.745649
  H      -0.088408     -5.373093      9.843785
  H       0.754323     -4.367778      8.671603
  H      -1.151337     -6.674487      8.017440
  H       0.596449     -6.651829      7.793556
  H      -0.527298     -6.159606      5.618217
  H       0.461137     -4.827833      6.172687
  N      -4.658739     -2.739728      5.159978
  H      -5.357704     -3.029759      5.869476
  H      -5.064713     -1.912086      4.714146
  H      -2.248597     -1.646173      4.713697
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348314529761
  N      -2.996725     -3.744118      2.134516
  C      -2.251341     -4.757720      1.373454
  C      -1.911362     -5.938246      2.257787
  N      -3.093459     -6.312356      3.069861
  C      -4.208143     -6.880482      2.282377
  C      -5.492557     -6.713647      3.066039
  N      -5.620996     -5.321034      3.533891
  Mo     -3.877088     -4.380778      3.830396
  N      -2.688217     -4.961025      5.322401
  C      -3.013176     -6.386612      5.527053
  C      -2.718015     -7.162997      4.240937
  H      -4.073992     -6.518026      5.802825
  H      -2.436445     -6.818550      6.357302
  H      -3.272578     -8.111106      4.206016
  H      -1.647872     -7.397461      4.168681
  H      -6.315551     -6.989447      2.392293
  H      -5.524390     -7.432549      3.908441
  H      -4.279670     -6.312470      1.345869
  H      -4.018603     -7.938714      2.034527
  H      -1.304729     -4.352539      0.980132
  H      -2.833385     -5.088250      0.490609
  H      -1.128618     -5.650269      2.972333
  H      -1.546713     -6.795758      1.665629
  C       0.618928      2.311490      1.605969
  C      -0.576082      2.869030      2.376992
  C      -0.907451      2.089099      3.638103
  O      -1.211379      0.693956      3.349607
  C      -2.501515      0.426093      3.023310
  O      -3.407533      1.241386      2.946251
  N      -2.653465     -0.930902      2.828661
  C      -3.833376     -1.437264      2.142105
  C      -3.503556     -2.642365      1.253726
  C      -4.807914     -3.078426      0.512451
  C      -4.901656     -2.598175     -0.943088
  C      -4.413559     -1.156750     -1.090712
  C      -2.939098     -1.016256     -0.641046
  C      -2.461439     -2.217095      0.192035
  C     -10.056896     -0.820415     10.420226
  C     -10.099805     -2.025031      9.480550
  C      -8.776690     -2.208997      8.766584
  O      -8.902103     -3.365115      7.890562
  C      -7.802065     -3.675611      7.171156
  O      -6.732402     -3.060545      7.233788
  N      -8.030645     -4.750431      6.370206
  C      -6.974246     -5.332847      5.570832
  C      -6.979314     -4.954576      4.059308
  C      -8.119067     -5.735373      3.370676
  C      -8.334221     -5.302732      1.920312
  C      -8.761851     -3.816003      1.835596
  C      -8.589732     -3.107325      3.182811
  C      -7.242811     -3.433098      3.830314
  C      -3.916661      3.462850      7.344563
  C      -3.880621      2.141085      6.578502
  C      -2.684354      1.303442      6.983931
  O      -2.686373      0.106640      6.161211
  C      -1.827681     -0.877733      6.540148
  O      -1.111367     -0.845251      7.528028
  N      -1.937990     -1.926218      5.650492
  C      -1.067846     -3.084849      5.736487
  C      -1.681409     -4.405555      6.269638
  C      -2.345505     -4.208866      7.650336
  C      -1.368705     -3.933855      8.803061
  C      -0.172794     -4.918584      8.839762
  C      -0.292352     -6.011275      7.775835
  C      -0.460386     -5.386360      6.389879
  H       1.523478      2.295501      2.232806
  H       0.834909      2.922764      0.719097
  H       0.428635      1.283358      1.266063
  H      -1.470508      2.904566      1.735889
  H      -0.375719      3.907929      2.687842
  H      -1.762532      2.530857      4.166227
