78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8049.378464221033
  N      -3.594161     -3.548018      2.184704
  C      -2.662025     -4.037044      1.192712
  C      -2.225917     -5.416228      1.688635
  N      -3.312822     -5.963942      2.527458
  C      -4.440036     -6.412753      1.660472
  C      -5.738378     -6.458520      2.471561
  N      -5.718934     -5.276486      3.303440
  Mo     -4.118449     -4.342829      3.851789
  N      -3.342927     -5.655610      5.001446
  C      -2.297167     -6.590247      4.637344
  C      -2.795141     -7.125182      3.296600
  H      -2.203913     -7.398355      5.368517
  H      -1.324639     -6.087850      4.540148
  H      -3.612198     -7.828083      3.482088
  H      -2.007084     -7.637368      2.738772
  H      -6.597818     -6.463364      1.793075
  H      -5.798454     -7.355853      3.105493
  H      -4.566855     -5.706097      0.834866
  H      -4.207685     -7.394392      1.238493
  H      -1.790657     -3.383203      1.083774
  H      -3.158860     -4.081154      0.213602
  H      -1.329119     -5.325182      2.309416
  H      -2.013533     -6.087030      0.850295
  C      -4.036891     -2.235779      2.125898
  C      -3.180080     -1.135310      1.922808
  C      -3.659737      0.154722      2.025339
  C      -4.976190      0.373640      2.406800
  F      -5.403197      1.632676      2.577898
  C      -5.863246     -0.688432      2.579942
  C      -7.229888     -0.546206      3.130148
  O      -8.095012     -1.375228      2.969417
  C      -7.439375      0.653812      4.057075
  O      -8.372134      1.413854      3.946957
  C      -6.372017      0.792328      5.098019
  O      -5.387425      0.073740      5.198621
  Cl     -6.555853      2.215527      6.057960
  C      -5.399515     -1.984170      2.340625
  C      -6.843474     -4.786211      3.920868
  C      -8.144555     -5.302275      3.980133
  C      -9.092820     -4.643213      4.744772
  C      -8.775990     -3.499940      5.464375
  F      -9.711207     -2.936047      6.245032
  C      -7.488612     -2.949821      5.428658
  C      -7.053243     -1.718404      6.125337
  O      -7.739820     -0.687287      6.152091
  C      -5.663150     -1.733355      6.634603
  O      -4.836879     -2.631775      6.386493
  C      -5.257461     -0.588262      7.486296
  O      -5.911330      0.234816      8.047798
  Cl     -3.516686     -0.571574      7.660303
  C      -6.576114     -3.606739      4.627909
  C      -3.708417     -5.507241      6.329621
  C      -2.755795     -5.332469      7.352518
  C      -3.155560     -5.099188      8.651805
  C      -4.507463     -5.025275      8.952298
  F      -4.882106     -4.756363     10.212315
  C      -5.478530     -5.253127      7.976737
  C      -6.923791     -5.171253      8.231759
  O      -7.764802     -5.406328      7.394736
  C      -7.340028     -4.630268      9.603395
  O      -7.770802     -5.261992     10.520675
  C      -7.194082     -3.106140      9.586917
  O      -6.324479     -2.527383      8.995150
  Cl     -8.460654     -2.292020     10.417106
  C      -5.061147     -5.525560      6.670547
  H      -2.138295     -1.286271      1.681588
  H      -3.017023      1.004268      1.856849
  H      -6.141752     -2.775946      2.286915
  H      -8.419868     -6.202280      3.454632
  H     -10.100665     -5.020772      4.811971
  H      -5.566861     -3.160153      4.510997
  H      -1.700757     -5.378852      7.125628
  H      -2.434725     -4.951674      9.440350
  H      -5.828895     -5.800037      5.955779
  N      -4.779683     -2.751554      5.103792
  N      -5.167586     -1.818055      5.838262
  H      -6.141318     -1.514072      5.835321
  H      -4.521462     -1.333640      6.461508
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8049.725583641352
  N      -3.584520     -3.562239      2.186657
  C      -2.654039     -4.054423      1.192829
  C      -2.224456     -5.436938      1.682651
  N      -3.313156     -5.983710      2.520969
  C      -4.444873     -6.425314      1.653376
  C      -5.742137     -6.468532      2.465642
  N      -5.719020     -5.289316      3.302229
  Mo     -4.110730     -4.362750      3.852525
  N      -3.337897     -5.685096      4.999033
  C      -2.296392     -6.622686      4.628202
  C      -2.799117     -7.150710      3.286210
  H      -2.205300     -7.434272      5.356728
  H      -1.321456     -6.124300      4.530769
  H      -3.619316     -7.850965      3.470400
  H      -2.013849     -7.664532      2.724604
  H      -6.602879     -6.467583      1.787717
  H      -5.804778     -7.368636      3.096449
  H      -4.569623     -5.714981      0.830390
  H      -4.216932     -7.407143      1.227372
  H      -1.778982     -3.404328      1.085543
  H      -3.151852     -4.093296      0.213419
  H      -1.326619     -5.352313      2.303408
  H      -2.015659     -6.106400      0.841413
  C      -4.020226     -2.243642      2.128326
  C      -3.155122     -1.146973      1.928280
  C      -3.618801      0.150670      2.020458
  C      -4.935263      0.392356      2.385064
  F      -5.345162      1.660219      2.536931
  C      -5.840192     -0.653834      2.560121
  C      -7.220240     -0.471021      3.083830
  O      -8.083134     -1.302569      2.908983
  C      -7.504174      0.763878      3.967368
  O      -8.454181      1.479176      3.745784
  C      -6.552051      1.040138      5.096329
  O      -5.538744      0.406534      5.371322
  Cl     -6.926333      2.515358      5.914910
  C      -5.386163     -1.967169      2.335004
  C      -6.843168     -4.797798      3.922756
  C      -8.146409     -5.310742      3.981429
  C      -9.094740     -4.651276      4.750820
  C      -8.776358     -3.511338      5.475714
  F      -9.711081     -2.947543      6.258224
  C      -7.488237     -2.963699      5.442814
  C      -7.054797     -1.729039      6.144850
  O      -7.742414     -0.687217      6.169268
  C      -5.648902     -1.749535      6.673897
  O      -4.793453     -2.684861      6.419169
  C      -5.244085     -0.595734      7.530138
  O      -5.899562      0.229439      8.087184
  Cl     -3.497301     -0.587297      7.706155
  C      -6.573312     -3.624562      4.632716
  C      -3.701071     -5.539491      6.329350
  C      -2.743367     -5.370109      7.350131
  C      -3.134934     -5.138375      8.652975
  C      -4.484946     -5.060542      8.960429
  F      -4.850197     -4.792784     10.224429
  C      -5.463284     -5.282874      7.989300
  C      -6.908247     -5.195341      8.255745
  O      -7.757799     -5.426711      7.423092
  C      -7.319335     -4.654243      9.631244
  O      -7.749138     -5.289905     10.549344
  C      -7.172069     -3.127905      9.622472
  O      -6.301528     -2.547934      9.030211
  Cl     -8.435477     -2.314302     10.462820
  C      -5.053724     -5.554631      6.677628
  H      -2.112612     -1.309131      1.691937
  H      -2.962015      0.990741      1.850040
  H      -6.139318     -2.748622      2.276740
  H      -8.425155     -6.209228      3.451999
  H     -10.104681     -5.027361      4.816668
  H      -5.552039     -3.182400      4.513356
  H      -1.688467     -5.419451      7.117567
  H      -2.408326     -4.994991      9.438869
  H      -5.826334     -5.824515      5.965619
  N      -4.747424     -2.781599      5.107450
  N      -5.131939     -1.842131      5.842522
  H      -6.132298     -1.524732      5.843704
  H      -4.472313     -1.346240      6.484028
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8049.975373374626
  N      -3.580831     -3.568182      2.174920
  C      -2.650083     -4.063932      1.181904
  C      -2.221742     -5.446052      1.673498
  N      -3.311193     -5.992212      2.513308
  C      -4.444534     -6.434666      1.646150
  C      -5.741498     -6.476436      2.458769
  N      -5.720491     -5.295808      3.294840
  Mo     -4.108175     -4.368247      3.844133
  N      -3.333990     -5.692137      4.994141
  C      -2.292828     -6.630315      4.621529
  C      -2.797021     -7.159353      3.280363
  H      -2.201296     -7.441698      5.351050
  H      -1.317313     -6.132528      4.522388
  H      -3.617637     -7.859271      3.465720
  H      -2.012000     -7.674169      2.717950
  H      -6.602639     -6.476104      1.780375
  H      -5.803813     -7.376635      3.090430
  H      -4.568990     -5.724885      0.822366
  H      -4.216689     -7.417653      1.220847
  H      -1.773712     -3.414711      1.073944
  H      -3.147948     -4.103657      0.202049
  H      -1.323640     -5.361318      2.294510
  H      -2.013246     -6.117256      0.832760
  C      -4.016058     -2.248206      2.116469
  C      -3.148164     -1.152673      1.916269
  C      -3.607051      0.147363      2.009836
  C      -4.922141      0.391871      2.377064
  F      -5.328102      1.661546      2.531909
  C      -5.830797     -0.651765      2.552835
  C      -7.208824     -0.461074      3.081975
  O      -8.077931     -1.289421      2.907712
  C      -7.490375      0.773991      3.970910
  O      -8.442428      1.487568      3.745446
  C      -6.543217      1.058270      5.107337
  O      -5.526466      0.431646      5.393274
  Cl     -6.930252      2.534948      5.920793
  C      -5.381905     -1.968382      2.324770
  C      -6.847182     -4.803356      3.915629
  C      -8.150391     -5.317774      3.975277
  C      -9.103105     -4.658518      4.744792
  C      -8.792355     -3.515940      5.470517
  F      -9.733257     -2.955656      6.249275
  C      -7.507065     -2.960317      5.442635
  C      -7.091482     -1.709987      6.151305
  O      -7.789753     -0.664460      6.167850
  C      -5.673120     -1.723975      6.708058
  O      -4.776672     -2.696421      6.452396
  C      -5.282644     -0.558541      7.568943
  O      -5.948287      0.264038      8.118111
  Cl     -3.531112     -0.546237      7.753794
  C      -6.581561     -3.629183      4.624706
  C      -3.696413     -5.544872      6.325792
  C      -2.735553     -5.373304      7.344911
  C      -3.122109     -5.139927      8.649976
  C      -4.471302     -5.062967      8.962196
  F      -4.830366     -4.793986     10.228645
  C      -5.454277     -5.287253      7.994853
  C      -6.899929     -5.200785      8.268134
  O      -7.753744     -5.435455      7.437415
  C      -7.314708     -4.659130      9.644429
  O      -7.743549     -5.300267     10.562324
  C      -7.176157     -3.129777      9.642476
  O      -6.306110     -2.542674      9.053357
  Cl     -8.446121     -2.325518     10.486669
  C      -5.049030     -5.560500      6.679768
  H      -2.105188     -1.318217      1.679049
  H      -2.946832      0.986402      1.839364
  H      -6.137383     -2.748115      2.268241
  H      -8.427949     -6.218610      3.446137
  H     -10.113016     -5.038669      4.808939
  H      -5.550693     -3.187552      4.502260
  H      -1.680320     -5.422422      7.108448
  H      -2.391658     -4.994979      9.433808
  H      -5.824138     -5.831784      5.970309
  N      -4.734161     -2.786162      5.098110
  N      -5.128701     -1.823365      5.839209
  H      -6.163088     -1.498274      5.840727
  H      -4.459717     -1.307322      6.502668
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.175639517889
  N      -3.575576     -3.572194      2.162255
  C      -2.644433     -4.072968      1.170733
  C      -2.218903     -5.455311      1.664113
  N      -3.310069     -6.000521      2.505023
  C      -4.445355     -6.442665      1.637611
  C      -5.742229     -6.481959      2.449704
  N      -5.723419     -5.300045      3.285763
  Mo     -4.105581     -4.372586      3.835370
  N      -3.331081     -5.699740      4.989670
  C      -2.291100     -6.639195      4.614517
  C      -2.797015     -7.168483      3.274077
  H      -2.199905     -7.450689      5.344919
  H      -1.314422     -6.142938      4.513778
  H      -3.618799     -7.867356      3.460152
  H      -2.012537     -7.684865      2.710701
  H      -6.603462     -6.481351      1.770255
  H      -5.805217     -7.382590      3.081818
  H      -4.568251     -5.732934      0.813204
  H      -4.218137     -7.426972      1.212775
  H      -1.765913     -3.425458      1.062678
  H      -3.141873     -4.112943      0.190081
  H      -1.320756     -5.371469      2.285964
  H      -2.010871     -6.128435      0.823841
  C      -4.009620     -2.250056      2.104387
  C      -3.137745     -1.156748      1.905507
  C      -3.592738      0.145894      2.001833
  C      -4.907975      0.391816      2.370801
  F      -5.311687      1.662811      2.529384
  C      -5.819913     -0.650503      2.545010
  C      -7.198195     -0.458943      3.076117
  O      -8.069964     -1.286232      2.898360
  C      -7.485472      0.773219      3.970671
  O      -8.440300      1.482954      3.740915
  C      -6.544344      1.060007      5.116758
  O      -5.526361      0.436322      5.407329
  Cl     -6.942127      2.533575      5.934893
  C      -5.374654     -1.967484      2.313728
  C      -6.853078     -4.806061      3.906468
  C      -8.156359     -5.321439      3.966200
  C      -9.112128     -4.661592      4.735851
  C      -8.806730     -3.516906      5.462725
  F      -9.752857     -2.959358      6.238055
  C      -7.523846     -2.954436      5.440190
  C      -7.126635     -1.689080      6.156912
  O      -7.836459     -0.642025      6.166259
  C      -5.693397     -1.696448      6.742517
  O      -4.756122     -2.704310      6.486817
  C      -5.319160     -0.521915      7.608232
  O      -5.996668      0.294981      8.149521
  Cl     -3.561176     -0.503921      7.802809
  C      -6.591458     -3.631220      4.615199
  C      -3.692735     -5.550869      6.323048
  C      -2.728026     -5.377843      7.340051
  C      -3.108174     -5.142488      8.647579
  C      -4.456386     -5.065138      8.964983
  F      -4.808368     -4.794356     10.234012
  C      -5.444584     -5.290311      8.002127
  C      -6.890270     -5.202578      8.283745
  O      -7.749332     -5.439563      7.456230
  C      -7.308849     -4.659724      9.660882
  O      -7.737378     -5.307342     10.576818
  C      -7.178972     -3.126811      9.669900
  O      -6.308964     -2.531061      9.087029
  Cl     -8.456200     -2.334351     10.520202
  C      -5.044952     -5.565754      6.683469
  H      -2.093994     -1.325909      1.668091
  H      -2.929312      0.984640      1.832854
  H      -6.131653     -2.746242      2.257574
  H      -8.433558     -6.224453      3.436988
  H     -10.122682     -5.044601      4.798510
  H      -5.548500     -3.190392      4.490016
  H      -1.672499     -5.427591      7.098798
  H      -2.373117     -4.996561      9.428995
  H      -5.823241     -5.837403      5.976782
  N      -4.716494     -2.788195      5.089500
  N      -5.120923     -1.801832      5.837167
  H      -6.190402     -1.468778      5.837382
  H      -4.443581     -1.267076      6.520865
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.335018676677
  N      -3.570063     -3.575683      2.149562
  C      -2.638529     -4.082102      1.159913
  C      -2.216274     -5.464771      1.655040
  N      -3.309397     -6.009093      2.496894
  C      -4.446748     -6.450572      1.629030
  C      -5.743552     -6.487133      2.440224
  N      -5.727200     -5.304017      3.276408
  Mo     -4.103154     -4.376858      3.826836
  N      -3.328554     -5.708002      4.986023
  C      -2.290075     -6.648818      4.607718
  C      -2.797800     -7.178044      3.268024
  H      -2.199353     -7.460545      5.338899
  H      -1.312077     -6.154371      4.505337
  H      -3.620959     -7.875654      3.454636
  H      -2.014005     -7.696066      2.703526
  H      -6.604736     -6.486022      1.759507
  H      -5.807483     -7.388328      3.072597
  H      -4.567591     -5.740669      0.804100
  H      -4.220215     -7.436177      1.204576
  H      -1.757632     -3.436527      1.051988
  H      -3.135351     -4.122168      0.178354
  H      -1.318196     -5.382120      2.277953
  H      -2.008704     -6.139856      0.815267
  C      -4.002565     -2.250953      2.092217
  C      -3.126347     -1.160205      1.894956
  C      -3.577334      0.145214      1.994386
  C      -4.892872      0.392737      2.364916
  F      -5.294244      1.664961      2.527543
  C      -5.808355     -0.647982      2.537157
  C      -7.187292     -0.456325      3.069789
  O      -8.060643     -1.282954      2.887900
  C      -7.483288      0.772163      3.970223
  O      -8.441735      1.475871      3.735351
  C      -6.549788      1.063016      5.126927
  O      -5.529701      0.444539      5.421477
  Cl     -6.961763      2.532387      5.950089
  C      -5.366692     -1.965110      2.302529
  C      -6.859976     -4.808434      3.896873
  C      -8.163156     -5.325066      3.956365
  C      -9.121080     -4.664437      4.726055
  C      -8.819549     -3.517819      5.453751
  F      -9.770247     -2.962448      6.225847
  C      -7.538894     -2.949128      5.436101
  C      -7.160883     -1.669821      6.160620
  O      -7.883287     -0.623886      6.162932
  C      -5.712180     -1.669453      6.775641
  O      -4.733399     -2.711231      6.521298
  C      -5.355892     -0.487867      7.644828
  O      -6.046253      0.321632      8.177914
  Cl     -3.590648     -0.462442      7.849359
  C      -6.602393     -3.632861      4.605435
  C      -3.689271     -5.557655      6.321241
  C      -2.720430     -5.383479      7.335793
  C      -3.093658     -5.146044      8.645788
  C      -4.440925     -5.067811      8.968293
  F      -4.785834     -4.795003     10.239784
  C      -5.434336     -5.293389      8.010110
  C      -6.879587     -5.203299      8.300314
  O      -7.744202     -5.442091      7.476683
  C      -7.302189     -4.658996      9.678052
  O      -7.730788     -5.313496     10.590937
  C      -7.180952     -3.122506      9.699895
  O      -6.310853     -2.517749      9.125031
  Cl     -8.465841     -2.343061     10.557140
  C      -5.040758     -5.571263      6.688183
  H      -2.081832     -1.333216      1.657543
  H      -2.910513      0.983573      1.827286
  H      -6.125246     -2.742896      2.246703
  H      -8.440189     -6.230237      3.427133
  H     -10.132479     -5.049712      4.787685
  H      -5.546249     -3.192783      4.477675
  H      -1.664712     -5.434156      7.089350
  H      -2.353842     -4.999373      9.424643
  H      -5.822384     -5.842735      5.984208
  N      -4.696668     -2.789552      5.081496
  N      -5.110888     -1.780134      5.834681
  H      -6.216366     -1.439631      5.832340
  H      -4.426126     -1.227155      6.537166
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.461628871498
  N      -3.563963     -3.578662      2.137796
  C      -2.632243     -4.091347      1.150257
  C      -2.214054     -5.474670      1.646666
  N      -3.309453     -6.018065      2.489134
  C      -4.449133     -6.457911      1.620567
  C      -5.745902     -6.491270      2.430480
  N      -5.731801     -5.307304      3.267165
  Mo     -4.100593     -4.381348      3.819100
  N      -3.326591     -5.717634      4.983482
  C      -2.290283     -6.660123      4.601116
  C      -2.800043     -7.188478      3.262099
  H      -2.200406     -7.472394      5.332754
  H      -1.310670     -6.168065      4.497161
  H      -3.625011     -7.884368      3.448888
  H      -2.017280     -7.708312      2.696190
  H      -6.606884     -6.488993      1.748319
  H      -5.811359     -7.393267      3.062683
  H      -4.567179     -5.747353      0.795423
  H      -4.223661     -7.444713      1.196163
  H      -1.748634     -3.448114      1.042813
  H      -3.128291     -4.130980      0.167715
  H      -1.316139     -5.393940      2.270848
  H      -2.007152     -6.151566      0.807260
  C      -3.994091     -2.250757      2.080937
  C      -3.112912     -1.163112      1.885986
  C      -3.559684      0.145267      1.988695
  C      -4.875963      0.395169      2.359452
  F      -5.274617      1.668695      2.525441
  C      -5.795836     -0.643231      2.528697
  C      -7.177057     -0.451859      3.059757
  O      -8.050163     -1.278579      2.871205
  C      -7.488844      0.772652      3.964370
  O      -8.451605      1.466846      3.719220
  C      -6.570102      1.071749      5.135907
  O      -5.547935      0.462423      5.439357
  Cl     -7.005465      2.536068      5.960740
  C      -5.357375     -1.960465      2.291452
  C      -6.867633     -4.809855      3.887381
  C      -8.170725     -5.327605      3.946219
  C      -9.129504     -4.665705      4.716089
  C      -8.829648     -3.517620      5.444516
  F      -9.783921     -2.963516      6.213751
  C      -7.550658     -2.944085      5.431143
  C      -7.191423     -1.652551      6.163072
  O      -7.926498     -0.610147      6.158897
  C      -5.726894     -1.644207      6.807612
  O      -4.706409     -2.718690      6.555911
  C      -5.389396     -0.458043      7.679003