  H      -0.043603      2.035655      4.314998
  H      -1.791662     -1.446706      2.660042
  H      -4.273508     -0.630583      1.542926
  H      -4.610824     -1.739954      2.859539
  H      -4.884200     -4.175110      0.549188
  H      -5.673029     -2.701117      1.082477
  H      -5.941742     -2.691502     -1.290468
  H      -4.302420     -3.256912     -1.593008
  H      -4.526935     -0.820948     -2.131260
  H      -5.061299     -0.498413     -0.489063
  H      -2.802717     -0.081769     -0.075981
  H      -2.281423     -0.936632     -1.519188
  H      -2.281791     -3.062210     -0.485654
  H      -1.489320     -1.989792      0.657223
  H      -9.844935      0.108642      9.870218
  H      -9.279302     -0.939913     11.189384
  H     -11.018643     -0.692253     10.934308
  H     -10.898122     -1.895859      8.732800
  H     -10.334031     -2.940765     10.045777
  H      -7.953353     -2.388949      9.474048
  H      -8.518020     -1.330543      8.155777
  H      -8.934851     -5.205128      6.442644
  H      -7.029207     -6.429147      5.659006
  H      -6.022156     -5.016799      6.016269
  H      -7.958221     -6.818971      3.453906
  H      -9.037209     -5.538397      3.947623
  H      -9.084519     -5.951081      1.445765
  H      -7.397856     -5.451652      1.359137
  H      -8.158348     -3.298762      1.073478
  H      -9.808456     -3.734470      1.507790
  H      -9.405421     -3.387373      3.868348
  H      -8.669522     -2.017527      3.051273
  H      -7.170218     -2.884351      4.776045
  H      -6.443764     -3.059794      3.171878
  H      -4.789107      4.061708      7.050822
  H      -3.016374      4.063522      7.145761
  H      -3.974015      3.296814      8.430783
  H      -4.800248      1.564784      6.769165
  H      -3.841575      2.325753      5.493510
  H      -2.727396      1.009520      8.042765
  H      -1.737269      1.841470      6.818177
  H      -3.839498     -2.404896      5.689159
  H      -0.232328     -2.818741      6.398564
  H      -0.653875     -3.285832      4.735599
  H      -3.081223     -3.392260      7.584288
  H      -2.928567     -5.117314      7.869195
  H      -1.006713     -2.900050      8.727660
  H      -1.936235     -3.991866      9.743640
  H      -0.077355     -5.373702      9.836179
  H       0.765864     -4.368600      8.663107
  H      -1.143640     -6.672578      8.012523
  H       0.603719     -6.650527      7.781730
  H      -0.528970     -6.159073      5.612116
  H       0.461193     -4.826429      6.161042
  N      -4.661062     -2.738577      5.160711
  H      -5.361114     -3.028168      5.869312
  H      -5.065237     -1.909858      4.715080
  H      -2.255355     -1.643549      4.716679
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348319548247
  N      -2.992264     -3.745543      2.135076
  C      -2.247583     -4.760090      1.374655
  C      -1.909970     -5.940964      2.259535
  N      -3.093389     -6.313263      3.070574
  C      -4.208321     -6.879459      2.282013
  C      -5.492999     -6.711131      3.064930
  N      -5.619667     -5.318586      3.533279
  Mo     -3.874723     -4.380262      3.830348
  N      -2.688099     -4.962611      5.323411
  C      -3.014227     -6.387766      5.528011
  C      -2.720319     -7.164707      4.241785
  H      -4.075087     -6.518177      5.804054
  H      -2.437673     -6.820158      6.358045
  H      -3.277394     -8.111369      4.206731
  H      -1.650793     -7.402173      4.169859
  H      -6.316141     -6.985561      2.390694
  H      -5.526178     -7.430310      3.907080
  H      -4.278053     -6.310911      1.345682
  H      -4.020232     -7.937886      2.033821
  H      -1.300177     -4.356099      0.982022
  H      -2.829362     -5.090085      0.491426
  H      -1.127588     -5.653813      2.974849
  H      -1.545864     -6.799131      1.668009
  C       0.604475      2.335708      1.602651
  C      -0.590976      2.882717      2.380471
  C      -0.912514      2.095448      3.639454
  O      -1.210807      0.700324      3.346097
  C      -2.500937      0.427129      3.025094
  O      -3.411625      1.237783      2.955432
  N      -2.646699     -0.929951      2.825433
  C      -3.827282     -1.438242      2.141613
  C      -3.498499     -2.643952      1.253773
  C      -4.803836     -3.079376      0.513971
  C      -4.898494     -2.600298     -0.941917
  C      -4.409015     -1.159513     -1.091638
  C      -2.934381     -1.019403     -0.642204
  C      -2.456872     -2.220322      0.190834
  C     -10.042042     -0.806214     10.418829
  C     -10.087289     -2.012289      9.481142
  C      -8.764106     -2.200834      8.768482
  O      -8.892628     -3.356523      7.892445
  C      -7.793132     -3.670444      7.173578
  O      -6.722149     -3.057589      7.235407
  N      -8.024726     -4.744287      6.372253
  C      -6.970407     -5.328736      5.571826
  C      -6.977043     -4.951070      4.059971
  C      -8.118252     -5.731771      3.373629
  C      -8.336658     -5.301903      1.922998
  C      -8.756885     -3.813111      1.835061
  C      -8.585859     -3.103409      3.181734
  C      -7.239964     -3.429530      3.831056
  C      -3.941626      3.445473      7.340944
  C      -3.896064      2.124719      6.573821
  C      -2.694113      1.294949      6.978586
  O      -2.687733      0.099183      6.154512
  C      -1.827697     -0.883019      6.536018
  O      -1.115924     -0.849590      7.527209
  N      -1.931573     -1.931001      5.645243
  C      -1.062829     -3.090168      5.735788
  C      -1.680099     -4.408484      6.270320
  C      -2.344127     -4.207908      7.650469
  C      -1.364902     -3.938020      8.801990
  C      -0.182940     -4.939596      8.847170
  C      -0.305899     -6.025831      7.776724
  C      -0.461696     -5.392264      6.393408
  H       1.511842      2.323634      2.225477
  H       0.812687      2.951245      0.716865
  H       0.419322      1.307426      1.260201
  H      -1.488214      2.914444      1.743022
  H      -0.396481      3.921848      2.694042
  H      -1.767116      2.530585      4.173928
  H      -0.045532      2.042903      4.312468
  H      -1.783042     -1.440269      2.650069
  H      -4.269647     -0.632816      1.542347
  H      -4.602968     -1.740854      2.860926
  H      -4.881159     -4.175950      0.551694
  H      -5.668185     -2.700932      1.084450
  H      -5.939041     -2.692834     -1.288132
  H      -4.300711     -3.260310     -1.591879
  H      -4.522099     -0.825350     -2.132753
  H      -5.056231     -0.499646     -0.491130
  H      -2.797648     -0.085024     -0.077000
  H      -2.276773     -0.939672     -1.520399
  H      -2.278758     -3.066108     -0.486424
  H      -1.483803     -1.993727      0.654434
  H      -9.827844      0.121447      9.867328
  H      -9.265053     -0.926018     11.188550
  H     -11.003696     -0.675131     10.932351
  H     -10.884598     -1.882302      8.732463
  H     -10.324415     -2.926459     10.047686
  H      -7.942058     -2.383738      9.476692
  H      -8.501778     -1.323264      8.157943
  H      -8.930334     -5.196274      6.444212
  H      -7.026470     -6.424911      5.660804
  H      -6.017409     -5.013416      6.015841
  H      -7.957641     -6.815357      3.457887
  H      -9.035268     -5.533563      3.951933
  H      -9.092730     -5.947797      1.454216
  H      -7.404145     -5.458336      1.357470
  H      -8.148566     -3.299634      1.074212
  H      -9.802037     -3.726961      1.503850
  H      -9.402614     -3.382219      3.866523
  H      -8.664501     -2.013670      3.048980
  H      -7.168743     -2.881194      4.777141
  H      -6.439858     -3.055887      3.174070
  H      -4.819146      4.037663      7.048728
  H      -3.046384      4.053528      7.141824