  O      -6.093062      0.342849      8.204062
  Cl     -3.616153     -0.424208      7.893487
  C      -6.613516     -3.633721      4.596203
  C      -3.685933     -5.566313      6.320693
  C      -2.712605     -5.391954      7.332415
  C      -3.078351     -5.152601      8.644911
  C      -4.424671     -5.072571      8.972463
  F      -4.762507     -4.797748     10.246312
  C      -5.423328     -5.297413      8.019049
  C      -6.867579     -5.203355      8.317955
  O      -7.738131     -5.442878      7.498840
  C      -7.293975     -4.657527      9.696135
  O      -7.723270     -5.319161     10.604884
  C      -7.180457     -3.117676      9.732539
  O      -6.309837     -2.504167      9.167330
  Cl     -8.472734     -2.351733     10.597708
  C      -5.036315     -5.577715      6.694200
  H      -2.067620     -1.340344      1.649244
  H      -2.889022      0.982909      1.824176
  H      -6.117636     -2.737096      2.235262
  H      -8.448174     -6.234622      3.416886
  H     -10.142085     -5.052121      4.777193
  H      -5.542985     -3.194855      4.466067
  H      -1.656887     -5.444142      7.080367
  H      -2.333632     -5.005920      9.421066
  H      -5.821512     -5.847905      5.992790
  N      -4.673037     -2.791003      5.074806
  N      -5.096188     -1.759427      5.832212
  H      -6.238374     -1.411526      5.826171
  H      -4.404560     -1.189368      6.551730
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.562356523822
  N      -3.558744     -3.580622      2.127089
  C      -2.626822     -4.099674      1.141925
  C      -2.212586     -5.483610      1.639364
  N      -3.310129     -6.026633      2.482193
  C      -4.452071     -6.464774      1.612783
  C      -5.748805     -6.495289      2.421055
  N      -5.737485     -5.310776      3.258355
  Mo     -4.098854     -4.385664      3.812362
  N      -3.325316     -5.727450      4.982490
  C      -2.291227     -6.671236      4.595263
  C      -2.802845     -7.198465      3.256939
  H      -2.202008     -7.484189      5.327124
  H      -1.310065     -6.181499      4.489764
  H      -3.629592     -7.892686      3.443644
  H      -2.021160     -7.719826      2.689418
  H      -6.609430     -6.491919      1.737316
  H      -5.815764     -7.398226      3.052807
  H      -4.567054     -5.753287      0.787646
  H      -4.227341     -7.452534      1.188259
  H      -1.740615     -3.458654      1.035198
  H      -3.121928     -4.138764      0.158359
  H      -1.314992     -5.404846      2.264984
  H      -2.006128     -6.162164      0.800335
  C      -3.986214     -2.249384      2.070396
  C      -3.099923     -1.165018      1.877924
  C      -3.541891      0.146223      1.983946
  C      -4.858648      0.399004      2.354573
  F      -5.254105      1.673759      2.523897
  C      -5.783320     -0.636386      2.520821
  C      -7.166608     -0.443549      3.049803
  O      -8.039861     -1.269561      2.855267
  C      -7.494392      0.778530      3.956486
  O      -8.461075      1.462137      3.698804
  C      -6.591839      1.088991      5.142715
  O      -5.567534      0.490760      5.456484
  Cl     -7.052654      2.549572      5.965275
  C      -5.348606     -1.954124      2.281183
  C      -6.876541     -4.812088      3.878117
  C      -8.179159     -5.332025      3.935921
  C      -9.138091     -4.669064      4.705892
  C      -8.838465     -3.519665      5.434619
  F      -9.795694     -2.966260      6.201148
  C      -7.560818     -2.942059      5.424468
  C      -7.220467     -1.640294      6.162427
  O      -7.969257     -0.604732      6.152084
  C      -5.739928     -1.622390      6.836281
  O      -4.676525     -2.727391      6.589129
  C      -5.422918     -0.433452      7.708103
  O      -6.140753      0.357549      8.225273
  Cl     -3.641046     -0.388547      7.932317
  C      -6.626060     -3.635403      4.587319
  C      -3.682827     -5.575846      6.321833
  C      -2.704838     -5.401567      7.330323
  C      -3.062832     -5.160583      8.645283
  C      -4.408258     -5.078663      8.977756
  F      -4.739357     -4.801924     10.253759
  C      -5.411980     -5.302352      8.029124
  C      -6.854718     -5.203558      8.336619
  O      -7.731438     -5.443351      7.522633
  C      -7.284739     -4.656174      9.714956
  O      -7.714972     -5.325059     10.618842
  C      -7.178518     -3.113328      9.766748
  O      -6.307187     -2.491512      9.212291
  Cl     -8.477882     -2.361263     10.640601
  C      -5.031733     -5.584955      6.701830
  H      -2.053994     -1.346747      1.642079
  H      -2.867086      0.982739      1.822217
  H      -6.110781     -2.729435      2.224987
  H      -8.456764     -6.240862      3.406627
  H     -10.151846     -5.056186      4.767056
  H      -5.540373     -3.197497      4.454996
  H      -1.649333     -5.455157      7.072336
  H      -2.313274     -5.014075      9.418591
  H      -5.820500     -5.853262      6.002808
  N      -4.647131     -2.792841      5.068927
  N      -5.079021     -1.741014      5.828155
  H      -6.258839     -1.386763      5.816955
  H      -4.381644     -1.154457      6.562368
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.642990237050
  N      -3.554102     -3.580806      2.118123
  C      -2.622108     -4.106402      1.135541
  C      -2.212012     -5.491051      1.633609
  N      -3.311705     -6.034006      2.476387
  C      -4.455867     -6.469856      1.605842
  C      -5.752761     -6.497639      2.411931
  N      -5.744375     -5.313116      3.250109
  Mo     -4.097832     -4.389100      3.807058
  N      -3.325300     -5.736963      4.983527
  C      -2.293770     -6.681976      4.590545
  C      -2.806975     -7.207457      3.252788
  H      -2.205354     -7.495862      5.322266
  H      -1.310977     -6.194786      4.483748
  H      -3.635726     -7.899791      3.438938
  H      -2.026545     -7.730227      2.683500
  H      -6.612775     -6.492927      1.726420
  H      -5.821571     -7.401665      3.042833
  H      -4.567185     -5.757011      0.781046
  H      -4.231795     -7.458298      1.180928
  H      -1.733327     -3.467644      1.029834
  H      -3.116086     -4.144619      0.150929
  H      -1.314909     -5.414614      2.260852
  H      -2.005916     -6.171030      0.794911
  C      -3.978194     -2.246124      2.061254
  C      -3.086539     -1.165368      1.871779
  C      -3.523829      0.148455      1.981318
  C      -4.841419      0.404237      2.350640
  F      -5.233685      1.679997      2.522763
  C      -5.771222     -0.627881      2.512917
  C      -7.157709     -0.434375      3.036960
  O      -8.029839     -1.260123      2.834580
  C      -7.505190      0.785041      3.943913
  O      -8.475438      1.456910      3.671226
  C      -6.622172      1.106709      5.145985
  O      -5.596740      0.519389      5.470413
  Cl     -7.111119      2.562082      5.966555
  C      -5.339667     -1.945715      2.271709
  C      -6.886537     -4.813444      3.869328
  C      -8.188580     -5.336116      3.925590
  C      -9.146630     -4.671765      4.695766
  C      -8.845135     -3.521389      5.424741
  F      -9.804477     -2.967763      6.188680
  C      -7.567934     -2.941381      5.416639
  C      -7.244368     -1.631898      6.159199
  O      -8.006633     -0.605610      6.143695
  C      -5.747884     -1.604471      6.861293
  O      -4.641183     -2.738393      6.620204
  C      -5.451513     -0.414940      7.732188
  O      -6.183112      0.365770      8.242479
  Cl     -3.660386     -0.358216      7.965048
  C      -6.639054     -3.636378      4.579220
  C      -3.680317     -5.586033      6.325074
  C      -2.697583     -5.412712      7.330064
  C      -3.047774     -5.170538      8.647436
  C      -4.392356     -5.086178      8.984559
  F      -4.717209     -4.807784     10.262486
  C      -5.400893     -5.307713      8.040456
  C      -6.841656     -5.202973      8.355899
  O      -7.724612     -5.442137      7.547272
  C      -7.274952     -4.654062      9.734051
  O      -7.706801     -5.329973     10.632503
  C      -7.174632     -3.108829      9.801397
  O      -6.301956     -2.479966      9.258411
  Cl     -8.480219     -2.369843     10.684307
  C      -5.027428     -5.592314      6.711255
  H      -2.040027     -1.351625      1.637521
  H      -2.844876      0.983681      1.823106
  H      -6.103538     -2.719876      2.215182
  H      -8.466526     -6.246487      3.396427
  H     -10.161719     -5.058525      4.757533
  H      -5.537599     -3.200019      4.444897
  H      -1.642544     -5.467910      7.066003
  H      -2.293580     -5.024833      9.417872
  H      -5.819738     -5.857618      6.014260
  N      -4.617048     -2.795173      5.063973
  N      -5.056375     -1.725368      5.822594
  H      -6.274347     -1.364934      5.805107
  H      -4.353757     -1.124005      6.568653
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.711253441533
  N      -3.551628     -3.578612      2.110726
  C      -2.619358     -4.110226      1.130908
  C      -2.212396     -5.495146      1.629723
  N      -3.313775     -6.038886      2.472201
  C      -4.459580     -6.473086      1.600237
  C      -5.757054     -6.499296      2.403422
  N      -5.752915     -5.315221      3.242414
  Mo     -4.098775     -4.390845      3.803180
  N      -3.326955     -5.744124      4.987134
  C      -2.297418     -6.689567      4.587880
  C      -2.811115     -7.213510      3.250600
  H      -2.209351     -7.504353      5.319307
  H      -1.313358     -6.204273      4.480146
  H      -3.641515     -7.904399      3.435808
  H      -2.031595     -7.737070      2.679701
  H      -6.616087     -6.494079      1.715849
  H      -5.827293     -7.404342      3.033394
  H      -4.567201     -5.758839      0.775889
  H      -4.235084     -7.461825      1.175030
  H      -1.728583     -3.473072      1.026323
  H      -3.112006     -4.147829      0.145277
  H      -1.316005     -5.420392      2.258724
  H      -2.005986     -6.176418      0.791566
  C      -3.972331     -2.240968      2.053081
  C      -3.075899     -1.163442      1.866035
  C      -3.508885      0.152222      1.979183
  C      -4.826991      0.410155      2.348061
  F      -5.216212      1.686257      2.523632
  C      -5.761206     -0.619010      2.507305
  C      -7.149605     -0.424991      3.028505
  O      -8.020948     -1.250494      2.820848
  C      -7.512279      0.792578      3.935328
  O      -8.486410      1.453556      3.651564
  C      -6.642286      1.123656      5.147415
  O      -5.613988      0.545738      5.474686
  Cl     -7.152992      2.573783      5.969268
  C      -5.332791     -1.936656      2.264237
  C      -6.898249     -4.815787      3.860758
  C      -8.199329     -5.343289      3.914989
  C      -9.156258     -4.677982      4.684966
  C      -8.852001     -3.526251      5.414012
  F      -9.813470     -2.972268      6.174665
  C      -7.574659     -2.944667      5.406433
  C      -7.265099     -1.629756      6.150986
  O      -8.041451     -0.615142      6.131198
  C      -5.753016     -1.591984      6.879138
  O      -4.601747     -2.752644      6.646141
  C      -5.477552     -0.402774      7.747273
  O      -6.222096      0.367670      8.251872
  Cl     -3.676621     -0.332656      7.986917
  C      -6.653929     -3.638203      4.571229
  C      -3.678883     -5.594926      6.330835
  C      -2.691742     -5.422533      7.332288
  C      -3.034741     -5.179579      8.651890
  C      -4.378601     -5.093103      8.993100
  F      -4.698272     -4.813248     10.272561
  C      -5.391298     -5.312454      8.052965
  C      -6.829878     -5.201526      8.374923
  O      -7.718562     -5.440051      7.571386
  C      -7.266542     -4.650796      9.752189
  O      -7.700514     -5.332996     10.645254
  C      -7.171132     -3.103836      9.833478
  O      -6.296588     -2.469542      9.301769
  Cl     -8.482241     -2.376398     10.724755
  C      -5.024006     -5.598774      6.722535
  H      -2.029015     -1.353734      1.633131
  H      -2.826457      0.986322      1.824301
  H      -6.097841     -2.710231      2.208742
  H      -8.476768     -6.255376      3.386405
  H     -10.172450     -5.064223      4.747757
  H      -5.536906     -3.203592      4.434927
  H      -1.637335     -5.478771      7.062396
  H      -2.276472     -5.034565      9.419592
  H      -5.819478     -5.860636      6.027117
  N      -4.584471     -2.798562      5.058415
  N      -5.030580     -1.714001      5.812951
  H      -6.287321     -1.348238      5.788067
  H      -4.323798     -1.099220      6.567154
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.767492509755
  N      -3.549130     -3.576120      2.104780
  C      -2.616356     -4.111093      1.126846
  C      -2.211821     -5.495213      1.626526
  N      -3.314254     -6.039903      2.469090
  C      -4.461280     -6.472775      1.596637
  C      -5.760152     -6.498296      2.397936
  N      -5.762994     -5.315104      3.238258
  Mo     -4.100682     -4.391500      3.801008
  N      -3.329088     -5.746880      4.991295
  C      -2.299660     -6.691658      4.585611
  C      -2.812206     -7.214960      3.249257
  H      -2.210971     -7.507149      5.316679
  H      -1.315306     -6.206609      4.477466
  H      -3.643272     -7.905524      3.433605
  H      -2.032968     -7.738343      2.676921
  H      -6.617802     -6.493739      1.707950
  H      -5.830802     -7.404087      3.027139
  H      -4.566200     -5.757302      0.772814
  H      -4.235583     -7.461552      1.171089
  H      -1.723984     -3.475074      1.023032
  H      -3.107791     -4.148443      0.140337
  H      -1.316123     -5.421439      2.257128
  H      -2.004752     -6.177710      0.789031
  C      -3.967572     -2.235955      2.047079
  C      -3.066926     -1.161277      1.862215
  C      -3.494944      0.155143      1.977574
  C      -4.813567      0.414899      2.346196
  F      -5.197902      1.691420      2.523819
  C      -5.752003     -0.610498      2.504073
  C      -7.141039     -0.411776      3.023501
  O      -8.014351     -1.234882      2.813750
  C      -7.510342      0.807678      3.927500
  O      -8.485137      1.463026      3.635233
  C      -6.647270      1.145956      5.145835
  O      -5.619355      0.571525      5.472970
  Cl     -7.168982      2.594974      5.967594
  C      -5.326776     -1.929243      2.259320
  C      -6.914043     -4.816528      3.856096
  C      -8.217825     -5.353956      3.909745
  C      -9.175827     -4.692420      4.676402
  C      -8.871179     -3.536311      5.405594
  F      -9.838801     -2.988308      6.161688
  C      -7.591607     -2.953532      5.394490
  C      -7.285617     -1.634790      6.139925
  O      -8.072885     -0.633776      6.117938
  C      -5.756611     -1.587855      6.888231
  O      -4.559429     -2.775074      6.661181
  C      -5.500797     -0.399491      7.752034
  O      -6.256053      0.362438      8.253688
  Cl     -3.690217     -0.317071      7.996003
  C      -6.676780     -3.639816      4.565672
  C      -3.678134     -5.600522      6.337488
  C      -2.687245     -5.427828      7.335349
  C      -3.023888     -5.184905      8.657180
  C      -4.366670     -5.097910      9.002482
  F      -4.682258     -4.817256     10.283446
  C      -5.382591     -5.315924      8.065764
  C      -6.818885     -5.200085      8.393309
  O      -7.712678     -5.438418      7.594555
  C      -7.258526     -4.648045      9.769632
  O      -7.694109     -5.336328     10.657527
  C      -7.168191     -3.099796      9.864042
  O      -6.292280     -2.459810      9.343355
  Cl     -8.484455     -2.384227     10.763726
  C      -5.020922     -5.603352      6.734347
  H      -2.019852     -1.355463      1.630656
  H      -2.809444      0.987994      1.825188
  H      -6.092526     -2.702510      2.205544
  H      -8.492626     -6.268835      3.382144
  H     -10.191675     -5.081265      4.739627
  H      -5.547997     -3.212669      4.425497
  H      -1.633556     -5.483781      7.060016
  H      -2.261947     -5.040039      9.422057
  H      -5.819424     -5.862124      6.040576
  N      -4.550818     -2.808316      5.051098
  N      -5.004298     -1.710870      5.799595
  H      -6.299045     -1.339640      5.768347
  H      -4.294169     -1.085448      6.557718
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.815021105131
  N      -3.546734     -3.571911      2.102435
  C      -2.614071     -4.110524      1.126209
  C      -2.212709     -5.494890      1.625239
  N      -3.316104     -6.040643      2.467210
  C      -4.464984     -6.470261      1.594663
  C      -5.764590     -6.493889      2.394853
  N      -5.772496     -5.312111      3.237079
  Mo     -4.102086     -4.392044      3.801542
  N      -3.331122     -5.750247      4.997345
  C      -2.302822     -6.694663      4.584212
  C      -2.815320     -7.216381      3.248316
  H      -2.213642     -7.511379      5.314272
  H      -1.317913     -6.210478      4.475880
  H      -3.647641     -7.905950      3.431500
  H      -2.037049     -7.739899      2.674173
  H      -6.621008     -6.488499      1.702748
  H      -5.836764     -7.400839      3.022662
  H      -4.566707     -5.752681      0.772118
  H      -4.239805     -7.458909      1.167721
  H      -1.720039     -3.476023      1.023423
  H      -3.104393     -4.146680      0.138861
  H      -1.317656     -5.423356      2.257426
  H      -2.005400     -6.177996      0.787934
  C      -3.961808     -2.228842      2.043990
  C      -3.056240     -1.157704      1.862852
  C      -3.479703      0.160009      1.980814
  C      -4.799794      0.422434      2.345311
  F      -5.180681      1.699997      2.523382
  C      -5.742934     -0.599292      2.498165
  C      -7.135831     -0.397262      3.006307
  O      -8.009163     -1.218219      2.788636
  C      -7.520411      0.824340      3.902597
  O      -8.493154      1.473999      3.595199
  C      -6.673726      1.167933      5.133721
  O      -5.651029      0.594189      5.467855
  Cl     -7.213274      2.612602      5.954687
  C      -5.319676     -1.918619      2.254594
  C      -6.927928     -4.814105      3.854082
  C      -8.231711     -5.357521      3.906669
  C      -9.191262     -4.697871      4.672026
  C      -8.886891     -3.539844      5.401340
  F      -9.858007     -2.995387      6.154801
  C      -7.605240     -2.958014      5.386535
  C      -7.301042     -1.640977      6.129769
  O      -8.096302     -0.653845      6.108796
  C      -5.755847     -1.588442      6.894647
  O      -4.513293     -2.803020      6.673309
  C      -5.516831     -0.403818      7.752615
  O      -6.279135      0.351361      8.253493
  Cl     -3.695696     -0.311361      7.996072
  C      -6.695912     -3.637836      4.563697
  C      -3.675956     -5.608366      6.346427
  C      -2.681059     -5.437268      7.340529
  C      -3.011787     -5.195592      8.664477
  C      -4.353817     -5.107351      9.013639
  F      -4.665518     -4.827032     10.295955
  C      -5.373116     -5.322100      8.079929
  C      -6.807200     -5.200389      8.411814
  O      -7.705729     -5.437469      7.617352
  C      -7.249458     -4.647948      9.787017
  O      -7.687387     -5.341658     10.669729
  C      -7.162480     -3.099188      9.893173
  O      -6.284610     -2.455176      9.382888
  Cl     -8.482491     -2.393540     10.800996
  C      -5.016610     -5.609408      6.747772
  H      -2.008862     -1.356127      1.634503
  H      -2.790852      0.991367      1.832861
  H      -6.086132     -2.691458      2.200706
  H      -8.504025     -6.273786      3.379291
  H     -10.206854     -5.088203      4.735801
  H      -5.559536     -3.222236      4.419814
  H      -1.628314     -5.493163      7.059902
  H      -2.246505     -5.052190      9.426763
  H      -5.817978     -5.863147      6.054775
  N      -4.514721     -2.822480      5.044873
  N      -4.974189     -1.711534      5.786829
  H      -6.306480     -1.333107      5.749393
  H      -4.259976     -1.079434      6.545057
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.855736970481
  N      -3.548877     -3.566747      2.100998
  C      -2.615628     -4.107677      1.126455
  C      -2.214570     -5.491476      1.625165
  N      -3.317421     -6.040128      2.466712
  C      -4.467397     -6.469101      1.594843
  C      -5.767209     -6.492917      2.394520
  N      -5.781868     -5.312079      3.237829
  Mo     -4.106126     -4.392147      3.802934
  N      -3.332706     -5.750523      5.004891
  C      -2.303642     -6.692523      4.584741
  C      -2.815259     -7.214668      3.249407
  H      -2.212044     -7.509954      5.314055
  H      -1.319264     -6.207128      4.476140
  H      -3.647436     -7.904788      3.431940
  H      -2.036964     -7.737172      2.673918
  H      -6.622563     -6.488807      1.700582
  H      -5.839163     -7.400791      3.021429
  H      -4.567594     -5.749999      0.773312
  H      -4.241356     -7.457353      1.166820