  H      -3.996521      3.278094      8.427088
  H      -4.811723      1.541845      6.763757
  H      -3.858188      2.310302      5.488900
  H      -2.735120      0.999592      8.037049
  H      -1.750740      1.839739      6.813417
  H      -3.834672     -2.402889      5.685532
  H      -0.227874     -2.824394      6.398667
  H      -0.647769     -3.294169      4.735979
  H      -3.074542     -3.386484      7.584609
  H      -2.933498     -5.112343      7.869215
  H      -0.988666     -2.909950      8.717548
  H      -1.933783     -3.978830      9.742610
  H      -0.104144     -5.401018      9.842070
  H       0.764514     -4.401170      8.682439
  H      -1.163800     -6.681226      8.005545
  H       0.584882     -6.672409      7.783901
  H      -0.525190     -6.159568      5.609792
  H       0.462866     -4.832737      6.175639
  N      -4.657706     -2.737056      5.159445
  H      -5.356092     -3.026781      5.869474
  H      -5.063285     -1.908910      4.714021
  H      -2.245544     -1.648980      4.710089
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348322949159
  N      -2.992234     -3.746018      2.137016
  C      -2.247467     -4.760349      1.376380
  C      -1.910478     -5.941874      2.260592
  N      -3.094303     -6.314326      3.071007
  C      -4.209137     -6.879895      2.281803
  C      -5.493931     -6.711647      3.064679
  N      -5.620181     -5.319242      3.533643
  Mo     -3.875105     -4.381370      3.831667
  N      -2.688803     -4.964900      5.324609
  C      -3.014915     -6.390079      5.528514
  C      -2.721658     -7.166587      4.241805
  H      -4.075681     -6.520585      5.804878
  H      -2.438156     -6.822986      6.358021
  H      -3.279426     -8.112897      4.206411
  H      -1.652246     -7.404755      4.169627
  H      -6.317065     -6.985620      2.390205
  H      -5.527373     -7.431149      3.906572
  H      -4.278569     -6.310783      1.345766
  H      -4.021188     -7.938208      2.033037
  H      -1.299819     -4.356187      0.984551
  H      -2.828937     -5.089602      0.492700
  H      -1.128165     -5.655385      2.976259
  H      -1.546519     -6.799867      1.668721
  C       0.596470      2.342209      1.597295
  C      -0.598190      2.885776      2.378651
  C      -0.914357      2.096833      3.637792
  O      -1.211688      0.701558      3.344682
  C      -2.502285      0.427276      3.026509
  O      -3.413239      1.237491      2.956365
  N      -2.647572     -0.930125      2.828080
  C      -3.827566     -1.439045      2.143808
  C      -3.498032     -2.644211      1.255788
  C      -4.802969     -3.079320      0.515149
  C      -4.896322     -2.600847     -0.941006
  C      -4.406511     -1.160146     -1.090890
  C      -2.932490     -1.019586     -0.639688
  C      -2.455515     -2.220266      0.193967
  C     -10.047988     -0.805363     10.415513
  C     -10.092459     -2.011404      9.477796
  C      -8.768363     -2.200431      8.766972
  O      -8.896291     -3.355575      7.890156
  C      -7.796233     -3.669159      7.171942
  O      -6.724939     -3.056948      7.235492
  N      -8.026589     -4.743769      6.371322
  C      -6.971648     -5.328154      5.571790
  C      -6.977703     -4.951023      4.059666
  C      -8.119085     -5.731554      3.373390
  C      -8.337002     -5.302666      1.922357
  C      -8.755074     -3.813324      1.833101
  C      -8.585516     -3.103307      3.179771
  C      -7.240180     -3.429454      3.830284
  C      -3.931189      3.447927      7.342747
  C      -3.891259      2.125073      6.579114
  C      -2.687971      1.295101      6.979294
  O      -2.687375      0.097170      6.158558
  C      -1.825627     -0.884626      6.537469
  O      -1.110345     -0.850438      7.526118
  N      -1.931793     -1.932512      5.647149
  C      -1.063499     -3.092075      5.735584