  H      -1.721253     -3.473087      1.024258
  H      -3.104890     -4.143982      0.138360
  H      -1.320232     -5.420067      2.258710
  H      -2.005651     -6.175111      0.788395
  C      -3.962069     -2.221836      2.040394
  C      -3.053070     -1.153061      1.860731
  C      -3.471032      0.165825      1.980315
  C      -4.790228      0.430740      2.344299
  F      -5.167489      1.709376      2.525063
  C      -5.736591     -0.587479      2.496598
  C      -7.127153     -0.375910      3.003711
  O      -8.007011     -1.191013      2.790107
  C      -7.507331      0.854254      3.892199
  O      -8.477952      1.503261      3.580787
  C      -6.657002      1.204537      5.122758
  O      -5.636191      0.629400      5.452213
  Cl     -7.196318      2.651445      5.941956
  C      -5.318397     -1.908992      2.252529
  C      -6.942272     -4.818022      3.852569
  C      -8.242766     -5.369817      3.904042
  C      -9.206907     -4.713842      4.667877
  C      -8.907384     -3.553705      5.395806
  F      -9.882347     -3.013078      6.146482
  C      -7.625531     -2.969510      5.376983
  C      -7.325464     -1.656595      6.113107
  O      -8.130624     -0.685430      6.093748
  C      -5.765148     -1.594800      6.891026
  O      -4.473370     -2.832891      6.677579
  C      -5.544822     -0.412224      7.741145
  O      -6.314300      0.335911      8.241293
  Cl     -3.713014     -0.302291      7.983463
  C      -6.717752     -3.640841      4.561258
  C      -3.673051     -5.613902      6.356796
  C      -2.674772     -5.442410      7.347260
  C      -3.001047     -5.202504      8.672952
  C      -4.342702     -5.115343      9.025382
  F      -4.651664     -4.835656     10.308609
  C      -5.364694     -5.328736      8.094249
  C      -6.797014     -5.203330      8.429156
  O      -7.699265     -5.441054      7.638466
  C      -7.242451     -4.650297      9.802584
  O      -7.681774     -5.348276     10.681476
  C      -7.160058     -3.101292      9.916543
  O      -6.281009     -2.454004      9.414389
  Cl     -8.483529     -2.404241     10.831051
  C      -5.011928     -5.615554      6.761719
  H      -2.005893     -1.355526      1.633868
  H      -2.779168      0.995373      1.834554
  H      -6.086006     -2.681258      2.202816
  H      -8.509355     -6.288393      3.377440
  H     -10.220985     -5.108637      4.732022
  H      -5.578582     -3.235841      4.414047
  H      -1.622878     -5.496068      7.061943
  H      -2.233282     -5.058970      9.432998
  H      -5.815205     -5.865402      6.068935
  N      -4.485084     -2.839222      5.036223
  N      -4.953743     -1.716348      5.768234
  H      -6.323453     -1.334126      5.723602
  H      -4.237982     -1.077515      6.522278
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.891095066228
  N      -3.546680     -3.559536      2.104194
  C      -2.614182     -4.103877      1.130544
  C      -2.216849     -5.489153      1.626447
  N      -3.320488     -6.039014      2.466513
  C      -4.473040     -6.462305      1.595127
  C      -5.773173     -6.483296      2.394654
  N      -5.790483     -5.304452      3.240885
  Mo     -4.107093     -4.391489      3.807143
  N      -3.335134     -5.753359      5.013432
  C      -2.308220     -6.695436      4.584766
  C      -2.820367     -7.214672      3.249080
  H      -2.216426     -7.514959      5.311966
  H      -1.323014     -6.211481      4.476756
  H      -3.654422     -7.903109      3.429951
  H      -2.043512     -7.737763      2.671840
  H      -6.627483     -6.476755      1.699058
  H      -5.847823     -7.392809      3.019198
  H      -4.569617     -5.740030      0.775838
  H      -4.249714     -7.450153      1.164294
  H      -1.718026     -3.471258      1.029646
  H      -3.102504     -4.137861      0.141722
  H      -1.322986     -5.421305      2.261345
  H      -2.008021     -6.172282      0.789020
  C      -3.954907     -2.212026      2.042252
  C      -3.040828     -1.147084      1.867848
  C      -3.455876      0.173180      1.989477
  C      -4.778020      0.440796      2.344194
  F      -5.154199      1.720829      2.521898
  C      -5.728942     -0.574674      2.487687
  C      -7.127435     -0.363075      2.971104
  O      -8.004263     -1.177377      2.742474
  C      -7.531760      0.869085      3.845908
  O      -8.496216      1.514811      3.513521
  C      -6.707698      1.217886      5.096690
  O      -5.699873      0.635329      5.440510
  Cl     -7.269837      2.655253      5.917899
  C      -5.310260     -1.895709      2.249265
  C      -6.954111     -4.811420      3.854220
  C      -8.252564     -5.365752      3.904127
  C      -9.218825     -4.710288      4.668503
  C      -8.920815     -3.550566      5.397188
  F      -9.896861     -3.011212      6.146808
  C      -7.636824     -2.967530      5.375614
  C      -7.331985     -1.661417      6.106168
  O      -8.140095     -0.700464      6.093720
  C      -5.756704     -1.601429      6.891575
  O      -4.421663     -2.868475      6.681339
  C      -5.546809     -0.423861      7.737186
  O      -6.318127      0.320602      8.240320
  Cl     -3.703769     -0.304718      7.977493
  C      -6.732033     -3.634024      4.563984
  C      -3.669725     -5.623778      6.368239
  C      -2.667768     -5.456958      7.355475
  C      -2.989727     -5.220514      8.683133
  C      -4.330825     -5.130949      9.038662
  F      -4.636621     -4.853579     10.323102
  C      -5.355896     -5.337871      8.109372
  C      -6.786282     -5.205054      8.446235
  O      -7.692099     -5.439414      7.658031
  C      -7.233217     -4.652482      9.818546
  O      -7.676206     -5.353784     10.693147
  C      -7.150016     -3.104009      9.940365
  O      -6.267825     -2.456357      9.445865
  Cl     -8.473996     -2.411088     10.861549
  C      -5.007042     -5.622504      6.776129
  H      -1.993049     -1.353355      1.646606
  H      -2.760973      1.001407      1.849913
  H      -6.077950     -2.667886      2.197210
  H      -8.517174     -6.284660      3.377143
  H     -10.232592     -5.106203      4.732584
  H      -5.593264     -3.245568      4.414028
  H      -1.616900     -5.510903      7.065896
  H      -2.219525     -5.080713      9.441523
  H      -5.812619     -5.864244      6.082670
  N      -4.446155     -2.858585      5.031690
  N      -4.918017     -1.721745      5.756204
  H      -6.322099     -1.328627      5.707093
  H      -4.197100     -1.084242      6.503242
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.922120004392
  N      -3.553502     -3.553437      2.105427
  C      -2.619822     -4.098317      1.132872
  C      -2.219706     -5.482588      1.628018
  N      -3.321091     -6.037538      2.467567
  C      -4.474015     -6.462495      1.597912
  C      -5.773720     -6.485924      2.397918
  N      -5.799024     -5.307514      3.244666
  Mo     -4.113608     -4.391647      3.810200
  N      -3.335977     -5.750878      5.022530
  C      -2.306379     -6.688496      4.587201
  C      -2.816768     -7.210052      3.252050
  H      -2.210071     -7.508462      5.313555
  H      -1.322874     -6.201071      4.479124
  H      -3.649194     -7.900680      3.432786
  H      -2.038759     -7.731066      2.674228
  H      -6.627239     -6.482650      1.700986
  H      -5.846371     -7.396244      3.021809
  H      -4.571088     -5.739100      0.779579
  H      -4.249007     -7.449618      1.165908
  H      -1.724635     -3.464035      1.032202
  H      -3.107228     -4.133398      0.143448
  H      -1.326528     -5.412844      2.263907
  H      -2.007730     -6.165577      0.791058
  C      -3.960902     -2.205269      2.039907
  C      -3.044891     -1.141554      1.864561
  C      -3.453691      0.179818      1.986247
  C      -4.772791      0.450266      2.343791
  F      -5.144805      1.731498      2.525687
  C      -5.725557     -0.561830      2.491963
  C      -7.115957     -0.334696      2.984344
  O      -8.005109     -1.140576      2.772945
  C      -7.497477      0.913420      3.848969
  O      -8.460757      1.562537      3.523115
  C      -6.649500      1.273465      5.085311
  O      -5.639376      0.689416      5.414884
  Cl     -7.194768      2.720608      5.900633
  C      -5.314671     -1.886644      2.251880
  C      -6.968170     -4.822361      3.853985
  C      -8.260488     -5.387457      3.902651
  C      -9.234392     -4.738226      4.664927
  C      -8.946788     -3.575921      5.390876
  F      -9.927177     -3.040944      6.137362
  C      -7.665137     -2.985663      5.366086
  C      -7.365098     -1.684738      6.084230
  O      -8.183153     -0.739018      6.075910
  C      -5.777150     -1.613363      6.874412
  O      -4.389518     -2.899355      6.673752
  C      -5.585690     -0.434671      7.711354
  O      -6.363358      0.303218      8.214128
  Cl     -3.733291     -0.288953      7.951399
  C      -6.755583     -3.642469      4.561853
  C      -3.665403     -5.628210      6.379947
  C      -2.661029     -5.459844      7.364146
  C      -2.980759     -5.226506      8.693116
  C      -4.321762     -5.140103      9.050961
  F      -4.626238     -4.864246     10.335915
  C      -5.348614     -5.346747      8.123370
  C      -6.777818     -5.211890      8.461274
  O      -7.685927     -5.448316      7.675723
  C      -7.227185     -4.657873      9.831262
  O      -7.670558     -5.360519     10.704810
  C      -7.147717     -3.109379      9.953774
  O      -6.265018     -2.460931      9.462312
  Cl     -8.472683     -2.419977     10.879674
  C      -5.001619     -5.629875      6.789948
  H      -1.997853     -1.351567      1.643045
  H      -2.756060      1.005773      1.846242
  H      -6.083975     -2.657994      2.208668
  H      -8.516144     -6.309521      3.377033
  H     -10.245037     -5.142323      4.728736
  H      -5.623030     -3.264054      4.410143
  H      -1.610821     -5.509226      7.071089
  H      -2.209312     -5.085560      9.450096
  H      -5.807943     -5.867984      6.095713
  N      -4.424778     -2.878367      5.022113
  N      -4.909422     -1.730057      5.732089
  H      -6.348551     -1.336303      5.675350
  H      -4.190378     -1.088658      6.467385
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.949950493168
  N      -3.551371     -3.544429      2.113149
  C      -2.618868     -4.091867      1.140378
  C      -2.222686     -5.478730      1.630661
  N      -3.324632     -6.035502      2.468026
  C      -4.480758     -6.453037      1.599574
  C      -5.780367     -6.473524      2.400631
  N      -5.806644     -5.297501      3.251325
  Mo     -4.114005     -4.390833      3.817114
  N      -3.337822     -5.753920      5.031821
  C      -2.310905     -6.691755      4.587198
  C      -2.822391     -7.209449      3.251225
  H      -2.214280     -7.514610      5.310393
  H      -1.326527     -6.205864      4.480277
  H      -3.656875     -7.898195      3.430142
  H      -2.045993     -7.731303      2.671797
  H      -6.633233     -6.466750      1.702687
  H      -5.856082     -7.385950      3.021264
  H      -4.574539     -5.725651      0.784311
  H      -4.260274     -7.439485      1.163417
  H      -1.721790     -3.459860      1.041254
  H      -3.105565     -4.123477      0.150352
  H      -1.329782     -5.413475      2.267620
  H      -2.010884     -6.159895      0.792012
  C      -3.953107     -2.194148      2.046329
  C      -3.032385     -1.133872      1.877347
  C      -3.438990      0.188594      1.999729
  C      -4.761929      0.461553      2.343332
  F      -5.134451      1.744358      2.517910
  C      -5.719037     -0.548369      2.480169
  C      -7.119777     -0.319869      2.938184
  O      -8.006130     -1.123692      2.707233
  C      -7.525121      0.933887      3.782063
  O      -8.475731      1.585700      3.429074
  C      -6.710276      1.286178      5.045002
  O      -5.722296      0.684365      5.399392
  Cl     -7.276222      2.725233      5.859471
  C      -5.306541     -1.872999      2.250159
  C      -6.978255     -4.814200      3.859080
  C      -8.268537     -5.380549      3.906131
  C      -9.244599     -4.732523      4.669532
  C      -8.959721     -3.571391      5.396813
  F      -9.940168     -3.037301      6.143104
  C      -7.676916     -2.980882      5.370690
  C      -7.368933     -1.687089      6.082725
  O      -8.186632     -0.747411      6.086483
  C      -5.767953     -1.622517      6.871370
  O      -4.338331     -2.937845      6.670705
  C      -5.582698     -0.447846      7.707103
  O      -6.360197      0.287181      8.214745
  Cl     -3.720980     -0.290857      7.949048
  C      -6.766812     -3.633945      4.568748
  C      -3.660468     -5.640526      6.392191
  C      -2.652798     -5.479218      7.373818
  C      -2.969445     -5.251598      8.704759
  C      -4.309803     -5.162360      9.065349
  F      -4.611386     -4.890817     10.351714
  C      -5.339552     -5.360062      8.138842
  C      -6.767043     -5.217057      8.477642
  O      -7.677961     -5.448399      7.693294
  C      -7.215916     -4.664240      9.847298
  O      -7.663096     -5.368316     10.717875
  C      -7.132165     -3.116746      9.974372
  O      -6.246037     -2.470669      9.486916
  Cl     -8.453944     -2.426349     10.906755
  C      -4.995689     -5.638882      6.804316
  H      -1.984420     -1.347187      1.663392
  H      -2.738488      1.013294      1.866805
  H      -6.075571     -2.644433      2.202752
  H      -8.522524     -6.302384      3.379682
  H     -10.254579     -5.138429      4.732704
  H      -5.642808     -3.273669      4.416071
  H      -1.603551     -5.528743      7.077394
  H      -2.196170     -5.116175      9.460847
  H      -5.803936     -5.866555      6.108533
  N      -4.387537     -2.899658      5.021960
  N      -4.874976     -1.736237      5.723266
  H      -6.344492     -1.329506      5.663812
  H      -4.151865     -1.103107      6.445383
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.975229271668
  N      -3.555475     -3.537953      2.118375
  C      -2.623084     -4.086345      1.145389
  C      -2.225914     -5.473779      1.632587
  N      -3.326019     -6.034929      2.468723
  C      -4.483632     -6.450885      1.602591
  C      -5.782382     -6.472157      2.405211
  N      -5.813645     -5.296964      3.257587
  Mo     -4.118105     -4.391590      3.822007
  N      -3.338145     -5.753530      5.040502
  C      -2.310352     -6.688501      4.588445
  C      -2.821213     -7.206774      3.252596
  H      -2.210195     -7.512761      5.309712
  H      -1.326970     -6.200554      4.482022
  H      -3.655148     -7.896434      3.431204
  H      -2.044451     -7.727899      2.672829
  H      -6.634870     -6.466496      1.706583
  H      -5.857478     -7.385847      3.024209
  H      -4.577388     -5.721378      0.789140
  H      -4.264581     -7.436630      1.163840
  H      -1.726013     -3.454141      1.046676
  H      -3.109291     -4.117201      0.154939
  H      -1.333325     -5.408745      2.270177
  H      -2.011925     -6.153538      0.793185
  C      -3.953818     -2.186519      2.048424
  C      -3.030033     -1.128736      1.879698
  C      -3.431588      0.195308      2.001385
  C      -4.753508      0.472454      2.343878
  F      -5.122102      1.756998      2.519071
  C      -5.713261     -0.534276      2.483318
  C      -7.111053     -0.296099      2.940583
  O      -8.003080     -1.097002      2.720586
  C      -7.510242      0.971067      3.768059
  O      -8.460251      1.621282      3.413088
  C      -6.686415      1.337559      5.024632
  O      -5.698849      0.736829      5.376062
  Cl     -7.250862      2.781426      5.829659
  C      -5.305626     -1.861164      2.255000
  C      -6.989725     -4.820767      3.861508
  C      -8.275037     -5.395275      3.907279
  C      -9.257550     -4.753065      4.669268
  C      -8.982471     -3.589966      5.394638
  F      -9.965860     -3.059095      6.138596
  C      -7.702466     -2.992172      5.366897
  C      -7.395310     -1.701667      6.067576
  O      -8.217484     -0.771671      6.080973
  C      -5.784032     -1.632106      6.851866
  O      -4.304066     -2.968077      6.657284
  C      -5.612032     -0.455587      7.683115
  O      -6.394508      0.273365      8.191864
  Cl     -3.744334     -0.271702      7.930308
  C      -6.785598     -3.638120      4.570248
  C      -3.654439     -5.648939      6.403422
  C      -2.644564     -5.489971      7.382824
  C      -2.959923     -5.267487      8.715150
  C      -4.300015     -5.179162      9.077637
  F      -4.600149     -4.910871     10.364823
  C      -5.331600     -5.372585      8.151998
  C      -6.758096     -5.224849      8.490630
  O      -7.670647     -5.455320      7.707438
  C      -7.207256     -4.670481      9.858660
  O      -7.655962     -5.373515     10.729378
  C      -7.122226     -3.123319      9.983403
  O      -6.234721     -2.479904      9.495431
  Cl     -8.440847     -2.430050     10.920050
  C      -4.989139     -5.648048      6.816918
  H      -1.982623     -1.346038      1.667020
  H      -2.728092      1.017539      1.868970
  H      -6.076047     -2.631706      2.214545
  H      -8.521664     -6.319350      3.381679
  H     -10.264544     -5.166494      4.731781
  H      -5.674892     -3.289835      4.417973
  H      -1.595916     -5.536160      7.083871
  H      -2.185802     -5.133879      9.470676
  H      -5.798117     -5.868529      6.119442
  N      -4.364883     -2.918908      5.018428
  N      -4.864226     -1.741079      5.703900
  H      -6.364148     -1.330528      5.638558
  H      -4.143919     -1.112071      6.408048
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8050.998470389548
  N      -3.556005     -3.530038      2.127134
  C      -2.625003     -4.079602      1.152801
  C      -2.229685     -5.469411      1.634546
  N      -3.328895     -6.034003      2.468866
  C      -4.489681     -6.444321      1.605501
  C      -5.787194     -6.464554      2.410799
  N      -5.820126     -5.291178      3.266560
  Mo     -4.119337     -4.392107      3.828942
  N      -3.337653     -5.755590      5.048378
  C      -2.311363     -6.689521      4.587570
  C      -2.823562     -7.205694      3.251522
  H      -2.208986     -7.516350      5.305703
  H      -1.328003     -6.201479      4.481845
  H      -3.658311     -7.894688      3.429542
  H      -2.047768     -7.727324      2.670770
  H      -6.639846     -6.457154      1.712220
  H      -5.863255     -7.380177      3.026901
  H      -4.582524     -5.711369      0.794966
  H      -4.275163     -7.429267      1.162475
  H      -1.726711     -3.448929      1.054972
  H      -3.111101     -4.107334      0.162075
  H      -1.337075     -5.407484      2.272557
  H      -2.015033     -6.146580      0.793068
  C      -3.949500     -2.177201      2.055481
  C      -3.021993     -1.122081      1.890506
  C      -3.419614      0.203026      2.010801
  C      -4.742930      0.483735      2.342932
  F      -5.109974      1.770065      2.511438
  C      -5.706283     -0.520118      2.477143
  C      -7.108270     -0.272480      2.910662
  O      -8.003568     -1.068552      2.684652
  C      -7.511418      1.008399      3.713896
  O      -8.448784      1.664572      3.338700
  C      -6.704319      1.373978      4.984601
  O      -5.736017      0.756486      5.356871
  Cl     -7.273525      2.820909      5.779028
  C      -5.300703     -1.849114      2.257717
  C      -6.999212     -4.820434      3.868116
  C      -8.281325     -5.400208      3.913024
  C      -9.268145     -4.763185      4.674993
  C      -9.000131     -3.599476      5.399855
  F      -9.984719     -3.071069      6.143153
  C      -7.722393     -2.996471      5.371049
  C      -7.413373     -1.709078      6.063950
  O      -8.236507     -0.785493      6.091493
  C      -5.792873     -1.640420      6.839336
  O      -4.265170     -2.999243      6.645543
  C      -5.630809     -0.463808      7.671165
  O      -6.417928      0.258125      8.182735
  Cl     -3.759988     -0.256288      7.929518
  C      -6.799781     -3.636736      4.577626
  C      -3.646815     -5.660977      6.414148
  C      -2.634319     -5.508152      7.391513
  C      -2.948029     -5.292623      8.725599
  C      -4.287545     -5.203224      9.090489
  F      -4.585340     -4.940150     10.379090
  C      -5.321540     -5.388465      8.165603
  C      -6.746901     -5.234156      8.504545
  O      -7.661280     -5.460482      7.721876
  C      -7.194664     -4.680533      9.872624
  O      -7.645617     -5.383159     10.742534
  C      -7.105266     -3.134167      9.997519
  O      -6.215721     -2.494363      9.508894
  Cl     -8.418233     -2.436737     10.940239
  C      -4.981117     -5.658533      6.829352
  H      -1.974257     -1.342890      1.683240
  H      -2.713031      1.023193      1.882231
  H      -6.071851     -2.619138      2.217809
  H      -8.523094     -6.325250      3.387254
  H     -10.272793     -5.182382      4.736988
  H      -5.704034     -3.301418      4.426528
  H      -1.586378     -5.552617      7.090062
  H      -2.172766     -5.163852      9.480760
  H      -5.791345     -5.868812      6.130005
  N      -4.338234     -2.936348      5.023080
  N      -4.847949     -1.742728      5.694337
  H      -6.375175     -1.325273      5.625199
  H      -4.130397     -1.123799      6.378832
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.020089342919
  N      -3.556442     -3.523830      2.135456
  C      -2.627444     -4.074511      1.159173
  C      -2.233596     -5.466529      1.635459
  N      -3.331497     -6.034468      2.468355
  C      -4.495502     -6.439589      1.608400
  C      -5.791248     -6.458979      2.416978
  N      -5.825722     -5.287005      3.275696
  Mo     -4.120057     -4.393554      3.834986
  N      -3.336077     -5.757792      5.054627
  C      -2.311274     -6.690820      4.585742
  C      -2.825139     -7.205548      3.249914
  H      -2.206347     -7.519929      5.300979
  H      -1.328058     -6.202542      4.480340
  H      -3.660492     -7.893951      3.428022
  H      -2.050314     -7.728020      2.668494
  H      -6.644417     -6.450368      1.718907
  H      -5.867661     -7.376333      3.030504
  H      -4.588134     -5.703551      0.800553
  H      -4.285844     -7.423845      1.161275
  H      -1.727930     -3.445482      1.061685
  H      -3.113914     -4.099200      0.168413
  H      -1.340723     -5.407422      2.273478
  H      -2.018401     -6.141018      0.791826
  C      -3.944781     -2.169444      2.062370
  C      -3.013280     -1.117529      1.899725
  C      -3.406315      0.209026      2.018497
  C      -4.730254      0.494396      2.343657
  F      -5.094042      1.782781      2.507445
  C      -5.697155     -0.506215      2.476348
  C      -7.101122     -0.249828      2.894058
  O      -7.998858     -1.043867      2.669306
  C      -7.507025      1.044703      3.673160
  O      -8.436988      1.701517      3.282405
  C      -6.710392      1.418838      4.950422
  O      -5.753821      0.794767      5.338188
  Cl     -7.284917      2.870729      5.729644
  C      -5.294703     -1.837226      2.263460
  C      -7.008144     -4.822588      3.874669
  C      -8.286779     -5.408992      3.919138
  C      -9.278575     -4.778318      4.680687
  C      -9.019009     -3.612952      5.404224
  F     -10.005412     -3.087564      6.146566
  C      -7.744655     -3.003058      5.374286
  C      -7.436361     -1.716143      6.058972
  O      -8.260127     -0.798972      6.101193
  C      -5.808609     -1.645658      6.822117
  O      -4.231147     -3.024561      6.629457
  C      -5.658095     -0.467530      7.655304
  O      -6.452729      0.245341      8.168195
  Cl     -3.788343     -0.231928      7.929500
  C      -6.814963     -3.637519      4.584530
  C      -3.638240     -5.672638      6.422994
  C      -2.623454     -5.525710      7.398605
  C      -2.936135     -5.317104      8.734249
  C      -4.275129     -5.226682      9.101238
  F      -4.570835     -4.968768     10.391155
  C      -5.311264     -5.403941      8.176915
  C      -6.735777     -5.243274      8.515682
  O      -7.651410     -5.465804      7.733126
  C      -7.182136     -4.689602      9.883652
  O      -7.634971     -5.390893     10.753623
  C      -7.088373     -3.143893     10.006748
  O      -6.197361     -2.508291      9.515558
  Cl     -8.395016     -2.440928     10.954770
  C      -4.972383     -5.668635      6.839673
  H      -1.965714     -1.342415      1.696031
  H      -2.696414      1.026633      1.892069
  H      -6.067104     -2.606246      2.226777
  H      -8.522639     -6.335485      3.393551
  H     -10.280267     -5.204571      4.742353
  H      -5.734676     -3.312327      4.435423
  H      -1.576092     -5.568292      7.095159
  H      -2.160027     -5.193041      9.489295
  H      -5.783602     -5.868814      6.138370
  N      -4.315354     -2.950349      5.030394
  N      -4.839138     -1.739963      5.684340
  H      -6.391530     -1.318344      5.610835
  H      -4.127343     -1.131889      6.346675
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.040351354305
  N      -3.555505     -3.518114      2.144727
  C      -2.629402     -4.069815      1.165711
  C      -2.237947     -5.464527      1.635729
  N      -3.334704     -6.035321      2.467322
  C      -4.502622     -6.434080      1.611321
  C      -5.796047     -6.452196      2.423948
  N      -5.830747     -5.281805      3.285992
  Mo     -4.119456     -4.395240      3.841224
  N      -3.333431     -5.760787      5.059275
  C      -2.311030     -6.693685      4.582401
  C      -2.827709     -7.206355      3.247049
  H      -2.203835     -7.525226      5.294566
  H      -1.327661     -6.205855      4.476961
  H      -3.664025     -7.893620      3.425648
  H      -2.054470     -7.730273      2.664710
  H      -6.650205     -6.441666      1.727001
  H      -5.872913     -7.371400      3.034662
  H      -4.595180     -5.694718      0.806418
  H      -4.299018     -7.417633      1.159632
  H      -1.728226     -3.443113      1.068408
  H      -3.116731     -4.090568      0.175160
  H      -1.344532     -5.409187      2.273415
  H      -2.022957     -6.135918      0.789449
  C      -3.938220     -2.162020      2.070942
  C      -3.002321     -1.113594      1.911287
  C      -3.390583      0.214371      2.027983
  C      -4.715409      0.504775      2.344096
  F      -5.075832      1.795325      2.501057
  C      -5.686284     -0.492302      2.473943
  C      -7.093297     -0.226466      2.870954
  O      -7.993070     -1.018108      2.644345
  C      -7.502708      1.081892      3.623694
  O      -8.421966      1.740997      3.212799
  C      -6.722953      1.461434      4.911628
  O      -5.783252      0.827025      5.321247
  Cl     -7.303119      2.919065      5.674043
  C      -5.286961     -1.825593      2.269388
  C      -7.016235     -4.823732      3.882982
  C      -8.291692     -5.416785      3.927489
  C      -9.288122     -4.793082      4.689043
  C      -9.036789     -3.626038      5.411372
  F     -10.024873     -3.104048      6.153319
  C      -7.766161     -3.009202      5.380263
  C      -7.459607     -1.721684      6.057912
  O      -8.282991     -0.810180      6.116433
  C      -5.826094     -1.649159      6.805701
  O      -4.198678     -3.046778      6.612173
  C      -5.687468     -0.469776      7.642869
  O      -6.491705      0.231913      8.156662
  Cl     -3.823086     -0.205214      7.937640
  C      -6.829523     -3.637906      4.593723
  C      -3.628701     -5.684668      6.430160
  C      -2.611572     -5.544485      7.404075
  C      -2.923212     -5.343165      8.741274
  C      -4.261592     -5.251242      9.110542
  F      -4.554937     -4.999045     10.401911
  C      -5.299970     -5.419626      8.186823
  C      -6.723708     -5.252583      8.525752
  O      -7.640496     -5.470589      7.743137
  C      -7.168109     -4.699769      9.894325
  O      -7.622481     -5.400123     10.764181
  C      -7.069543     -3.154825     10.016369
  O      -6.177385     -2.523491      9.521926
  Cl     -8.368828     -2.446331     10.970528
  C      -4.962765     -5.678358      6.848483
  H      -1.954854     -1.342722      1.711956
  H      -2.677126      1.029239      1.904116
  H      -6.060849     -2.593366      2.234672
  H      -8.521840     -6.344537      3.401821
  H     -10.286704     -5.226557      4.750614
  H      -5.763343     -3.320744      4.446986
  H      -1.564780     -5.585687      7.098775
  H      -2.146212     -5.224584      9.496256
  H      -5.775066     -5.867850      6.145339
  N      -4.293291     -2.961452      5.042997
  N      -4.833441     -1.733668      5.678410
  H      -6.408242     -1.308998      5.601033
  H      -4.128819     -1.138154      6.317864
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.059341754361
  N      -3.553483     -3.513284      2.154460
  C      -2.631145     -4.065909      1.171989
  C      -2.242634     -5.463547      1.635272
  N      -3.338309     -6.036747      2.465808
  C      -4.510570     -6.428503      1.614208
  C      -5.801160     -6.445106      2.431459
  N      -5.835174     -5.276295      3.296913
  Mo     -4.117790     -4.397244      3.847262
  N      -3.329779     -5.764306      5.062213
  C      -2.310445     -6.697711      4.577790
  C      -2.830875     -7.208076      3.243224
  H      -2.201149     -7.531616      5.286946
  H      -1.326719     -6.210831      4.471861
  H      -3.668364     -7.893800      3.422801
  H      -2.059710     -7.733954      2.659804
  H      -6.656687     -6.432340      1.736136
  H      -5.878404     -7.366172      3.039324
  H      -4.603252     -5.685768      0.812338
  H      -4.313804     -7.411352      1.157741
  H      -1.728025     -3.442017      1.074558
  H      -3.119865     -4.082117      0.181920
  H      -1.348420     -5.412564      2.272267
  H      -2.028466     -6.131598      0.786034
  C      -3.930253     -2.155275      2.080746
  C      -2.989578     -1.110761      1.924193
  C      -3.372939      0.218717      2.038706
  C      -4.698649      0.514579      2.345708
  F      -5.055266      1.807371      2.495633
  C      -5.673648     -0.478797      2.472881
  C      -7.083809     -0.204284      2.848829
  O      -7.984528     -0.994852      2.620816
  C      -7.497797      1.117247      3.574174
  O      -8.406463      1.777230      3.142144
  C      -6.736797      1.503295      4.872471
  O      -5.813904      0.860311      5.304737
  Cl     -7.322620      2.967631      5.616044
  C      -5.277615     -1.814224      2.276708
  C      -7.023732     -4.824720      3.892283
  C      -8.296009     -5.424770      3.937168
  C      -9.297028     -4.808592      4.699001
  C      -9.054155     -3.639587      5.420032
  F     -10.044127     -3.121469      6.161822
  C      -7.787564     -3.015478      5.387689
  C      -7.483825     -1.726107      6.058601
  O      -8.305931     -0.819617      6.134143
  C      -5.845853     -1.650345      6.788322
  O      -4.168444     -3.065298      6.593401
  C      -5.719520     -0.469623      7.630984
  O      -6.535064      0.219367      8.144801
  Cl     -3.864599     -0.176362      7.948805
  C      -6.844086     -3.638504      4.604216
  C      -3.618575     -5.696383      6.435396
  C      -2.599153     -5.563154      7.407655
  C      -2.909816     -5.369013      8.746297
  C      -4.247563     -5.275294      9.117856
  F      -4.538463     -5.028937     10.410677
  C      -5.288150     -5.434629      8.194763
  C      -6.711232     -5.261512      8.534024
  O      -7.628977     -5.475021      7.751274
  C      -7.153531     -4.709705      9.903429
  O      -7.608819     -5.409259     10.773362
  C      -7.050637     -3.165493     10.024230
  O      -6.158117     -2.538241      9.525369
  Cl     -8.342117     -2.451720     10.984789
  C      -4.952602     -5.687272      6.855379
  H      -1.942313     -1.344357      1.729100
  H      -2.655788      1.030680      1.917299
  H      -6.053268     -2.580457      2.243978
  H      -8.520334     -6.353750      3.411304
  H     -10.292254     -5.249659      4.760671
  H      -5.789649     -3.327180      4.460084
  H      -1.552899     -5.603313      7.100676
  H      -2.131957     -5.256186      9.501259
  H      -5.765946     -5.865990      6.150507
  N      -4.272570     -2.970216      5.059865
  N      -4.831699     -1.724212      5.674589
  H      -6.425973     -1.297879      5.593498
  H      -4.134785     -1.141420      6.291325
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.077004264328
  N      -3.550333     -3.508963      2.165007
  C      -2.632660     -4.062381      1.178335
  C      -2.247749     -5.463266      1.634300
  N      -3.342467     -6.038491      2.463962
  C      -4.519521     -6.422458      1.617130
  C      -5.806770     -6.437340      2.439531
  N      -5.839145     -5.270214      3.308588
  Mo     -4.115074     -4.399401      3.853389
  N      -3.325088     -5.768405      5.063598
  C      -2.309571     -6.702938      4.571976
  C      -2.834840     -7.210586      3.238461
  H      -2.198360     -7.539175      5.278157
  H      -1.325255     -6.217581      4.465032
  H      -3.673740     -7.894335      3.419479
  H      -2.066331     -7.738888      2.653636
  H      -6.664028     -6.421922      1.746314
  H      -5.884376     -7.360333      3.044432
  H      -4.612448     -5.676197      0.818472
  H      -4.330362     -7.404533      1.155566
  H      -1.727302     -3.441796      1.080513
  H      -3.123319     -4.073302      0.189037
  H      -1.352491     -5.417369      2.270267
  H      -2.035062     -6.127674      0.781738
  C      -3.920965     -2.148868      2.092190
  C      -2.975312     -1.108514      1.938964
  C      -3.353902      0.222501      2.050943
  C      -4.680557      0.523965      2.348185
  F      -5.033346      1.819013      2.490280
  C      -5.659682     -0.465678      2.472562
  C      -7.073262     -0.183137      2.826014
  O      -7.974062     -0.973622      2.596617
  C      -7.492379      1.151193      3.522483
  O      -8.389454      1.811540      3.067624
  C      -6.752594      1.543576      4.831543
  O      -5.848152      0.891904      5.288102
  Cl     -7.343155      3.015816      5.554521
  C      -5.266897     -1.803155      2.285352
  C      -7.030725     -4.825278      3.902735
  C      -8.299748     -5.432602      3.948180
  C      -9.305291     -4.824428      4.710633
  C      -9.071044     -3.653375      5.430366
  F     -10.063112     -3.139593      6.172223
  C      -7.808613     -3.021883      5.396856
  C      -7.508482     -1.729972      6.061057
  O      -8.328449     -0.827779      6.153945
  C      -5.867018     -1.649626      6.770570
  O      -4.140085     -3.080997      6.574900
  C      -5.753161     -0.467599      7.619896
  O      -6.581061      0.207727      8.132810
  Cl     -3.911240     -0.147839      7.962274
  C      -6.858550     -3.639172      4.616332
  C      -3.607982     -5.707775      6.438838
  C      -2.586285     -5.581641      7.409413
  C      -2.895903     -5.394484      8.749401
  C      -4.232999     -5.298683      9.123278
  F      -4.521380     -5.058218     10.417547
  C      -5.275769     -5.448921      8.200862
  C      -6.698265     -5.270170      8.540764
  O      -7.616891     -5.479335      7.757940
  C      -7.138368     -4.719655      9.911234
  O      -7.593760     -5.418790     10.781365
  C      -7.032030     -3.176102     10.030840
  O      -6.140127     -2.552376      9.526505
  Cl     -8.315354     -2.457893     10.998451
  C      -4.941935     -5.695394      6.860462
  H      -1.928272     -1.346606      1.748243
  H      -2.633069      1.031538      1.931979
  H      -6.044481     -2.567678      2.254371
  H      -8.518215     -6.362678      3.421874
  H     -10.296966     -5.273338      4.772505
  H      -5.812977     -3.331857      4.474941
  H      -1.540560     -5.621087      7.100823
  H      -2.117181     -5.287623      9.504340
  H      -5.756283     -5.863306      6.153986
  N      -4.252906     -2.977805      5.081242
  N      -4.833424     -1.712691      5.672979
  H      -6.444019     -1.285829      5.588212
  H      -4.143230     -1.141521      6.268571
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.093288477327
  N      -3.546317     -3.504857      2.176551
  C      -2.634208     -4.058922      1.184920
  C      -2.253443     -5.463372      1.632942
  N      -3.347256     -6.040433      2.461909
  C      -4.529478     -6.415945      1.620180
  C      -5.812874     -6.429064      2.448231
  N      -5.842801     -5.263753      3.321094
  Mo     -4.111468     -4.401690      3.859791
  N      -3.319283     -5.773136      5.063676
  C      -2.308286     -6.709255      4.565086
  C      -2.839553     -7.213749      3.232836
  H      -2.195231     -7.547795      5.268310
  H      -1.323194     -6.225923      4.456486
  H      -3.680017     -7.895175      3.415795
  H      -2.074293     -7.744797      2.646146
  H      -6.672214     -6.410681      1.757584
  H      -5.890736     -7.354069      3.050053
  H      -4.622811     -5.665970      0.824950
  H      -4.348514     -7.397106      1.153161
  H      -1.726373     -3.442061      1.086418
  H      -3.127389     -4.063833      0.196714
  H      -1.356897     -5.423240      2.267529
  H      -2.042864     -6.123799      0.776680
  C      -3.910748     -2.142559      2.105454
  C      -2.960010     -1.106543      1.955762
  C      -3.333985      0.226034      2.064775
  C      -4.661603      0.533191      2.351624
  F      -5.010603      1.830514      2.485163
  C      -5.644830     -0.452696      2.473219
  C      -7.061954     -0.162562      2.802992
  O      -7.962236     -0.953803      2.572829
  C      -7.486091      1.184494      3.468804
  O      -8.370340      1.844876      2.989651
  C      -6.769406      1.583093      4.788706
  O      -5.885153      0.922565      5.270642
  Cl     -7.362491      3.065030      5.488964
  C      -5.255262     -1.792188      2.295537
  C      -7.037323     -4.825719      3.914390
  C      -8.302876     -5.440703      3.960443
  C      -9.312983     -4.841022      4.723844
  C      -9.087664     -3.667879      5.442245
  F     -10.082080     -3.158873      6.184270
  C      -7.829420     -3.028889      5.407710
  C      -7.533583     -1.734049      6.064629
  O      -8.350699     -0.835510      6.174501
  C      -5.889145     -1.647202      6.752423
  O      -4.113445     -3.094523      6.558771
  C      -5.787801     -0.463694      7.608766
  O      -6.628418      0.197898      8.119581
  Cl     -3.961562     -0.120862      7.976049
  C      -6.872918     -3.640211      4.630134
  C      -3.596943     -5.718924      6.440710
  C      -2.573026     -5.599844      7.409543
  C      -2.881482     -5.419349      8.750796
  C      -4.217923     -5.321268      9.126962
  F      -4.503807     -5.086586     10.422650
  C      -5.262804     -5.462647      8.205257
  C      -6.684760     -5.278880      8.546098
  O      -7.604249     -5.484171      7.763368
  C      -7.122737     -4.729705      9.917683
  O      -7.577206     -5.428759     10.788286
  C      -7.014451     -3.186637     10.035820
  O      -6.124516     -2.565532      9.524759
  Cl     -8.289542     -2.465212     11.011150
  C      -4.930717     -5.703010      6.863876
  H      -1.913206     -1.349128      1.769553
  H      -2.609507      1.032144      1.948203
  H      -6.034917     -2.554837      2.266183
  H      -8.515375     -6.371727      3.433394
  H     -10.300907     -5.298060      4.785949
  H      -5.833469     -3.335453      4.491589
  H      -1.527821     -5.638772      7.099351
  H      -2.101911     -5.318483      9.505690
  H      -5.745971     -5.860234      6.155891
  N      -4.234445     -2.985524      5.107018
  N      -4.838548     -1.700248      5.673010
  H      -6.462223     -1.273934      5.584289
  H      -4.152626     -1.138151      6.250047
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.108084873679
  N      -3.541870     -3.500578      2.189261
  C      -2.636169     -4.055113      1.191938
  C      -2.259911     -5.463393      1.631370
  N      -3.352740     -6.042365      2.459819
  C      -4.540392     -6.408987      1.623505
  C      -5.819412     -6.420553      2.457702
  N      -5.846283     -5.257216      3.334569
  Mo     -4.107199     -4.404079      3.866672
  N      -3.312304     -5.778529      5.062799
  C      -2.306427     -6.716427      4.557269
  C      -2.844871     -7.217296      3.226463
  H      -2.191447     -7.557271      5.257489
  H      -1.320460     -6.235489      4.446279
  H      -3.686917     -7.896202      3.411877
  H      -2.083436     -7.751185      2.637286
  H      -6.681178     -6.399053      1.770089
  H      -5.897263     -7.347664      3.056332
  H      -4.634394     -5.655096      0.831954
  H      -4.367942     -7.389018      1.150660
  H      -1.725724     -3.442258      1.092452
  H      -3.132470     -4.053375      0.205170
  H      -1.361840     -5.429582      2.264206
  H      -2.051998     -6.119467      0.771036
  C      -3.900210     -2.136070      2.120593
  C      -2.944358     -1.104482      1.974660
  C      -3.313783      0.229675      2.080113
  C      -4.642339      0.542588      2.355794
  F      -4.987578      1.842222      2.479974
  C      -5.629675     -0.439466      2.474649
  C      -7.050253     -0.141610      2.779632
  O      -7.949953     -0.933925      2.549698
  C      -7.478233      1.218489      3.412814
  O      -8.347837      1.879150      2.908019
  C      -6.786048      1.622925      4.743598
  O      -5.924441      0.952755      5.251927
  Cl     -7.378206      3.116696      5.419017
  C      -5.243396     -1.781046      2.307170
  C      -7.043609     -4.826501      3.927398
  C      -8.305359     -5.449648      3.974005