  C      -1.679967     -4.410779      6.270326
  C      -2.342839     -4.211018      7.651197
  C      -1.362701     -3.938713      8.801433
  C      -0.178672     -4.937759      8.845512
  C      -0.301591     -6.025280      7.776310
  C      -0.460748     -5.394037      6.392190
  H       1.505553      2.332042      2.217680
  H       0.800717      2.958824      0.711308
  H       0.413111      1.313634      1.254655
  H      -1.497156      2.916170      1.743547
  H      -0.405115      3.924984      2.692686
  H      -1.767534      2.530252      4.175955
  H      -0.044787      2.044778      4.307635
  H      -1.783631     -1.440071      2.652561
  H      -4.270580     -0.633848      1.544702
  H      -4.603125     -1.741983      2.863103
  H      -4.880802     -4.175854      0.553249
  H      -5.667666     -2.700348      1.084732
  H      -5.936530     -2.693487     -1.288235
  H      -4.297862     -3.261115     -1.590103
  H      -4.518312     -0.826599     -2.132337
  H      -5.054471     -0.499957     -0.491533
  H      -2.797014     -0.085195     -0.074203
  H      -2.273694     -0.939363     -1.516982
  H      -2.276393     -3.065845     -0.483322
  H      -1.483024     -1.993524      0.658743
  H      -9.832953      0.122234      9.864199
  H      -9.271966     -0.925245     11.186193
  H     -11.010213     -0.674106     10.927935
  H     -10.888548     -1.881013      8.727895
  H     -10.330902     -2.925476     10.043970
  H      -7.947383     -2.384142      9.476230
  H      -8.504673     -1.322690      8.157226
  H      -8.932406     -5.195556      6.442161
  H      -7.027066     -6.424288      5.661441
  H      -6.019029     -5.011912      6.015960
  H      -7.958902     -6.815113      3.458333
  H      -9.036263     -5.532667      3.951135
  H      -9.094317     -5.947901      1.454647
  H      -7.405049     -5.461224      1.356548
  H      -8.144758     -3.300830      1.073171
  H      -9.799550     -3.725932      1.500016
  H      -9.402928     -3.381905      3.863855
  H      -8.663864     -2.013612      3.046559
  H      -7.169344     -2.880930      4.776253
  H      -6.439577     -3.056150      3.173634
  H      -4.809904      4.040161      7.054248
  H      -3.036595      4.054520      7.136390
  H      -3.979587      3.283486      8.429638
  H      -4.806343      1.543409      6.775542
  H      -3.859144      2.307608      5.493485
  H      -2.722877      1.003033      8.038894
  H      -1.744846      1.838198      6.806841
  H      -3.835445     -2.406403      5.689403
  H      -0.227649     -2.827296      6.397629
  H      -0.649530     -3.295506      4.735167
  H      -3.075097     -3.391248      7.585902
  H      -2.929749     -5.116824      7.870838
  H      -0.988412     -2.910008      8.715816
  H      -1.930299     -3.979683      9.742832
  H      -0.097245     -5.398182      9.840655
  H       0.767337     -4.397467      8.678517
  H      -1.157745     -6.681985      8.007307
  H       0.590257     -6.670446      7.782825
  H      -0.525659     -6.162996      5.610244
  H       0.463142     -4.834603      6.171435
  N      -4.658313     -2.738735      5.161949
  H      -5.357900     -3.028956      5.870608
  H      -5.062623     -1.909653      4.717192
  H      -2.248864     -1.650167      4.713188
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348325214474
  N      -2.993040     -3.746950      2.136133
  C      -2.248209     -4.761643      1.376111
  C      -1.911324     -5.942717      2.260903
  N      -3.095306     -6.314725      3.071298
  C      -4.210099     -6.880546      2.282214
  C      -5.494781     -6.712024      3.065315
  N      -5.620877     -5.319440      3.533865
  Mo     -3.875795     -4.381183      3.831114
  N      -2.689318     -4.964409      5.324141
  C      -3.015162     -6.389476      5.528882
  C      -2.722753     -7.166639      4.242348
  H      -4.075697     -6.520069      5.806061
  H      -2.437764     -6.822035      6.358090
  H      -3.281058     -8.112645      4.207568
  H      -1.653494     -7.405421      4.169908
  H      -6.318115     -6.986334      2.391206
  H      -5.527902     -7.431160      3.907539
  H      -4.279636     -6.311660      1.346042
  H      -4.022102     -7.938906      2.033716
  H      -1.300507     -4.357527      0.984339
  H      -2.829556     -5.091247      0.492509
  H      -1.129016     -5.655905      2.976455
  H      -1.547421     -6.801093      1.669541
  C       0.598217      2.344253      1.603588
  C      -0.599342      2.886197      2.381613
  C      -0.918044      2.096609      3.639572
  O      -1.214475      0.701349      3.345427
  C      -2.504564      0.426963      3.025189
  O      -3.415650      1.236972      2.954772
  N      -2.649737     -0.930678      2.827636
  C      -3.828767     -1.440051      2.141914
  C      -3.498440     -2.645309      1.254525
  C      -4.803066     -3.080278      0.513206
  C      -4.895191     -2.602722     -0.943313
  C      -4.404877     -1.162222     -1.093808
  C      -2.931406     -1.021396     -0.641067
  C      -2.455180     -2.221756      0.193424
  C     -10.050715     -0.801569     10.409796
  C     -10.094198     -2.009495      9.474480
  C      -8.769355     -2.199761      8.765402
  O      -8.896397     -3.356244      7.890206
  C      -7.795904     -3.670228      7.172793
  O      -6.725153     -3.056899      7.235032
  N      -8.025573     -4.745710      6.373197
  C      -6.970814     -5.329058      5.572813
  C      -6.978199     -4.951510      4.060755
  C      -8.119946     -5.732221      3.375221
  C      -8.339237     -5.303761      1.924179
  C      -8.755164     -3.813828      1.834452
  C      -8.586816     -3.104146      3.181408
  C      -7.241511     -3.429912      3.832257
  C      -3.928355      3.447940      7.349112
  C      -3.890420      2.125624      6.584549
  C      -2.686210      1.295304      6.981077
  O      -2.687368      0.097742      6.159861
  C      -1.824671     -0.884097      6.536919
  O      -1.108087     -0.850256      7.524569
  N      -1.931349     -1.931289      5.645855
  C      -1.063452     -3.091217      5.733391
  C      -1.679473     -4.410075      6.268521
  C      -2.341016     -4.210805      7.650224
  C      -1.359713     -3.937620      8.799213
  C      -0.175331     -4.936215      8.842394
  C      -0.298990     -6.023818      7.773331
  C      -0.459897     -5.393203      6.389057
  H       1.505496      2.335253      2.226670
  H       0.804156      2.961252      0.718242
  H       0.417442      1.315446      1.260240
  H      -1.496421      2.916191      1.743860
  H      -0.408095      3.925363      2.696827
  H      -1.772226      2.529589      4.176486
  H      -0.049594      2.044319      4.310891
  H      -1.785454     -1.440314      2.652718
  H      -4.271684     -0.635198      1.542240
  H      -4.604822     -1.742777      2.860799
  H      -4.881468     -4.176780      0.551998
  H      -5.668013     -2.700602      1.081907
  H      -5.935134     -2.695362     -1.291346
  H      -4.296274     -3.263528     -1.591480
  H      -4.515415     -0.829574     -2.135665
  H      -5.053376     -0.501397     -0.495741
  H      -2.796905     -0.086865     -0.075516
  H      -2.271538     -0.941035     -1.517570
  H      -2.275545     -3.067420     -0.483662
  H      -1.483035     -1.995056      0.658964
  H      -9.835586      0.124968      9.856732
  H      -9.275186     -0.919655     11.181252
  H     -11.013322     -0.669582     10.921341
  H     -10.889448     -1.880595      8.723430
  H     -10.333267     -2.922430     10.042230
  H      -7.949096     -2.382394      9.475793
  H      -8.504989     -1.322949      8.154612
  H      -8.931399     -5.197548      6.443719
  H      -7.025026     -6.425242      5.662476