  C      -9.320128     -4.858996      4.738661
  C      -9.104152     -3.683787      5.455681
  F     -10.101176     -3.179950      6.197878
  C      -7.850108     -3.037100      5.420333
  C      -7.559200     -1.739121      6.068892
  O      -8.372978     -0.843710      6.194670
  C      -5.911705     -1.643353      6.734067
  O      -4.088301     -3.106635      6.547476
  C      -5.822577     -0.457895      7.596950
  O      -6.675453      0.190965      8.104388
  Cl     -4.013487     -0.096134      7.988006
  C      -6.887142     -3.642035      4.645764
  C      -3.585391     -5.730069      6.441394
  C      -2.559382     -5.617879      7.408449
  C      -2.866591     -5.443671      8.750905
  C      -4.202387     -5.343197      9.129245
  F      -4.485925     -5.114027     10.426302
  C      -5.249235     -5.476226      8.208248
  C      -6.670682     -5.288185      8.550195
  O      -7.591030     -5.490348      7.767749
  C      -7.106838     -4.740093      9.922709
  O      -7.559295     -5.439245     10.794221
  C      -6.998602     -3.197242     10.038656
  O      -6.112208     -2.577628      9.519567
  Cl     -8.265670     -2.474006     11.022240
  C      -4.918852     -5.710659      6.865927
  H      -1.897787     -1.351573      1.793205
  H      -2.585661      1.032831      1.965882
  H      -6.025257     -2.541661      2.279333
  H      -8.511701     -6.381432      3.445874
  H     -10.304069     -5.324472      4.800969
  H      -5.851636     -3.338703      4.510165
  H      -1.514692     -5.656317      7.096658
  H      -2.086219     -5.348654      9.505750
  H      -5.734851     -5.857475      6.156489
  N      -4.217496     -2.994459      5.137077
  N      -4.846971     -1.687965      5.674211
  H      -6.480485     -1.263272      5.580971
  H      -4.161975     -1.131526      6.235628
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.122283036471
  N      -3.537552     -3.495737      2.203147
  C      -2.638956     -4.050513      1.199496
  C      -2.267238     -5.462718      1.629796
  N      -3.358849     -6.043936      2.457931
  C      -4.552012     -6.401671      1.627306
  C      -5.826139     -6.412202      2.468128
  N      -5.849617     -5.250953      3.349100
  Mo     -4.102520     -4.406406      3.874157
  N      -3.304146     -5.784396      5.061382
  C      -2.303803     -6.723960      4.548788
  C      -2.850461     -7.220763      3.219584
  H      -2.186660     -7.567132      5.245899
  H      -1.316967     -6.245574      4.434656
  H      -3.693931     -7.897167      3.407951
  H      -2.093322     -7.757302      2.627197
  H      -6.690666     -6.387702      1.784006
  H      -5.903479     -7.341482      3.063530
  H      -4.647104     -5.643737      0.839637
  H      -4.387989     -7.380317      1.148365
  H      -1.725935     -3.441707      1.098699
  H      -3.138955     -4.041707      0.214521
  H      -1.367414     -5.435517      2.260499
  H      -2.062416     -6.114099      0.765091
  C      -3.890098     -2.129139      2.137292
  C      -2.929160     -1.101984      1.995301
  C      -3.293967      0.233772      2.096420
  C      -4.623395      0.552494      2.360089
  F      -4.964846      1.854486      2.474109
  C      -5.614884     -0.425606      2.476254
  C      -7.038567     -0.119498      2.755665
  O      -7.938065     -0.912716      2.527100
  C      -7.468345      1.253963      3.354794
  O      -8.321256      1.915531      2.823504
  C      -6.801483      1.663753      4.696384
  O      -5.965187      0.983083      5.231829
  Cl     -7.388533      3.171527      5.345024
  C      -5.232072     -1.769399      2.319731
  C      -7.049560     -4.828117      3.941851
  C      -8.307071     -5.460065      3.988930
  C      -9.326653     -4.879042      4.755110
  C      -9.120548     -3.701804      5.470677
  F     -10.120423     -3.203495      6.212970
  C      -7.870792     -3.047057      5.434680
  C      -7.585524     -1.745715      6.073445
  O      -8.395855     -0.853087      6.213401
  C      -5.934250     -1.638232      6.715593
  O      -4.064463     -3.117818      6.542987
  C      -5.856598     -0.450063      7.583978
  O      -6.720636      0.187886      8.086903
  Cl     -4.064890     -0.073145      7.996544
  C      -6.901153     -3.645031      4.663201
  C      -3.573236     -5.741413      6.441350
  C      -2.545485     -5.636457      7.406847
  C      -2.851536     -5.468733      8.750512
  C      -4.186705     -5.365416      9.130704
  F      -4.468290     -5.142119     10.429168
  C      -5.235198     -5.489956      8.210095
  C      -6.656135     -5.297939      8.552973
  O      -7.577293     -5.497321      7.770802
  C      -7.090919     -4.750434      9.926054
  O      -7.540751     -5.449569     10.798890
  C      -6.984362     -3.207510     10.038884
  O      -6.102825     -2.588476      9.510714
  Cl     -8.243746     -2.483425     11.030875
  C      -4.906270     -5.718606      6.866887
  H      -1.882814     -1.353651      1.818943
  H      -2.562156      1.033893      1.984462
  H      -6.016277     -2.527814      2.293290
  H      -8.506952     -6.392455      3.459408
  H     -10.306344     -5.353342      4.817581
  H      -5.868118     -3.342087      4.530639
  H      -1.501251     -5.674824      7.093672
  H      -2.070088     -5.381330      9.505906
  H      -5.722742     -5.855083      6.155889
  N      -4.202502     -3.004887      5.171090
  N      -4.858664     -1.676405      5.676008
  H      -6.498851     -1.254543      5.577511
  H      -4.171303     -1.122231      6.224260
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.135692196694
  N      -3.533940     -3.490552      2.217976
  C      -2.642871     -4.045323      1.207591
  C      -2.275503     -5.461350      1.628418
  N      -3.365648     -6.045222      2.456384
  C      -4.564192     -6.394436      1.631510
  C      -5.833062     -6.404613      2.479218
  N      -5.853039     -5.245521      3.364287
  Mo     -4.097924     -4.408917      3.882079
  N      -3.295257     -5.790826      5.059718
  C      -2.300556     -6.731635      4.539928
  C      -2.856269     -7.224103      3.212469
  H      -2.180912     -7.577132      5.233826
  H      -1.312971     -6.255744      4.421941
  H      -3.700871     -7.898213      3.404196
  H      -2.103753     -7.762873      2.616151
  H      -6.700581     -6.377356      1.798911
  H      -5.909387     -7.336079      3.071411
  H      -4.660774     -5.632407      0.847852
  H      -4.408153     -7.371440      1.146346
  H      -1.727447     -3.440409      1.105253
  H      -3.146995     -4.029238      0.224702
  H      -1.373784     -5.440802      2.256695
  H      -2.074024     -6.107803      0.759183
  C      -3.881015     -2.122013      2.154976
  C      -2.914817     -1.099403      2.017296
  C      -3.274459      0.238040      2.113529
  C      -4.604560      0.562950      2.364534
  F      -4.941667      1.867408      2.468138
  C      -5.600565     -0.410785      2.477827
  C      -7.026723     -0.095420      2.731834
  O      -7.926825     -0.888795      2.505542
  C      -7.455679      1.291258      3.297335
  O      -8.290307      1.954598      2.739971
  C      -6.813835      1.705741      4.649261
  O      -6.004591      1.014296      5.211301
  Cl     -7.391556      3.229029      5.270352
  C      -5.221842     -1.757041      2.332536
  C      -7.055392     -4.831001      3.957225
  C      -8.308309     -5.472185      4.004589
  C      -9.332808     -4.901159      4.772402
  C      -9.136948     -3.721980      5.486485
  F     -10.139843     -3.229300      6.228646
  C      -7.891570     -3.058912      5.450012
  C      -7.612485     -1.753932      6.077512
  O      -8.419416     -0.863690      6.229501
  C      -5.956182     -1.632284      6.696594
  O      -4.041775     -3.129145      6.545769
  C      -5.888495     -0.440739      7.569462
  O      -6.762003      0.188694      8.067235
  Cl     -4.113178     -0.052258      8.000393
  C      -6.915029     -3.649476      4.681767
  C      -3.560859     -5.753149      6.440987
  C      -2.531461     -5.654196      7.404658
  C      -2.836225     -5.491492      8.749401
  C      -4.170751     -5.386023      9.131393
  F      -4.450592     -5.166562     10.430944
  C      -5.220793     -5.504506      8.211478
  C      -6.641277     -5.309977      8.555406
  O      -7.563305     -5.508604      7.774027
  C      -7.075287     -4.761841      9.928355
  O      -7.521067     -5.460506     10.803608
  C      -6.973423     -3.218413     10.035942
  O      -6.098606     -2.598710      9.497305
  Cl     -8.226005     -2.494799     11.036169
  C      -4.893266     -5.728118      6.867503
  H      -1.868732     -1.355984      1.846475
  H      -2.538624      1.034811      2.003995
  H      -6.008738     -2.512868      2.307275
  H      -8.501510     -6.405025      3.473423
  H     -10.308072     -5.384464      4.834906
  H      -5.883584     -3.345951      4.552421
  H      -1.487683     -5.691355      7.089892
  H      -2.054479     -5.407886      9.504241
  H      -5.710034     -5.855612      6.155171
  N      -4.189842     -3.016817      5.208308
  N      -4.873294     -1.666032      5.677508
  H      -6.516988     -1.248028      5.572990
  H      -4.180936     -1.111744      6.214193
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.148989200591
  N      -3.530746     -3.485158      2.233552
  C      -2.647344     -4.039730      1.216293
  C      -2.284068     -5.459318      1.627625
  N      -3.372710     -6.046031      2.455435
  C      -4.576268     -6.387226      1.636056
  C      -5.839745     -6.397519      2.490574
  N      -5.856153     -5.240543      3.379566
  Mo     -4.093241     -4.411321      3.890325
  N      -3.286014     -5.797646      5.058090
  C      -2.297002     -6.739360      4.531187
  C      -2.862187     -7.227180      3.205551
  H      -2.174847     -7.587195      5.221793
  H      -1.308715     -6.265990      4.408962
  H      -3.707737     -7.899140      3.400768
  H      -2.114488     -7.767767      2.604775
  H      -6.710299     -6.367712      1.814182
  H      -5.914832     -7.331086      3.079696
  H      -4.674485     -5.621187      0.856385
  H      -4.427571     -7.362424      1.144781
  H      -1.729791     -3.438390      1.112311
  H      -3.155827     -4.016371      0.235696
  H      -1.380414     -5.445329      2.253328
  H      -2.086050     -6.100789      0.753876
  C      -3.872864     -2.114849      2.173222
  C      -2.901664     -1.096536      2.039936
  C      -3.256320      0.242528      2.130843
  C      -4.587044      0.573427      2.369178
  F      -4.919760      1.880234      2.462471
  C      -5.587395     -0.396036      2.479781
  C      -7.015650     -0.072176      2.709978
  O      -7.916129     -0.866132      2.486914
  C      -7.443645      1.326327      3.243883
  O      -8.260927      1.990297      2.662188
  C      -6.825671      1.746676      4.604718
  O      -6.041732      1.047071      5.191324
  Cl     -7.393791      3.285004      5.198463
  C      -5.212641     -1.744620      2.345502
  C      -7.060660     -4.834319      3.972666
  C      -8.308821     -5.484759      4.019944
  C      -9.338235     -4.923647      4.789191
  C      -9.152671     -3.742583      5.501657
  F     -10.158709     -3.255175      6.243169
  C      -7.911670     -3.071214      5.464882
  C      -7.639051     -1.762278      6.079638
  O      -8.442701     -0.873845      6.241134
  C      -5.976310     -1.624849      6.676157
  O      -4.019535     -3.140693      6.554905
  C      -5.916399     -0.429804      7.553046
  O      -6.797410      0.193631      8.045562
  Cl     -4.155601     -0.033370      7.999412
  C      -6.928062     -3.654322      4.700341
  C      -3.548746     -5.765392      6.440608
  C      -2.517985     -5.672456      7.402484
  C      -2.821507     -5.514508      8.748299
  C      -4.155375     -5.406450      9.131750
  F      -4.433797     -5.190460     10.432334
  C      -5.206735     -5.519259      8.212336
  C      -6.626705     -5.322099      8.556993
  O      -7.549649     -5.520416      7.776490
  C      -7.060260     -4.772020      9.929150
  O      -7.501952     -5.469354     10.807510
  C      -6.963860     -3.227828     10.029883
  O      -6.096340     -2.607326      9.480244
  Cl     -8.210154     -2.504426     11.037586
  C      -4.880401     -5.738581      6.867732
  H      -1.855812     -1.357891      1.874830
  H      -2.516553      1.035979      2.023647
  H      -6.002208     -2.497869      2.321328
  H      -8.495281     -6.417953      3.487049
  H     -10.309074     -5.415793      4.851519
  H      -5.897626     -3.349353      4.574591
  H      -1.474620     -5.708675      7.086267
  H      -2.039270     -5.435429      9.503034
  H      -5.697224     -5.857615      6.154044
  N      -4.178924     -3.028879      5.247877
  N      -4.889585     -1.655923      5.677612
  H      -6.533562     -1.242439      5.566178
  H      -4.190415     -1.100508      6.203757
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.162549932954
  N      -3.527400     -3.480023      2.249625
  C      -2.651621     -4.034308      1.225548
  C      -2.292394     -5.457197      1.627548
  N      -3.379828     -6.046515      2.455072
  C      -4.587968     -6.379906      1.640639
  C      -5.846160     -6.390253      2.501539
  N      -5.858691     -5.235326      3.394238
  Mo     -4.088251     -4.413483      3.898669
  N      -3.276886     -5.804884      5.056494
  C      -2.293689     -6.747444      4.522803
  C      -2.868531     -7.230253      3.199008
  H      -2.169415     -7.597632      5.210101
  H      -1.304609     -6.276840      4.396257
  H      -3.715089     -7.899974      3.397589
  H      -2.125811     -7.772458      2.593493
  H      -6.719592     -6.357754      1.828929
  H      -5.920353     -7.325759      3.087765
  H      -4.687531     -5.609973      0.864848
  H      -4.446146     -7.353231      1.143488
  H      -1.732171     -3.436272      1.119987
  H      -3.164499     -4.003692      0.247353
  H      -1.386873     -5.449776      2.250675
  H      -2.097948     -6.093784      0.749416
  C      -3.865061     -2.108078      2.191966
  C      -2.889476     -1.093533      2.062817
  C      -3.240107      0.246893      2.148396
  C      -4.571553      0.582953      2.374857
  F      -4.900447      1.891727      2.458395
  C      -5.575518     -0.382859      2.483276
  C      -7.005854     -0.053071      2.692059
  O      -7.905454     -0.849165      2.473073
  C      -7.435139      1.355144      3.196541
  O      -8.237832      2.016963      2.592559
  C      -6.839652      1.783904      4.564191
  O      -6.076860      1.080440      5.172790
  Cl     -7.401271      3.335420      5.131190
  C      -5.203900     -1.733233      2.359275
  C      -7.065039     -4.836728      3.987182
  C      -8.308602     -5.495826      4.033812
  C      -9.342763     -4.943977      4.803998
  C      -9.167036     -3.761111      5.514661
  F     -10.176236     -3.278110      6.254776
  C      -7.930188     -3.081984      5.477874
  C      -7.663869     -1.768952      6.078840
  O      -8.464420     -0.881523      6.247563
  C      -5.993539     -1.615428      6.653922
  O      -3.997039     -3.152596      6.568499
  C      -5.938659     -0.417710      7.535478
  O      -6.825164      0.201877      8.023421
  Cl     -4.190104     -0.017532      7.995530
  C      -6.939486     -3.658103      4.717797
  C      -3.537383     -5.778087      6.440251
  C      -2.505492     -5.691282      7.400278
  C      -2.807816     -5.537491      8.747107
  C      -4.140981     -5.426274      9.131724
  F      -4.418228     -5.212957     10.433209
  C      -5.193471     -5.533800      8.212674
  C      -6.612843     -5.333620      8.557745
  O      -7.536764     -5.531867      7.778192
  C      -7.046073     -4.780454      9.928568
  O      -7.484002     -5.475590     10.810533
  C      -6.955002     -3.235362     10.021259
  O      -6.094748     -2.614365      9.460618
  Cl     -8.195398     -2.511417     11.035527
  C      -4.868182     -5.749614      6.867571
  H      -1.843783     -1.359010      1.903105
  H      -2.496975      1.037470      2.043227
  H      -5.995754     -2.484309      2.336195
  H      -8.488573     -6.429270      3.499197
  H     -10.309448     -5.444297      4.865816
  H      -5.909461     -3.351045      4.596224
  H      -1.462502     -5.726870      7.082735
  H      -2.025099     -5.462807      9.501777
  H      -5.684891     -5.860634      6.152539
  N      -4.168673     -3.039660      5.288929
  N      -4.906064     -1.644961      5.675898
  H      -6.547111     -1.236127      5.556719
  H      -4.198775     -1.088712      6.192602
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.175903193388
  N      -3.525069     -3.474461      2.265657
  C      -2.656658     -4.028365      1.234981
  C      -2.301236     -5.454554      1.627690
  N      -3.387497     -6.046903      2.454571
  C      -4.599820     -6.372454      1.644648
  C      -5.852965     -6.383299      2.511324
  N      -5.862047     -5.230712      3.408007
  Mo     -4.084462     -4.415774      3.906633
  N      -3.268834     -5.811972      5.054739
  C      -2.291584     -6.755504      4.514549
  C      -2.875622     -7.233213      3.192401
  H      -2.165366     -7.608054      5.198527
  H      -1.301674     -6.287725      4.383935
  H      -3.723200     -7.900763      3.393973
  H      -2.137633     -7.776980      2.582481
  H      -6.728996     -6.348078      1.842177
  H      -5.926368     -7.320919      3.094343
  H      -4.700510     -5.598455      0.872918
  H      -4.464630     -7.343692      1.141447
  H      -1.735369     -3.433534      1.128017
  H      -3.173617     -3.990535      0.259099
  H      -1.394028     -5.453473      2.248422
  H      -2.109927     -6.086085      0.745215
  C      -3.857304     -2.100746      2.211207
  C      -2.876609     -1.090793      2.086089
  C      -3.222248      0.251203      2.167051
  C      -4.554133      0.593121      2.381811
  F      -4.878377      1.904009      2.455787
  C      -5.562312     -0.368497      2.487799
  C      -6.994366     -0.032384      2.673979
  O      -7.893685     -0.829986      2.459423
  C      -7.423026      1.385697      3.147548
  O      -8.209952      2.045768      2.521375
  C      -6.850252      1.821456      4.522097
  O      -6.111464      1.112306      5.152534
  Cl     -7.403146      3.385896      5.063705
  C      -5.194777     -1.720611      2.374059
  C      -7.070422     -4.840377      4.000369
  C      -8.308980     -5.508730      4.045663
  C      -9.348307     -4.967050      4.816681
  C      -9.183207     -3.782562      5.525697
  F     -10.195928     -3.304486      6.264232
  C      -7.950729     -3.095348      5.489543
  C      -7.691457     -1.778957      6.076659
  O      -8.488846     -0.892497      6.252195
  C      -6.014119     -1.609081      6.631348
  O      -3.977400     -3.165646      6.583532
  C      -5.965096     -0.408772      7.517727
  O      -6.857440      0.206080      8.001408
  Cl     -4.229476     -0.005939      7.993313
  C      -6.952475     -3.663474      4.734379
  C      -3.526133     -5.789260      6.439752
  C      -2.492422     -5.708435      7.397108
  C      -2.792609     -5.558514      8.745126
  C      -4.124807     -5.443745      9.131768
  F      -4.400013     -5.233155     10.434350
  C      -5.179025     -5.545274      8.213693
  C      -6.597521     -5.341611      8.559885
  O      -7.522894     -5.538975      7.781637
  C      -7.029566     -4.786860      9.930201
  O      -7.463868     -5.480487     10.815121
  C      -6.941834     -3.241063     10.016800
  O      -6.088426     -2.619841      9.445604
  Cl     -8.175454     -2.516247     11.038349
  C      -4.855738     -5.757559      6.867953
  H      -1.831373     -1.361122      1.931322
  H      -2.475298      1.038463      2.064058
  H      -5.989363     -2.469029      2.352170
  H      -8.481811     -6.442243      3.508899
  H     -10.310541     -5.475987      4.877536
  H      -5.922370     -3.353741      4.617511
  H      -1.450041     -5.743987      7.077544
  H      -2.008927     -5.488512      9.499232
  H      -5.672767     -5.859955      6.152088
  N      -4.159766     -3.051756      5.331044
  N      -4.925812     -1.636504      5.674703
  H      -6.563535     -1.233007      5.546819
  H      -4.210658     -1.079037      6.182809
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.188340813192
  N      -3.523366     -3.467811      2.280220
  C      -2.663866     -4.022632      1.242359
  C      -2.311557     -5.451584      1.627284
  N      -3.396252     -6.046193      2.454534
  C      -4.612989     -6.364235      1.649824
  C      -5.860476     -6.375394      2.522936
  N      -5.865629     -5.224638      3.422878
  Mo     -4.080841     -4.415965      3.914095
  N      -3.259920     -5.815811      5.053129