  H      -6.018181     -5.011818      6.016200
  H      -7.959549     -6.815730      3.460191
  H      -9.036786     -5.533486      3.953475
  H      -9.098414     -5.948138      1.458288
  H      -7.408602     -5.464333      1.356854
  H      -8.142915     -3.301910      1.075687
  H      -9.798969     -3.724998      1.499615
  H      -9.404464     -3.383336      3.864976
  H      -8.665578     -2.014460      3.048393
  H      -7.171148     -2.881960      4.778602
  H      -6.440985     -3.055756      3.175958
  H      -4.807968      4.040306      7.063718
  H      -3.034468      4.054771      7.140362
  H      -3.973391      3.282618      8.436015
  H      -4.804883      1.543572      6.782819
  H      -3.860950      2.309007      5.498979
  H      -2.718183      1.002753      8.040645
  H      -1.743476      1.838448      6.806315
  H      -3.834938     -2.403763      5.686307
  H      -0.227278     -2.826976      6.395190
  H      -0.649908     -3.294527      4.732782
  H      -3.074397     -3.392013      7.585729
  H      -2.926330     -5.117501      7.870569
  H      -0.985738     -2.908890      8.712584
  H      -1.926210     -3.978079      9.741301
  H      -0.093233     -5.396811      9.837429
  H       0.770505     -4.395816      8.674970
  H      -1.154418     -6.680985      8.005425
  H       0.593086     -6.668755      7.779133
  H      -0.526031     -6.162728      5.607712
  H       0.463735     -4.833994      6.166737
  N      -4.658572     -2.737743      5.161178
  H      -5.356225     -3.028444      5.871517
  H      -5.065116     -1.909632      4.716710
  H      -2.249386     -1.648337      4.712408
129
Coordinates from ORCA-job /scratch/magstr/orcajob__5661789-qpMS/orca E -6508.348327010798
  N      -2.992595     -3.746187      2.136985
  C      -2.247501     -4.760886      1.377241
  C      -1.911364     -5.942055      2.262166
  N      -3.095979     -6.313946      3.071708
  C      -4.210425     -6.879215      2.281721
  C      -5.495368     -6.710755      3.064429
  N      -5.621175     -5.318423      3.533675
  Mo     -3.876124     -4.380172      3.831457
  N      -2.690532     -4.964325      5.324935
  C      -3.016166     -6.389415      5.529457
  C      -2.724413     -7.166446      4.242611
  H      -4.076524     -6.520247      5.807175
  H      -2.438233     -6.822212      6.358205
  H      -3.283856     -8.111759      4.207606
  H      -1.655433     -7.406549      4.170133
  H      -6.318600     -6.984513      2.390005
  H      -5.528831     -7.430251      3.906292
  H      -4.279390     -6.309869      1.345810
  H      -4.022470     -7.937476      2.032817
  H      -1.299486     -4.356826      0.986162
  H      -2.828393     -5.090238      0.493251
  H      -1.129440     -5.655493      2.978215
  H      -1.547314     -6.800489      1.670974
  C       0.601572      2.343401      1.602923
  C      -0.598089      2.886402      2.376932
  C      -0.918753      2.099806      3.636216
  O      -1.215141      0.703831      3.344964
  C      -2.505388      0.428683      3.025807
  O      -3.416695      1.238340      2.954726
  N      -2.650125     -0.929224      2.828908
  C      -3.828826     -1.439291      2.142731
  C      -3.497985     -2.644448      1.255466
  C      -4.802714     -3.079263      0.514078
  C      -4.894385     -2.602328     -0.942629
  C      -4.404105     -1.161854     -1.093649
  C      -2.931005     -1.020457     -0.639954
  C      -2.454715     -2.220771      0.194526
  C     -10.052540     -0.802017     10.409312
  C     -10.095415     -2.010248      9.474325
  C      -8.769782     -2.201146      8.766917
  O      -8.896329     -3.357318      7.891216
  C      -7.795486     -3.670746      7.174052
  O      -6.724848     -3.057324      7.236860
  N      -8.024417     -4.746513      6.374566
  C      -6.969672     -5.328595      5.573306
  C      -6.978257     -4.950883      4.061271