  C      -2.289231     -6.760875      4.506384
  C      -2.883710     -7.234476      3.186998
  H      -2.160688     -7.615283      5.187582
  H      -1.298558     -6.296184      4.370453
  H      -3.732328     -7.899383      3.392914
  H      -2.151187     -7.780642      2.572636
  H      -6.739524     -6.338184      1.857817
  H      -5.932486     -7.314707      3.103466
  H      -4.715196     -5.586415      0.882019
  H      -4.484650     -7.333464      1.140851
  H      -1.740809     -3.431331      1.131877
  H      -3.186217     -3.978827      0.269538
  H      -1.402381     -5.455938      2.245132
  H      -2.123698     -6.078923      0.741080
  C      -3.849445     -2.092276      2.229354
  C      -2.863053     -1.087937      2.106129
  C      -3.203310      0.255763      2.180690
  C      -4.535340      0.603840      2.384873
  F      -4.854615      1.916868      2.447763
  C      -5.547693     -0.353339      2.491726
  C      -6.980721     -0.011024      2.656131
  O      -7.880709     -0.810641      2.452334
  C      -7.404933      1.419584      3.089972
  O      -8.170225      2.078613      2.436605
  C      -6.858441      1.862628      4.472482
  O      -6.149832      1.145692      5.127735
  Cl     -7.385908      3.448307      4.978616
  C      -5.185020     -1.706932      2.389456
  C      -7.075767     -4.842600      4.015350
  C      -8.308915     -5.520675      4.059879
  C      -9.353121     -4.989266      4.831936
  C      -9.198697     -3.803019      5.539168
  F     -10.214887     -3.330255      6.276345
  C      -7.970865     -3.107300      5.503345
  C      -7.718918     -1.787432      6.077118
  O      -8.513760     -0.902581      6.260768
  C      -6.034389     -1.600481      6.609836
  O      -3.956661     -3.173527      6.597547
  C      -5.991168     -0.396745      7.500006
  O      -6.888781      0.214553      7.979049
  Cl     -4.267697      0.009679      7.988499
  C      -6.965328     -3.667018      4.752270
  C      -3.513439     -5.797742      6.439492
  C      -2.477751     -5.722440      7.394069
  C      -2.775354     -5.578352      8.743583
  C      -4.106517     -5.463913      9.133445
  F      -4.379275     -5.259839     10.437765
  C      -5.162758     -5.560642      8.217023
  C      -6.580880     -5.360056      8.566414
  O      -7.507576     -5.559503      7.790129
  C      -7.012718     -4.806792      9.937244
  O      -7.435623     -5.502475     10.826010
  C      -6.944721     -3.259734     10.016592
  O      -6.109385     -2.629875      9.428537
  Cl     -8.173118     -2.546645     11.052199
  C      -4.841779     -5.765700      6.869779
  H      -1.818660     -1.363807      1.955385
  H      -2.452625      1.039457      2.077868
  H      -5.982408     -2.452641      2.371191
  H      -8.474481     -6.454367      3.521251
  H     -10.310624     -5.507064      4.892349
  H      -5.935240     -3.354363      4.639114
  H      -1.436062     -5.756082      7.072074
  H      -1.990385     -5.512658      9.496709
  H      -5.659442     -5.860576      6.153671
  N      -4.149777     -3.060995      5.370758
  N      -4.946151     -1.625688      5.672800
  H      -6.581670     -1.228375      5.538209
  H      -4.223044     -1.066065      6.171396
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.199280584892
  N      -3.519659     -3.460145      2.294439
  C      -2.670026     -4.016846      1.249108
  C      -2.319838     -5.447845      1.628144
  N      -3.403815     -6.044378      2.454942
  C      -4.623710     -6.355077      1.653702
  C      -5.865963     -6.367875      2.532334
  N      -5.868361     -5.218816      3.435263
  Mo     -4.077591     -4.414918      3.920855
  N      -3.251251     -5.817690      5.051959
  C      -2.287551     -6.765364      4.499392
  C      -2.892195     -7.234947      3.182945
  H      -2.157529     -7.621312      5.178359
  H      -1.295846     -6.304499      4.357975
  H      -3.742534     -7.896298      3.393197
  H      -2.165454     -7.784404      2.564647
  H      -6.747766     -6.329784      1.870885
  H      -5.935839     -7.308732      3.110675
  H      -4.727116     -5.572982      0.890318
  H      -4.500987     -7.321826      1.138563
  H      -1.745475     -3.429017      1.133354
  H      -3.198809     -3.968495      0.279948
  H      -1.409387     -5.456388      2.244055
  H      -2.134204     -6.071690      0.739007
  C      -3.840637     -2.083127      2.247172
  C      -2.849218     -1.083975      2.125158
  C      -3.185739      0.261083      2.190323
  C      -4.518273      0.613859      2.383682
  F      -4.833767      1.928537      2.434971
  C      -5.533657     -0.339862      2.493748
  C      -6.967089      0.006831      2.640835
  O      -7.867838     -0.798072      2.463018
  C      -7.384502      1.450374      3.031137
  O      -8.123896      2.108972      2.348352
  C      -6.861022      1.902827      4.419406
  O      -6.198636      1.171734      5.106522
  Cl     -7.365456      3.506652      4.892744
  C      -5.174743     -1.694450      2.403877
  C      -7.081214     -4.845576      4.026885
  C      -8.308526     -5.534011      4.068216
  C      -9.358807     -5.013357      4.839614
  C      -9.216313     -3.825934      5.546505
  F     -10.237304     -3.360097      6.281431
  C      -7.993298     -3.121393      5.514312
  C      -7.750630     -1.799187      6.079488
  O      -8.544756     -0.917811      6.273409
  C      -6.059129     -1.595403      6.592296
  O      -3.940613     -3.181959      6.613432
  C      -6.022988     -0.390211      7.488251
  O      -6.925614      0.218928      7.961251
  Cl     -4.310889      0.014896      7.996121
  C      -6.979729     -3.671490      4.767038
  C      -3.503399     -5.805067      6.439237
  C      -2.466470     -5.737527      7.391952
  C      -2.762980     -5.599604      8.742663
  C      -4.093563     -5.482807      9.134009
  F      -4.365089     -5.283277     10.439438
  C      -5.150741     -5.571354      8.217594
  C      -6.568318     -5.367618      8.566986
  O      -7.495275     -5.559876      7.789130
  C      -7.000363     -4.819969      9.939603
  O      -7.416826     -5.519009     10.828759
  C      -6.926591     -3.273242     10.023848
  O      -6.095930     -2.643890      9.427968
  Cl     -8.123835     -2.561951     11.096181
  C      -4.830875     -5.770160      6.869567
  H      -1.805375     -1.364635      1.979633
  H      -2.432276      1.041987      2.086896
  H      -5.973947     -2.438471      2.391183
  H      -8.465599     -6.467607      3.527021
  H     -10.311473     -5.540204      4.897867
  H      -5.949842     -3.355110      4.658648
  H      -1.425175     -5.770803      7.068662
  H      -1.977530     -5.539759      9.495756
  H      -5.648430     -5.855052      6.152137
  N      -4.143208     -3.070328      5.408076
  N      -4.970871     -1.616606      5.673343
  H      -6.605367     -1.225970      5.532850
  H      -4.240680     -1.054887      6.163782
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.208244130810
  N      -3.516170     -3.451696      2.303340
  C      -2.681000     -4.014513      1.248716
  C      -2.331698     -5.446829      1.625275
  N      -3.413219     -6.042618      2.456160
  C      -4.638108     -6.347922      1.661360
  C      -5.873698     -6.359291      2.547824
  N      -5.870552     -5.209213      3.450668
  Mo     -4.072763     -4.409648      3.925943
  N      -3.239438     -5.812891      5.051604
  C      -2.284283     -6.765328      4.492995
  C      -2.901757     -7.233918      3.181884
  H      -2.152064     -7.621314      5.171474
  H      -1.291661     -6.309147      4.343067
  H      -3.753706     -7.890647      3.399934
  H      -2.182540     -7.788611      2.559444
  H      -6.759555     -6.321834      1.891757
  H      -5.940722     -7.299908      3.126929
  H      -4.743844     -5.563507      0.900625
  H      -4.522042     -7.313531      1.142475
  H      -1.755147     -3.431090      1.121861
  H      -3.220189     -3.964547      0.285375
  H      -1.418414     -5.457723      2.236913
  H      -2.150718     -6.069833      0.734579
  C      -3.831281     -2.072859      2.257502
  C      -2.834641     -1.079838      2.131756
  C      -3.166740      0.266803      2.187012
  C      -4.499019      0.625061      2.373806
  F      -4.809753      1.941465      2.413853
  C      -5.517738     -0.324553      2.490782
  C      -6.950947      0.025738      2.626935
  O      -7.853297     -0.782793      2.475598
  C      -7.360279      1.482457      2.967030
  O      -8.076411      2.135231      2.254753
  C      -6.877475      1.941043      4.367887
  O      -6.242402      1.207194      5.077285
  Cl     -7.322674      3.577209      4.788437
  C      -5.163298     -1.680014      2.413390
  C      -7.084699     -4.841396      4.043505
  C      -8.307256     -5.537940      4.084969
  C      -9.361154     -5.024253      4.856426
  C      -9.227086     -3.834703      5.561032
  F     -10.250970     -3.373250      6.294648
  C      -8.007688     -3.123636      5.529565
  C      -7.771136     -1.798147      6.085424
  O      -8.563878     -0.919782      6.289577
  C      -6.071413     -1.579381      6.575780
  O      -3.917439     -3.178665      6.625742
  C      -6.038329     -0.370160      7.472729
  O      -6.942795      0.242106      7.938787
  Cl     -4.333132      0.032328      7.992057
  C      -6.989021     -3.667109      4.784208
  C      -3.487920     -5.806993      6.440416
  C      -2.448815     -5.744675      7.390704
  C      -2.741497     -5.616625      8.743400
  C      -4.070690     -5.506754      9.140289
  F      -4.338463     -5.320041     10.448460
  C      -5.130567     -5.591419      8.226865
  C      -6.548214     -5.401230      8.584112
  O      -7.477119     -5.599337      7.809951
  C      -6.980640     -4.870683      9.963317
  O      -7.374864     -5.584107     10.851073
  C      -6.964116     -3.323086     10.048101
  O      -6.198773     -2.662222      9.402402
  Cl     -8.188641     -2.655405     11.117371
  C      -4.814121     -5.776495      6.875525
  H      -1.791898     -1.366063      1.989433
  H      -2.410508      1.044521      2.080174
  H      -5.964552     -2.422007      2.410093
  H      -8.458434     -6.472249      3.543486
  H     -10.309907     -5.558006      4.915192
  H      -5.959710     -3.348789      4.677412
  H      -1.408365     -5.773122      7.064326
  H      -1.953855     -5.560991      9.494499
  H      -5.633392     -5.855713      6.159467
  N      -4.131281     -3.072132      5.435854
  N      -4.985417     -1.600918      5.668652
  H      -6.620614     -1.214949      5.526825
  H      -4.247606     -1.036455      6.147964
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.218821939883
  N      -3.511195     -3.441302      2.313562
  C      -2.691346     -4.010976      1.247909
  C      -2.341540     -5.445380      1.620429
  N      -3.419944     -6.042077      2.456289
  C      -4.649719     -6.344610      1.667018
  C      -5.879788     -6.353871      2.560634
  N      -5.872491     -5.201590      3.463976
  Mo     -4.068620     -4.403617      3.932437
  N      -3.227950     -5.808753      5.052917
  C      -2.280292     -6.766830      4.488385
  C      -2.907687     -7.234169      3.180577
  H      -2.146826     -7.623151      5.166171
  H      -1.286571     -6.315300      4.331799
  H      -3.760755     -7.887417      3.404640
  H      -2.194371     -7.792976      2.554998
  H      -6.769152     -6.317773      1.909238
  H      -5.944252     -7.293946      3.140946
  H      -4.757810     -5.559022      0.907769
  H      -4.539165     -7.309660      1.145827
  H      -1.764601     -3.431843      1.108667
  H      -3.242209     -3.958940      0.291296
  H      -1.424952     -5.458352      2.227032
  H      -2.165484     -6.066677      0.727543
  C      -3.820450     -2.059393      2.266836
  C      -2.818189     -1.073018      2.137148
  C      -3.145487      0.275324      2.181241
  C      -4.477368      0.639759      2.361104
  F      -4.782513      1.957923      2.390554
  C      -5.499961     -0.305114      2.484787
  C      -6.932542      0.049218      2.612930
  O      -7.836842     -0.762549      2.493912
  C      -7.333146      1.516622      2.907419
  O      -8.020546      2.167163      2.165620
  C      -6.881391      1.983105      4.316028
  O      -6.292366      1.238789      5.053849
  Cl     -7.280648      3.641031      4.697029
  C      -5.150497     -1.661531      2.419961
  C      -7.090395     -4.840971      4.056153
  C      -8.307178     -5.547465      4.094875
  C      -9.367050     -5.042927      4.864430
  C      -9.244706     -3.851915      5.568293
  F     -10.273726     -3.397347      6.298986
  C      -8.030000     -3.132554      5.541167
  C      -7.803056     -1.804742      6.090676
  O      -8.595953     -0.931000      6.305422
  C      -6.096049     -1.569157      6.561459
  O      -3.903864     -3.177337      6.642663
  C      -6.069507     -0.357753      7.461655
  O      -6.977210      0.257181      7.918403
  Cl     -4.372811      0.041177      7.998757
  C      -7.004231     -3.666965      4.798864
  C      -3.474402     -5.811719      6.443954
  C      -2.433645     -5.756642      7.392300
  C      -2.724080     -5.637890      8.746584
  C      -4.052424     -5.530906      9.146896
  F      -4.317824     -5.353475     10.456926
  C      -5.113955     -5.609772      8.234858
  C      -6.531567     -5.425008      8.595169
  O      -7.461003     -5.622058      7.821310
  C      -6.964539     -4.902829      9.977094
  O      -7.345358     -5.622927     10.865253
  C      -6.982650     -3.355119     10.057210
  O      -6.242365     -2.679283      9.397905
  Cl     -8.172057     -2.713025     11.180117
  C      -4.799636     -5.784018      6.881625
  H      -1.776558     -1.365273      1.999245
  H      -2.386112      1.049481      2.071226
  H      -5.954146     -2.400981      2.426255
  H      -8.449892     -6.482352      3.552276
  H     -10.311145     -5.585027      4.921261
  H      -5.975895     -3.344638      4.696266
  H      -1.393776     -5.781554      7.063852
  H      -1.935160     -5.587419      9.496684
  H      -5.619779     -5.855535      6.165820
  N      -4.126955     -3.074761      5.467286
  N      -5.011236     -1.588214      5.667876
  H      -6.647255     -1.209115      5.522667
  H      -4.267400     -1.020612      6.137852
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.226179306064
  N      -3.506094     -3.431122      2.323843
  C      -2.701513     -4.007330      1.247681
  C      -2.351380     -5.443717      1.616449
  N      -3.426973     -6.041159      2.456733
  C      -4.661316     -6.340396      1.672727
  C      -5.885798     -6.347959      2.573245
  N      -5.874389     -5.193798      3.477082
  Mo     -4.064523     -4.397762      3.938642
  N      -3.216672     -5.804568      5.053905
  C      -2.276736     -6.768138      4.483679
  C      -2.914326     -7.234153      3.179460
  H      -2.142000     -7.624748      5.160825
  H      -1.281988     -6.321321      4.320242
  H      -3.768612     -7.883677      3.409631
  H      -2.207135     -7.797246      2.550740
  H      -6.778593     -6.313120      1.926475
  H      -5.947665     -7.287624      3.154542
  H      -4.771586     -5.553300      0.915299
  H      -4.556268     -7.304656      1.148871
  H      -1.774023     -3.432462      1.096389
  H      -3.263638     -3.953212      0.297748
  H      -1.431772     -5.458744      2.218381
  H      -2.179900     -6.063383      0.721528
  C      -3.809627     -2.046411      2.276876
  C      -2.801956     -1.066543      2.143596
  C      -3.124787      0.283302      2.177019
  C      -4.456343      0.653400      2.350219
  F      -4.756247      1.973126      2.369587
  C      -5.482531     -0.287006      2.480411
  C      -6.914520      0.070748      2.600949
  O      -7.820595     -0.743165      2.514435
  C      -7.306443      1.547229      2.849882
  O      -7.964918      2.194116      2.079407
  C      -6.886414      2.022292      4.265507
  O      -6.343911      1.269425      5.030136
  Cl     -7.240038      3.698925      4.609482
  C      -5.137722     -1.644068      2.427582
  C      -7.095834     -4.840367      4.068526
  C      -8.306807     -5.556661      4.104242
  C      -9.372571     -5.061255      4.871816
  C      -9.261809     -3.868919      5.574945
  F     -10.295878     -3.421106      6.302646
  C      -8.051742     -3.141488      5.552226
  C      -7.834194     -1.811748      6.095298
  O      -8.626763     -0.942315      6.320592
  C      -6.120008     -1.559930      6.546291
  O      -3.889813     -3.176595      6.658971
  C      -6.099772     -0.346437      7.449798
  O      -7.010465      0.271220      7.897426
  Cl     -4.411664      0.048684      8.004349
  C      -7.018970     -3.666855      4.813152
  C      -3.461286     -5.815901      6.446877
  C      -2.419025     -5.767988      7.393358
  C      -2.707486     -5.658065      8.749069
  C      -4.035058     -5.553477      9.152431
  F      -4.298345     -5.384810     10.464130
  C      -5.098053     -5.626489      8.241580
  C      -6.515656     -5.446515      8.604405
  O      -7.445446     -5.642302      7.830585
  C      -6.949318     -4.932281      9.988774
  O      -7.318377     -5.658502     10.876855
  C      -7.001504     -3.385174     10.063879
  O      -6.282176     -2.696024      9.395108
  Cl     -8.148886     -2.766305     11.241885
  C      -4.785612     -5.790432      6.886703
  H      -1.761420     -1.364518      2.009987
  H      -2.362510      1.054128      2.064061
  H      -5.943521     -2.381103      2.443367
  H      -8.441087     -6.491978      3.560410
  H     -10.312017     -5.611525      4.926613
  H      -5.991388     -3.340596      4.714762
  H      -1.379685     -5.789677      7.063078
  H      -1.917452     -5.612711      9.498301
  H      -5.606453     -5.854138      6.171029
  N      -4.121827     -3.077941      5.498511
  N      -5.036604     -1.576685      5.666251
  H      -6.673185     -1.204152      5.517775
  H      -4.286600     -1.006188      6.126782
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.231582407645
  N      -3.499266     -3.423692      2.331916
  C      -2.709589     -4.005977      1.248261
  C      -2.357128     -5.440816      1.619204
  N      -3.431837     -6.037851      2.460352
  C      -4.666943     -6.333679      1.678005
  C      -5.887259     -6.344396      2.582246
  N      -5.875256     -5.189349      3.484464
  Mo     -4.062297     -4.393204      3.941774
  N      -3.208087     -5.797475      5.056171
  C      -2.275228     -6.765389      4.482895
  C      -2.921819     -7.231129      3.183319
  H      -2.139500     -7.621048      5.160924
  H      -1.280082     -6.322297      4.312223
  H      -3.778159     -7.875813      3.419383
  H      -2.220621     -7.799285      2.552461
  H      -6.782503     -6.312930      1.938825
  H      -5.944454     -7.283391      3.164999
  H      -4.778887     -5.543678      0.923834
  H      -4.563393     -7.295904      1.150282
  H      -1.782778     -3.433609      1.083842
  H      -3.283086     -3.954202      0.305127
  H      -1.436975     -5.454161      2.220261
  H      -2.185979     -6.061092      0.724692
  C      -3.800448     -2.038865      2.284430
  C      -2.790645     -1.062011      2.148486
  C      -3.112851      0.288336      2.172424
  C      -4.444622      0.660143      2.341139
  F      -4.742768      1.980298      2.357009
  C      -5.471576     -0.278696      2.477157
  C      -6.902904      0.078744      2.601476
  O      -7.807851     -0.740338      2.566759
  C      -7.291201      1.561315      2.810920
  O      -7.929470      2.201202      2.018077
  C      -6.865281      2.059785      4.216722
  O      -6.379166      1.300467      5.012042
  Cl     -7.221010      3.740369      4.539171
  C      -5.127762     -1.635904      2.433000
  C      -7.099597     -4.840880      4.074078
  C      -8.306415     -5.564146      4.105544
  C      -9.377770     -5.073660      4.868510
  C      -9.276253     -3.879729      5.570527
  F     -10.315670     -3.436448      6.293330
  C      -8.069073     -3.147068      5.554040
  C      -7.860312     -1.815631      6.095704
  O      -8.653934     -0.951112      6.330321
  C      -6.138811     -1.551653      6.533090
  O      -3.881337     -3.176436      6.674897
  C      -6.122777     -0.337516      7.438710
  O      -7.033471      0.289742      7.872876
  Cl     -4.439410      0.040645      8.018626
  C      -7.030631     -3.666832      4.818073
  C      -3.455428     -5.815172      6.448523
  C      -2.414192     -5.773730      7.395980
  C      -2.704277     -5.673859      8.752310
  C      -4.032333     -5.571756      9.154932
  F      -4.297043     -5.411589     10.467453
  C      -5.094078     -5.635378      8.241780
  C      -6.511890     -5.454891      8.602862
  O      -7.440206     -5.630161      7.822456
  C      -6.948989     -4.961120      9.993181
  O      -7.285695     -5.701162     10.882701
  C      -6.966023     -3.414945     10.101738
  O      -6.300829     -2.724259      9.380095
  Cl     -8.080506     -2.796963     11.311245
  C      -4.779892     -5.789132      6.886216
  H      -1.750175     -1.362409      2.020064
  H      -2.349819      1.058194      2.058034
  H      -5.933494     -2.372782      2.459146
  H      -8.433704     -6.500408      3.561808
  H     -10.314328     -5.629122      4.920451
  H      -6.003615     -3.337595      4.723909
  H      -1.374470     -5.793090      7.066686
  H      -1.915076     -5.634601      9.502788
  H      -5.599467     -5.843784      6.168339
  N      -4.121285     -3.081998      5.516048
  N      -5.056801     -1.569173      5.660832
  H      -6.695409     -1.199998      5.509961
  H      -4.302054     -0.996220      6.113910
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.237289253201
  N      -3.489862     -3.415896      2.338700
  C      -2.719621     -4.006782      1.245526
  C      -2.364024     -5.439785      1.619348
  N      -3.437002     -6.035768      2.463044
  C      -4.673699     -6.328581      1.683427
  C      -5.889370     -6.341570      2.592324
  N      -5.875792     -5.184632      3.492033
  Mo     -4.059000     -4.388225      3.943967
  N      -3.197417     -5.789016      5.058635
  C      -2.273331     -6.763104      4.481614
  C      -2.929906     -7.228999      3.187257
  H      -2.136734     -7.617369      5.161058
  H      -1.277698     -6.324658      4.302409
  H      -3.788604     -7.867961      3.430216
  H      -2.235574     -7.803238      2.554327
  H      -6.787557     -6.314047      1.953022
  H      -5.941426     -7.279248      3.177538
  H      -4.787758     -5.536069      0.932224
  H      -4.572039     -7.289060      1.152357
  H      -1.793967     -3.437828      1.063471
  H      -3.308032     -3.958412      0.311575
  H      -1.442699     -5.450662      2.218554
  H      -2.194153     -6.061284      0.725483
  C      -3.787154     -2.030423      2.288583
  C      -2.774539     -1.057540      2.149000
  C      -3.094899      0.293732      2.164133
  C      -4.426353      0.669065      2.329085
  F      -4.720806      1.990104      2.341510
  C      -5.455449     -0.266949      2.470138
  C      -6.886457      0.089890      2.600364
  O      -7.788518     -0.733313      2.609117
  C      -7.276396      1.576301      2.770773
  O      -7.905718      2.201843      1.959750
  C      -6.884203      2.087717      4.181724
  O      -6.410309      1.335252      4.990489
  Cl     -7.209529      3.780637      4.469755
  C      -5.113351     -1.624733      2.434128
  C      -7.103040     -4.840243      4.080133
  C      -8.306225     -5.569489      4.107762
  C      -9.383007     -5.082546      4.865503
  C      -9.290065     -3.887095      5.566244
  F     -10.334682     -3.447576      6.283807
  C      -8.085263     -3.150227      5.556452
  C      -7.884563     -1.817635      6.098418
  O      -8.678111     -0.958157      6.344957
  C      -6.154300     -1.542459      6.519493
  O      -3.869671     -3.176286      6.689661
  C      -6.140895     -0.327568      7.426730
  O      -7.049395      0.314289      7.843786
  Cl     -4.461866      0.027091      8.035392
  C      -7.041624     -3.665178      4.822842
  C      -3.446366     -5.813869      6.450644
  C      -2.405335     -5.779882      7.398334
  C      -2.695633     -5.690251      8.755472
  C      -4.023606     -5.589590      9.158798
  F      -4.287839     -5.437885     10.472410
  C      -5.085123     -5.642468      8.244478
  C      -6.502809     -5.459212      8.604669
  O      -7.430450     -5.617737      7.819779
  C      -6.941982     -4.991311     10.002749
  O      -7.270288     -5.747614     10.881649
  C      -6.967585     -3.446885     10.133999
  O      -6.342473     -2.740502      9.391752
  Cl     -8.033035     -2.855763     11.399500
  C      -4.770591     -5.786035      6.887865
  H      -1.734379     -1.361318      2.026332
  H      -2.330285      1.061834      2.048559
  H      -5.919720     -2.360461      2.471599
  H      -8.427096     -6.507076      3.565050
  H     -10.317126     -5.642362      4.914638
  H      -6.015785     -3.333651      4.732730
  H      -1.365551     -5.797360      7.069093
  H      -1.906431     -5.657777      9.506292
  H      -5.589737     -5.830073      6.168779
  N      -4.119036     -3.087324      5.530292
  N      -5.074496     -1.562460      5.653392
  H      -6.716204     -1.195062      5.502326
  H      -4.314606     -0.987563      6.097028
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.242458565835
  N      -3.483052     -3.409054      2.342969
  C      -2.734232     -4.008965      1.239673
  C      -2.373864     -5.439350      1.617017
  N      -3.443189     -6.034061      2.465932
  C      -4.682876     -6.326396      1.691793
  C      -5.892879     -6.340857      2.607109
  N      -5.877026     -5.180902      3.503067
  Mo     -4.055861     -4.383211      3.945450
  N      -3.184016     -5.777881      5.061026
  C      -2.267851     -6.757008      4.479495
  C      -2.935688     -7.225583      3.191912
  H      -2.127688     -7.609072      5.160844
  H      -1.272870     -6.321577      4.289821
  H      -3.795143     -7.860007      3.443888
  H      -2.248373     -7.805409      2.556338
  H      -6.794796     -6.318397      1.972998
  H      -5.938712     -7.276683      3.195732
  H      -4.801032     -5.532836      0.942392
  H      -4.583178     -7.286000      1.158781
  H      -1.810810     -3.443089      1.037331
  H      -3.339273     -3.965364      0.316229
  H      -1.450379     -5.446203      2.212878
  H      -2.206146     -6.063018      0.724213
  C      -3.776429     -2.022825      2.288584
  C      -2.761030     -1.054143      2.142438
  C      -3.078111      0.298320      2.150453
  C      -4.408232      0.678441      2.315450
  F      -4.698065      2.000565      2.325454
  C      -5.439896     -0.253733      2.463612
  C      -6.869040      0.105375      2.606792
  O      -7.769865     -0.718250      2.653002
  C      -7.259604      1.594826      2.740881
  O      -7.872803      2.209770      1.909727
  C      -6.871195      2.130029      4.143981
  O      -6.423282      1.384004      4.972859
  Cl     -7.189218      3.829074      4.402021
  C      -5.100965     -1.612685      2.433928
  C      -7.105985     -4.840216      4.091957
  C      -8.305889     -5.574940      4.119408
  C      -9.386293     -5.090582      4.873739
  C      -9.299928     -3.893435      5.572355
  F     -10.348135     -3.456678      6.286350
  C      -8.097736     -3.152294      5.565311
  C      -7.904473     -1.818709      6.106820
  O      -8.697022     -0.964626      6.367524
  C      -6.164530     -1.530965      6.504908
  O      -3.850840     -3.170120      6.695875
  C      -6.152272     -0.313690      7.411307
  O      -7.057168      0.344561      7.809979
  Cl     -4.476184      0.023069      8.038233
  C      -7.050748     -3.663300      4.831921
  C      -3.432650     -5.810413      6.453056
  C      -2.391395     -5.780245      7.400653
  C      -2.680973     -5.700008      8.758595
  C      -4.008738     -5.606189      9.163846
  F      -4.271811     -5.464630     10.478822
  C      -5.070812     -5.655969      8.249948
  C      -6.489173     -5.480541      8.611904
  O      -7.416481     -5.635049      7.825631
  C      -6.930781     -5.032586     10.015379
  O      -7.251928     -5.801974     10.885414
  C      -7.015346     -3.490451     10.147015
  O      -6.451698     -2.761520      9.378316
  Cl     -8.056061     -2.940666     11.450776
  C      -4.756577     -5.787840      6.891787
  H      -1.721684     -1.361906      2.022756
  H      -2.311482      1.063961      2.031853
  H      -5.908719     -2.346165      2.484096
  H      -8.421785     -6.514620      3.579384
  H     -10.318077     -5.654337      4.922509
  H      -6.025936     -3.329186      4.742764
  H      -1.351730     -5.792049      7.070753
  H      -1.891179     -5.670096      9.508933
  H      -5.575983     -5.826569      6.172734
  N      -4.112278     -3.090402      5.539128
  N      -5.088802     -1.554091      5.641291
  H      -6.735696     -1.189574      5.495488
  H      -4.323574     -0.976158      6.071458
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.247449159866
  N      -3.474527     -3.402078      2.350191
  C      -2.745068     -4.009592      1.237868
  C      -2.380477     -5.437555      1.617826
  N      -3.447699     -6.031866      2.469554
  C      -4.688936     -6.324106      1.698370
  C      -5.895293     -6.340805      2.617669
  N      -5.879283     -5.178559      3.511057
  Mo     -4.054668     -4.379710      3.947809
  N      -3.174090     -5.768479      5.065186
  C      -2.264065     -6.751545      4.479761
  C      -2.940266     -7.222125      3.197259
  H      -2.120841     -7.601946      5.162436
  H      -1.269780     -6.318242      4.281841
  H      -3.800437     -7.852853      3.455965
  H      -2.258364     -7.806416      2.559821
  H      -6.799541     -6.322991      1.986806
  H      -5.936077     -7.275390      3.208612
  H      -4.810174     -5.529322      0.950840
  H      -4.589668     -7.282596      1.163201
  H      -1.824021     -3.446465      1.017360
  H      -3.364861     -3.969869      0.324098
  H      -1.456055     -5.440608      2.212210
  H      -2.212930     -6.062655      0.725910
  C      -3.764013     -2.015020      2.291506
  C      -2.745594     -1.050310      2.141868
  C      -3.059197      0.303330      2.143910
  C      -4.388221      0.688331      2.306701
  F      -4.673461      2.011510      2.313462
  C      -5.422869     -0.239981      2.458994
  C      -6.850412      0.121385      2.611899
  O      -7.749250     -0.702445      2.690260
  C      -7.244361      1.612179      2.713063
  O      -7.849188      2.212695      1.865481
  C      -6.879757      2.165618      4.115511
  O      -6.434672      1.431565      4.956258
  Cl     -7.192476      3.869744      4.344703
  C      -5.087142     -1.600104      2.434388
  C      -7.110907     -4.842170      4.099010
  C      -8.307784     -5.582047      4.123711
  C      -9.392943     -5.100830      4.873258
  C      -9.314033     -3.902838      5.571067
  F     -10.366874     -3.469274      6.280145
  C      -8.114631     -3.157186      5.568660
  C      -7.930163     -1.823812      6.111719
  O      -8.721852     -0.975829      6.387266
  C      -6.180767     -1.523436      6.487885
  O      -3.836890     -3.166593      6.700096
  C      -6.171164     -0.304802      7.394275
  O      -7.072402      0.370177      7.772247
  Cl     -4.500577      0.009489      8.047536
  C      -7.063160     -3.663898      4.836913
  C      -3.424950     -5.810071      6.456794
  C      -2.384981     -5.785796      7.405953
  C      -2.676340     -5.714630      8.764104
  C      -4.004653     -5.624651      9.168432
  F      -4.269175     -5.491207     10.484003
  C      -5.065506     -5.669524      8.252751
  C      -6.484428     -5.495815      8.612832
  O      -7.410172     -5.638310      7.822423
  C      -6.929455     -5.060274     10.018654
  O      -7.229095     -5.837229     10.889566
  C      -7.018020     -3.518799     10.159351
  O      -6.496881     -2.783893      9.366479
  Cl     -7.980869     -2.979526     11.525485
  C      -4.749249     -5.791552      6.894130
  H      -1.706870     -1.361914      2.026534
  H      -2.290257      1.066482      2.024097
  H      -5.896620     -2.331031      2.493667
  H      -8.417943     -6.523500      3.585699
  H     -10.322588     -5.668342      4.919591
  H      -6.039412     -3.327017      4.750299
  H      -1.344875     -5.793438      7.077261
  H      -1.887400     -5.688290      9.515507
  H      -5.567521     -5.823612      6.173517
  N      -4.109156     -3.096375      5.547023
  N      -5.107850     -1.548981      5.627569
  H      -6.760837     -1.187426      5.486175
  H      -4.338237     -0.968302      6.044703
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.252286406504
  N      -3.467080     -3.395654      2.356271
  C      -2.757666     -4.010281      1.234608
  C      -2.388389     -5.435912      1.616591
  N      -3.452673     -6.029877      2.472304
  C      -4.695885     -6.323135      1.704979
  C      -5.898179     -6.341982      2.628837
  N      -5.881726     -5.177350      3.519564
  Mo     -4.053628     -4.376943      3.949376
  N      -3.163128     -5.759324      5.068064
  C      -2.258835     -6.745599      4.478073
  C      -2.944000     -7.218723      3.201296
  H      -2.111315     -7.594215      5.161930
  H      -1.265815     -6.313641      4.271172
  H      -3.804205     -7.846332      3.467357
  H      -2.267632     -7.806937      2.561473
  H      -6.804977     -6.328948      2.001593
  H      -5.933584     -7.275270      3.222133
  H      -4.821098     -5.527685      0.958880
  H      -4.596806     -7.280771      1.168216
  H      -1.839633     -3.449690      0.995528
  H      -3.392585     -3.974154      0.331143
  H      -1.462546     -5.435025      2.208711
  H      -2.221733     -6.062499      0.725494
  C      -3.752818     -2.007905      2.293713
  C      -2.731472     -1.047325      2.139087
  C      -3.041424      0.307399      2.135379
  C      -4.369038      0.697095      2.298643
  F      -4.650197      2.021120      2.302322
  C      -5.406009     -0.227490      2.458155
  C      -6.830928      0.136637      2.623779
  O      -7.727198     -0.685604      2.742915
  C      -7.226837      1.628204      2.690260
  O      -7.823682      2.212746      1.826076
  C      -6.876965      2.204290      4.087429
  O      -6.439188      1.483024      4.942897
  Cl     -7.198234      3.910353      4.289201
  C      -5.074029     -1.588525      2.437300
  C      -7.115318     -4.845083      4.107665
  C      -8.309292     -5.589854      4.130435
  C      -9.398330     -5.111765      4.876262
  C      -9.325998     -3.912923      5.573194
  F     -10.382669     -3.482668      6.278517
  C      -8.129466     -3.162512      5.573847
  C      -7.953816     -1.829477      6.118997
  O      -8.744635     -0.988178      6.410664
  C      -6.194317     -1.516090      6.470915
  O      -3.820222     -3.162116      6.701829
  C      -6.186151     -0.296481      7.377001
  O      -7.082362      0.396389      7.733410
  Cl     -4.522630     -0.010292      8.061555
  C      -7.074244     -3.665245      4.843132
  C      -3.414891     -5.810143      6.459490
  C      -2.375000     -5.792510      7.408797
  C      -2.666192     -5.728846      8.767407
  C      -3.994356     -5.640201      9.172501
  F      -4.258133     -5.512532     10.488798
  C      -5.055275     -5.679276      8.256447
  C      -6.474145     -5.504070      8.615733
  O      -7.399622     -5.640711      7.823819
  C      -6.921098     -5.083553     10.025009
  O      -7.221203     -5.869357     10.887710
  C      -7.036710     -3.543881     10.169404
  O      -6.555882     -2.798639      9.360678
  Cl     -7.965807     -3.024430     11.565852
  C      -4.738911     -5.793920      6.897154
  H      -1.693697     -1.362851      2.025615
  H      -2.270481      1.067998      2.012222
  H      -5.885230     -2.316714      2.506409
  H      -8.414326     -6.533042      3.594548
  H     -10.325897     -5.682812      4.920944
  H      -6.051688     -3.325263      4.757844
  H      -1.334904     -5.797675      7.079961
  H      -1.877041     -5.706476      9.518732
  H      -5.557090     -5.819018      6.176209
  N      -4.104729     -3.102442      5.552030
  N      -5.125642     -1.544267      5.612020
  H      -6.785264     -1.185884      5.477481
  H      -4.351419     -0.960611      6.015060
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.256954716915
  N      -3.461109     -3.389358      2.361799
  C      -2.771075     -4.010655      1.231403
  C      -2.396673     -5.433913      1.615278
  N      -3.457407     -6.027822      2.475599
  C      -4.702465     -6.323712      1.712440
  C      -5.901034     -6.344517      2.640552
  N      -5.884911     -5.177128      3.528125
  Mo     -4.053778     -4.374317      3.950673
  N      -3.152668     -5.749142      5.071349
  C      -2.252543     -6.737397      4.477159
  C      -2.945926     -7.214433      3.206272
  H      -2.099539     -7.583872      5.162345
  H      -1.261454     -6.305376      4.261407
  H      -3.805304     -7.839937      3.479831
  H      -2.274313     -7.805880      2.564336
  H      -6.810110     -6.336816      2.016586
  H      -5.930993     -7.276245      3.236546
  H      -4.832104     -5.528445      0.966952
  H      -4.602888     -7.280946      1.175049
  H      -1.856539     -3.452191      0.974371
  H      -3.420484     -3.978207      0.338170
  H      -1.469243     -5.428662      2.204835
  H      -2.230954     -6.062133      0.725118
  C      -3.742875     -2.000854      2.295449
  C      -2.718548     -1.044692      2.134683
  C      -3.024336      0.311269      2.126781
  C      -4.350128      0.706048      2.293150
  F      -4.626894      2.030971      2.295296
  C      -5.389348     -0.214670      2.461096
  C      -6.810861      0.152399      2.643090
  O      -7.704357     -0.667331      2.798545
  C      -7.210129      1.643419      2.674306
  O      -7.794389      2.212230      1.791237
  C      -6.872708      2.244387      4.064045
  O      -6.437064      1.538612      4.933197
  Cl     -7.192811      3.954361      4.232503
  C      -5.061668     -1.576562      2.442083
  C      -7.120285     -4.849064      4.116630
  C      -8.311322     -5.598767      4.138186
  C      -9.403949     -5.123897      4.880725
  C      -9.338108     -3.924053      5.576413
  F     -10.398223     -3.497282      6.278572
  C      -8.144662     -3.168503      5.579097
  C      -7.978163     -1.835972      6.126594
  O      -8.767865     -1.001925      6.435295
  C      -6.208535     -1.508958      6.452821
  O      -3.803345     -3.155853      6.700365
  C      -6.201541     -0.288502      7.358081
  O      -7.091304      0.424597      7.689463
  Cl     -4.545910     -0.029892      8.072554
  C      -7.085850     -3.667372      4.849300
  C      -3.405555     -5.809126      6.462426
  C      -2.366405     -5.796474      7.412600
  C      -2.658516     -5.740052      8.771424
  C      -3.987007     -5.655254      9.176359
  F      -4.251468     -5.534968     10.493234
  C      -5.047274     -5.691636      8.259382
  C      -6.466957     -5.521444      8.617479
  O      -7.391017     -5.653447      7.823025
  C      -6.917674     -5.107436     10.027156
  O      -7.206443     -5.897014     10.890172
  C      -7.055630     -3.569017     10.168517
  O      -6.613569     -2.819531      9.341777
  Cl     -7.940148     -3.058715     11.596582
  C      -4.729644     -5.797588      6.899596
  H      -1.682058     -1.364415      2.021046
  H      -2.251310      1.069079      1.999538
  H      -5.874714     -2.301639      2.521611
  H      -8.411323     -6.543856      3.604797
  H     -10.329303     -5.698615      4.924328
  H      -6.064715     -3.323873      4.764560
  H      -1.326088     -5.797808      7.084398
  H      -1.869738     -5.720301      9.523223
  H      -5.547277     -5.818227      6.177935
  N      -4.100519     -3.107930      5.554334
  N      -5.144489     -1.539557      5.594308
  H      -6.811651     -1.184923      5.468037
  H      -4.366033     -0.952623      5.982450
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.261494761279
  N      -3.455504     -3.384627      2.365856
  C      -2.784097     -4.012664      1.227568
  C      -2.404641     -5.433474      1.613484
  N      -3.461628     -6.027009      2.478836
  C      -4.708391     -6.326513      1.719900
  C      -5.903514     -6.348808      2.651965
  N      -5.888100     -5.178259      3.535812
  Mo     -4.054199     -4.372655      3.950940
  N      -3.142585     -5.739274      5.074265
  C      -2.245774     -6.729091      4.476503
  C      -2.946796     -7.210943      3.211634
  H      -2.086860     -7.573072      5.163319
  H      -1.256921     -6.296436      4.252029
  H      -3.805007     -7.834702      3.492746
  H      -2.279492     -7.805432      2.567929
  H      -6.814650     -6.346749      2.031002
  H      -5.928156     -7.278674      3.251073
  H      -4.842523     -5.532119      0.974305
  H      -4.607936     -7.283789      1.182736
  H      -1.873279     -3.456243      0.953321
  H      -3.447243     -3.983988      0.344367
  H      -1.475534     -5.423733      2.200286
  H      -2.240085     -6.063655      0.724465
  C      -3.732641     -1.995167      2.294985
  C      -2.705005     -1.044114      2.125985
  C      -3.005320      0.313360      2.113010
  C      -4.328463      0.714967      2.284213
  F      -4.599230      2.041056      2.284097
  C      -5.370535     -0.200520      2.463481
  C      -6.787661      0.171486      2.665602