  C      -8.120304     -5.732064      3.376754
  C      -8.341409     -5.305107      1.925478
  C      -8.753350     -3.814112      1.833899
  C      -8.586957     -3.104094      3.180827
  C      -7.242214     -3.429372      3.833054
  C      -3.930965      3.445806      7.348641
  C      -3.891263      2.124099      6.583144
  C      -2.687332      1.294007      6.980911
  O      -2.687130      0.096694      6.159366
  C      -1.824172     -0.884912      6.536813
  O      -1.107665     -0.850860      7.524447
  N      -1.930988     -1.932248      5.645810
  C      -1.063028     -3.092150      5.733095
  C      -1.679463     -4.410644      6.268488
  C      -2.339737     -4.210912      7.650800
  C      -1.356951     -3.937565      8.798428
  C      -0.173926     -4.937753      8.841759
  C      -0.298927     -6.024963      7.772427
  C      -0.460405     -5.394463      6.388145
  H       1.507517      2.337279      2.227948
  H       0.808644      2.957969      0.716172
  H       0.422786      1.313386      1.262279
  H      -1.493791      2.914312      1.737154
  H      -0.408192      3.926491      2.690051
  H      -1.773445      2.534155      4.171157
  H      -0.051079      2.048824      4.308621
  H      -1.785442     -1.437711      2.652521
  H      -4.272374     -0.634779      1.543013
  H      -4.604646     -1.742356      2.861797
  H      -4.881715     -4.175708      0.553442
  H      -5.667548     -2.698920      1.082501
  H      -5.934195     -2.695139     -1.290947
  H      -4.295210     -3.263372     -1.590309
  H      -4.513895     -0.829984     -2.135839
  H      -5.053105     -0.500655     -0.496534
  H      -2.797470     -0.086097     -0.073945
  H      -2.270614     -0.939298     -1.515936
  H      -2.274945     -3.066308     -0.482674
  H      -1.482609     -1.994108      0.660161
  H      -9.836990      0.124316      9.856090
  H      -9.277526     -0.919951     11.181305
  H     -11.015446     -0.669815     10.920232
  H     -10.889662     -1.881258      8.722225
  H     -10.335581     -2.922874     10.042105
  H      -7.950553     -2.384461      9.478320
  H      -8.504100     -1.324290      8.156789
  H      -8.930467     -5.198038      6.443928
  H      -7.022661     -6.424840      5.662873
  H      -6.017093     -5.010434      6.016113
  H      -7.959752     -6.815542      3.462396
  H      -9.036738     -5.533057      3.955547
  H      -9.103669     -5.948128      1.462738
  H      -7.412842     -5.469669      1.355942
  H      -8.137619     -3.303930      1.076793
  H      -9.795921     -3.722783      1.495958
  H      -9.405381     -3.383326      3.863443
  H      -8.665819     -2.014467      3.047384
  H      -7.173021     -2.881693      4.779642
  H      -6.441293     -3.054560      3.177621
  H      -4.810802      4.037707      7.062956
  H      -3.037402      4.053542      7.141136
  H      -3.976807      3.279558      8.435377
  H      -4.805691      1.541360      6.779546
  H      -3.860121      2.308418      5.497753
  H      -2.720524      1.001074      8.040328
  H      -1.744560      1.837527      6.807529
  H      -3.835053     -2.403038      5.687218
  H      -0.226687     -2.828158      6.394782
  H      -0.649620     -3.295630      4.732478
  H      -3.073226     -3.392216      7.586745
  H      -2.924713     -5.117605      7.872026
  H      -0.981552     -2.909503      8.709893
  H      -1.922497     -3.975739      9.741196
  H      -0.093070     -5.398984      9.836609
  H       0.772827     -4.398810      8.675228
  H      -1.154633     -6.681583      8.005003
  H       0.592622     -6.670645      7.777745
  H      -0.528037     -6.164287      5.607222
  H       0.463452     -4.836112      6.164633
  N      -4.658623     -2.736519      5.161746
  H      -5.356483     -3.027608      5.871583
  H      -5.064790     -1.907824      4.717938
  H      -2.249014     -1.649297      4.712334