  O      -7.675429     -0.644473      2.869677
  C      -7.191657      1.661256      2.667945
  O      -7.778462      2.210728      1.774388
  C      -6.865169      2.286084      4.049641
  O      -6.422282      1.598148      4.929104
  Cl     -7.211209      3.993317      4.194374
  C      -5.048452     -1.563992      2.446505
  C      -7.125086     -4.854065      4.124656
  C      -8.313314     -5.608463      4.145353
  C      -9.409331     -5.136474      4.884640
  C      -9.349561     -3.935551      5.578830
  F     -10.412788     -3.511930      6.278076
  C      -8.159152     -3.174967      5.582804
  C      -8.001541     -1.843324      6.133016
  O      -8.789616     -1.016519      6.459446
  C      -6.221609     -1.502930      6.432750
  O      -3.785715     -3.150095      6.695451
  C      -6.215121     -0.282008      7.337327
  O      -7.097329      0.451789      7.642384
  Cl     -4.569789     -0.054304      8.085557
  C      -7.097016     -3.670338      4.854011
  C      -3.396641     -5.807592      6.464956
  C      -2.358252     -5.799562      7.416011
  C      -2.651222     -5.748677      8.774937
  C      -3.979945     -5.666187      9.179621
  F      -4.244889     -5.551079     10.496855
  C      -5.039618     -5.699991      8.261757
  C      -6.459978     -5.532861      8.618360
  O      -7.383261     -5.668604      7.823493
  C      -6.914624     -5.126616     10.028767
  O      -7.194672     -5.920553     10.890614
  C      -7.078627     -3.590172     10.167384
  O      -6.671457     -2.835888      9.327200
  Cl     -7.932847     -3.090682     11.617310
  C      -4.720812     -5.799597      6.901626
  H      -1.670287     -1.368927      2.010449
  H      -2.229610      1.067365      1.979588
  H      -5.864037     -2.284838      2.537699
  H      -8.408504     -6.555558      3.614720
  H     -10.332573     -5.714660      4.927472
  H      -6.077253     -3.323050      4.769297
  H      -1.317702     -5.798128      7.088485
  H      -1.862778     -5.731167      9.527165
  H      -5.537954     -5.816319      6.179356
  N      -4.095955     -3.113955      5.553567
  N      -5.162716     -1.536080      5.573911
  H      -6.837505     -1.184980      5.456864
  H      -4.380103     -0.946035      5.946932
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.265921994422
  N      -3.451883     -3.379028      2.370053
  C      -2.798291     -4.012620      1.224078
  C      -2.413104     -5.431098      1.611237
  N      -3.465710     -6.025105      2.481928
  C      -4.714065     -6.329162      1.727451
  C      -5.905743     -6.353729      2.663597
  N      -5.891740     -5.180174      3.543931
  Mo     -4.055646     -4.370848      3.951471
  N      -3.132703     -5.728997      5.076906
  C      -2.238064     -6.719122      4.475229
  C      -2.946245     -7.206131      3.216363
  H      -2.072261     -7.560644      5.163318
  H      -1.252010     -6.284649      4.242211
  H      -3.802567     -7.829078      3.504893
  H      -2.282706     -7.802724      2.570652
  H      -6.818893     -6.357694      2.045663
  H      -5.924508     -7.281802      3.265636
  H      -4.853331     -5.535811      0.981701
  H      -4.612069     -7.286433      1.190602
  H      -1.891697     -3.457523      0.933570
  H      -3.474622     -3.987507      0.350861
  H      -1.482080     -5.416772      2.194849
  H      -2.249876     -6.062815      0.723067
  C      -3.724791     -1.988862      2.295958
  C      -2.694332     -1.042682      2.118165
  C      -2.989946      0.316111      2.102879
  C      -4.310464      0.723153      2.282194
  F      -4.576763      2.050054      2.282484
  C      -5.354166     -0.188346      2.472985
  C      -6.765789      0.187100      2.698729
  O      -7.649043     -0.624481      2.939502
  C      -7.175362      1.673716      2.663498
  O      -7.751587      2.203843      1.751485
  C      -6.853410      2.328211      4.032269
  O      -6.404474      1.660477      4.923863
  Cl     -7.200625      4.038132      4.139558
  C      -5.037311     -1.552487      2.454833
  C      -7.130091     -4.860372      4.133864
  C      -8.315276     -5.619794      4.154281
  C      -9.414405     -5.151209      4.890992
  C      -9.360926     -3.949172      5.583714
  F     -10.427164     -3.529250      6.280451
  C      -8.173987     -3.182741      5.588159
  C      -8.025982     -1.851502      6.141056
  O      -8.812304     -1.032527      6.485454
  C      -6.236013     -1.496666      6.413104
  O      -3.768679     -3.141830      6.690231
  C      -6.229877     -0.275387      7.316270
  O      -7.103533      0.479331      7.593462
  Cl     -4.596310     -0.077902      8.097961
  C      -7.108480     -3.674484      4.860024
  C      -3.387862     -5.806324      6.467104
  C      -2.350490     -5.802679      7.419262
  C      -2.644783     -5.758041      8.778198
  C      -3.973931     -5.678840      9.182297
  F      -4.239820     -5.569502     10.499795
  C      -5.032697     -5.710614      8.263236
  C      -6.454092     -5.548704      8.617697
  O      -7.375467     -5.682966      7.820261
  C      -6.913564     -5.144649     10.026937
  O      -7.188055     -5.939584     10.889569
  C      -7.096911     -3.609596     10.159363
  O      -6.716596     -2.854654      9.307315
  Cl     -7.924653     -3.113246     11.625478
  C      -4.712191     -5.803012      6.902917
  H      -1.661486     -1.372004      1.998667
  H      -2.212363      1.067029      1.963187
  H      -5.854675     -2.269730      2.557634
  H      -8.405602     -6.568841      3.626394
  H     -10.335241     -5.733228      4.933470
  H      -6.090601     -3.322731      4.774682
  H      -1.309629     -5.797874      7.092751
  H      -1.856921     -5.742628      9.531075
  H      -5.528647     -5.816687      6.179865
  N      -4.092358     -3.118967      5.552159
  N      -5.183081     -1.532153      5.553152
  H      -6.865850     -1.185616      5.446423
  H      -4.396747     -0.938473      5.910465
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.270294531095
  N      -3.449278     -3.375108      2.373033
  C      -2.812692     -4.014632      1.220289
  C      -2.421363     -5.430417      1.609206
  N      -3.469185     -6.024715      2.485638
  C      -4.718993     -6.334525      1.735832
  C      -5.907318     -6.361202      2.675942
  N      -5.895393     -5.184094      3.551925
  Mo     -4.057537     -4.370088      3.951358
  N      -3.122982     -5.718496      5.079874
  C      -2.229569     -6.708547      4.475086
  C      -2.944312     -7.202060      3.222461
  H      -2.056292     -7.547034      5.164954
  H      -1.246699     -6.271608      4.233479
  H      -3.798313     -7.824594      3.518677
  H      -2.284019     -7.800684      2.575229
  H      -6.822389     -6.371988      2.060961
  H      -5.919834     -7.287054      3.281517
  H      -4.863704     -5.542892      0.989299
  H      -4.615005     -7.292193      1.200077
  H      -1.910647     -3.460667      0.913859
  H      -3.501657     -3.993779      0.356920
  H      -1.488357     -5.410948      2.189441
  H      -2.259435     -6.064137      0.722214
  C      -3.717371     -1.983902      2.294067
  C      -2.683719     -1.043304      2.105484
  C      -2.972693      0.317188      2.085569
  C      -4.289506      0.732507      2.272548
  F      -4.548684      2.060709      2.270369
  C      -5.336298     -0.172573      2.477047
  C      -6.741486      0.210729      2.727052
  O      -7.616397     -0.593890      3.019220
  C      -7.156741      1.695126      2.670073
  O      -7.739743      2.206714      1.751755
  C      -6.833625      2.374824      4.025901
  O      -6.365951      1.728475      4.923105
  Cl     -7.206633      4.080820      4.109695
  C      -5.026293     -1.538943      2.460106
  C      -7.135100     -4.868736      4.142780
  C      -8.317075     -5.633421      4.163394
  C      -9.419342     -5.168094      4.897404
  C      -9.372147     -3.964680      5.588067
  F     -10.441155     -3.548245      6.282523
  C      -8.188784     -3.192397      5.592286
  C      -8.050127     -1.862023      6.147626
  O      -8.833875     -1.050433      6.510331
  C      -6.250169     -1.492752      6.391020
  O      -3.751097     -3.134756      6.681407
  C      -6.244172     -0.270867      7.292630
  O      -7.108416      0.504685      7.540421
  Cl     -4.623690     -0.101672      8.106812
  C      -7.120125     -3.680571      4.864981
  C      -3.379420     -5.803687      6.469507
  C      -2.343294     -5.802964      7.423078
  C      -2.639195     -5.762865      8.781872
  C      -3.968847     -5.686964      9.185011
  F      -4.236019     -5.582237     10.502595
  C      -5.026535     -5.718506      8.264633
  C      -6.449121     -5.562822      8.616908
  O      -7.368927     -5.703284      7.818593
  C      -6.913789     -5.161297     10.025029
  O      -7.178398     -5.957270     10.889767
  C      -7.122699     -3.628621     10.150015
  O      -6.771829     -2.872875      9.286206
  Cl     -7.927925     -3.136708     11.630032
  C      -4.704082     -5.805185      6.904220
  H      -1.653218     -1.378345      1.981572
  H      -2.192096      1.063408      1.937652
  H      -5.846573     -2.250923      2.575239
  H      -8.402400     -6.584647      3.638654
  H     -10.337689     -5.754055      4.939968
  H      -6.104078     -3.323847      4.778489
  H      -1.302029     -5.794784      7.097852
  H      -1.852056     -5.748305      9.535553
  H      -5.519758     -5.817334      6.180312
  N      -4.088596     -3.125038      5.548276
  N      -5.203409     -1.530800      5.529586
  H      -6.894165     -1.188891      5.433831
  H      -4.413683     -0.933555      5.870653
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.274510602600
  N      -3.447504     -3.371233      2.375163
  C      -2.827571     -4.016036      1.215784
  C      -2.429569     -5.429173      1.606137
  N      -3.472282     -6.024058      2.488580
  C      -4.723318     -6.340062      1.743359
  C      -5.908447     -6.369080      2.687279
  N      -5.899018     -5.188372      3.558853
  Mo     -4.059821     -4.369455      3.950718
  N      -3.113967     -5.708432      5.082084
  C      -2.221047     -6.697742      4.474177
  C      -2.941607     -7.197726      3.227494
  H      -2.040093     -7.533255      5.165581
  H      -1.241575     -6.257788      4.224463
  H      -3.792993     -7.820339      3.530924
  H      -2.284074     -7.797767      2.578711
  H      -6.825263     -6.386857      2.075110
  H      -5.914591     -7.292629      3.296398
  H      -4.873597     -5.550267      0.995979
  H      -4.616903     -7.298126      1.208828
  H      -1.930461     -3.462811      0.893938
  H      -3.528824     -3.999407      0.362328
  H      -1.494383     -5.404514      2.182602
  H      -2.269215     -6.064738      0.720196
  C      -3.710264     -1.979109      2.293275
  C      -2.673377     -1.044975      2.091901
  C      -2.956077      0.317173      2.069737
  C      -4.268714      0.739946      2.270518
  F      -4.521599      2.069229      2.268988
  C      -5.316944     -0.159623      2.492986
  C      -6.713314      0.228658      2.776762
  O      -7.577845     -0.569018      3.117421
  C      -7.138556      1.706884      2.682139
  O      -7.730171      2.190855      1.754311
  C      -6.812747      2.419397      4.019833
  O      -6.324619      1.798637      4.923793
  Cl     -7.214939      4.120225      4.073525
  C      -5.014230     -1.526865      2.472299
  C      -7.140007     -4.877215      4.150672
  C      -8.318871     -5.646947      4.171683
  C      -9.424211     -5.184522      4.902822
  C      -9.383408     -3.979412      5.591008
  F     -10.455357     -3.566284      6.282736
  C      -8.203725     -3.200973      5.594612
  C      -8.074689     -1.870474      6.151756
  O      -8.855491     -1.065975      6.531507
  C      -6.265307     -1.486772      6.366894
  O      -3.735351     -3.124774      6.672468
  C      -6.259628     -0.264360      7.266174
  O      -7.114244      0.530662      7.484303
  Cl     -4.654971     -0.123393      8.115415
  C      -7.131628     -3.686339      4.868668
  C      -3.371704     -5.801664      6.471023
  C      -2.336913     -5.804234      7.426035
  C      -2.634610     -5.768242      8.784616
  C      -3.964814     -5.694620      9.186540
  F      -4.233438     -5.593437     10.504050
  C      -5.021240     -5.725633      8.264647
  C      -6.444915     -5.574565      8.613978
  O      -7.362812     -5.720575      7.814368
  C      -6.914999     -5.173564     10.020253
  O      -7.173104     -5.969297     10.887128
  C      -7.143799     -3.642856     10.137578
  O      -6.815788     -2.887807      9.264264
  Cl     -7.929418     -3.152034     11.628438
  C      -4.696669     -5.807550      6.904376
  H      -1.645846     -1.385909      1.959665
  H      -2.173411      1.059067      1.911452
  H      -5.836456     -2.234024      2.601814
  H      -8.399283     -6.600437      3.650374
  H     -10.340057     -5.774350      4.945599
  H      -6.117754     -3.324526      4.780932
  H      -1.295225     -5.793305      7.102245
  H      -1.848322     -5.754710      9.539196
  H      -5.511458     -5.818299      6.179520
  N      -4.086103     -3.129732      5.543393
  N      -5.224989     -1.527990      5.504017
  H      -6.923521     -1.190810      5.418710
  H      -4.432160     -0.927009      5.828949
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.278672409532
  N      -3.446553     -3.367000      2.378188
  C      -2.841711     -4.016835      1.213091
  C      -2.437437     -5.427402      1.604584
  N      -3.475154     -6.023126      2.492577
  C      -4.727205     -6.345917      1.751795
  C      -5.909195     -6.378070      2.699398
  N      -5.903181     -5.193864      3.566540
  Mo     -4.063155     -4.369040      3.950805
  N      -3.105466     -5.697845      5.085129
  C      -2.212288     -6.685805      4.474260
  C      -2.938236     -7.192859      3.233642
  H      -2.023026     -7.518138      5.167212
  H      -1.236595     -6.242169      4.216491
  H      -3.786760     -7.815860      3.544242
  H      -2.283114     -7.794074      2.583443
  H      -6.827659     -6.403424      2.089976
  H      -5.908354     -7.299303      3.312004
  H      -4.883423     -5.557970      1.003685
  H      -4.617850     -7.304287      1.218409
  H      -1.949489     -3.464242      0.876908
  H      -3.554282     -4.004525      0.369031
  H      -1.500302     -5.397743      2.177577
  H      -2.278383     -6.064667      0.719622
  C      -3.704964     -1.974256      2.291315
  C      -2.666324     -1.044693      2.077380
  C      -2.943274      0.318802      2.050632
  C      -4.251767      0.748849      2.260783
  F      -4.499063      2.079025      2.255926
  C      -5.301571     -0.144996      2.498602
  C      -6.688959      0.252412      2.809091
  O      -7.543254     -0.535996      3.196734
  C      -7.120297      1.727699      2.697380
  O      -7.710596      2.197350      1.761262
  C      -6.786057      2.464879      4.019284
  O      -6.275629      1.866117      4.925567
  Cl     -7.196646      4.164592      4.045260
  C      -5.005299     -1.514539      2.478593
  C      -7.145526     -4.887507      4.158962
  C      -8.320962     -5.662825      4.180304
  C      -9.429771     -5.203770      4.908155
  C      -9.395783     -3.997030      5.593621
  F     -10.470672     -3.587371      6.282725
  C      -8.219980     -3.212398      5.596573
  C      -8.100726     -1.883226      6.156268
  O      -8.877977     -1.086034      6.554297
  C      -6.281844     -1.484911      6.342790
  O      -3.719905     -3.117741      6.662147
  C      -6.277113     -0.262709      7.240877
  O      -7.121841      0.550684      7.428488
  Cl     -4.691496     -0.149566      8.127568
  C      -7.144292     -3.694202      4.872410
  C      -3.364268     -5.798597      6.473481
  C      -2.330561     -5.804062      7.429750
  C      -2.629551     -5.772194      8.788181
  C      -3.960135     -5.701489      9.189388
  F      -4.229680     -5.604242     10.506958
  C      -5.015681     -5.732340      8.266385
  C      -6.440415     -5.587657      8.613855
  O      -7.356698     -5.737205      7.812902
  C      -6.915055     -5.186913     10.018582
  O      -7.167659     -5.982312     10.887386
  C      -7.162463     -3.658354     10.128738
  O      -6.855832     -2.904523      9.246740
  Cl     -7.932106     -3.168078     11.628160
  C      -4.689519     -5.809036      6.905959
  H      -1.641163     -1.390429      1.939333
  H      -2.158551      1.056405      1.882684
  H      -5.829402     -2.217016      2.620148
  H      -8.395913     -6.618654      3.662508
  H     -10.342914     -5.797798      4.951106
  H      -6.132618     -3.326484      4.783354
  H      -1.288524     -5.790423      7.107103
  H      -1.843819     -5.759570      9.543391
  H      -5.503731     -5.819156      6.180507
  N      -4.084121     -3.136317      5.538085
  N      -5.247688     -1.528692      5.478479
  H      -6.954373     -1.196338      5.403980
  H      -4.452369     -0.924349      5.787303
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.282689060968
  N      -3.443445     -3.363037      2.381068
  C      -2.854075     -4.017959      1.210368
  C      -2.444860     -5.426491      1.602634
  N      -3.478084     -6.022126      2.496271
  C      -4.731370     -6.350495      1.759859
  C      -5.910299     -6.384914      2.711115
  N      -5.906716     -5.197346      3.574006
  Mo     -4.065293     -4.368401      3.951015
  N      -3.097249     -5.688507      5.087672
  C      -2.204320     -6.675427      4.473704
  C      -2.935837     -7.188625      3.239031
  H      -2.007376     -7.504878      5.167895
  H      -1.232155     -6.228681      4.208184
  H      -3.781922     -7.811454      3.556515
  H      -2.283541     -7.791216      2.587217
  H      -6.830338     -6.416927      2.104414
  H      -5.903260     -7.303856      3.327044
  H      -4.892821     -5.564106      1.011218
  H      -4.619815     -7.309139      1.227452
  H      -1.966402     -3.466737      0.860217
  H      -3.577690     -4.009119      0.375764
  H      -1.505628     -5.393017      2.171906
  H      -2.288061     -6.065420      0.718485
  C      -3.696844     -1.969792      2.290166
  C      -2.656698     -1.045394      2.061995
  C      -2.928594      0.319271      2.031292
  C      -4.232829      0.755576      2.254164
  F      -4.475322      2.086421      2.248079
  C      -5.282767     -0.133527      2.510171
  C      -6.659269      0.270628      2.852999
  O      -7.502221     -0.508709      3.284126
  C      -7.100384      1.739142      2.710540
  O      -7.704561      2.182051      1.770098
  C      -6.768222      2.503662      4.017041
  O      -6.233072      1.930571      4.925762
  Cl     -7.226427      4.191601      4.025147
  C      -4.992790     -1.504222      2.488897
  C      -7.149955     -4.894195      4.167045
  C      -8.322936     -5.673647      4.188903
  C      -9.434720     -5.216509      4.913176
  C      -9.406275     -4.008005      5.595686
  F     -10.483810     -3.600503      6.281769
  C      -8.233509     -3.218344      5.597870
  C      -8.122751     -1.890290      6.160570
  O      -8.895192     -1.099640      6.576666
  C      -6.294207     -1.479450      6.318781
  O      -3.702902     -3.109450      6.652778
  C      -6.289238     -0.258251      7.215990
  O      -7.122110      0.574053      7.372348
  Cl     -4.723304     -0.172274      8.137508
  C      -7.154502     -3.698132      4.875802
  C      -3.357457     -5.796875      6.475339
  C      -2.325152     -5.806472      7.433140
  C      -2.626015     -5.778242      8.791290
  C      -3.957148     -5.708935      9.191123
  F      -4.228270     -5.615173     10.508579
  C      -5.011362     -5.739038      8.266518
  C      -6.437155     -5.599497      8.611160
  O      -7.351601     -5.756190      7.809359
  C      -6.916857     -5.198374     10.013906
  O      -7.161791     -5.992723     10.885858
  C      -7.184089     -3.672316     10.115756
  O      -6.898684     -2.920234      9.225196
  Cl     -7.935675     -3.181384     11.624202
  C      -4.683084     -5.811142      6.906265
  H      -1.634257     -1.395887      1.915992
  H      -2.142733      1.053023      1.852196
  H      -5.817638     -2.202694      2.644006
  H      -8.393508     -6.631811      3.674878
  H     -10.345826     -5.813644      4.956285
  H      -6.144730     -3.325184      4.785461
  H      -1.282647     -5.791139      7.112056
  H      -1.841192     -5.767187      9.547476
  H      -5.496411     -5.820258      6.179887
  N      -4.080159     -3.141968      5.532980
  N      -5.266675     -1.527031      5.453108
  H      -6.980834     -1.197521      5.389278
  H      -4.468300     -0.920214      5.746325
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.286587257359
  N      -3.441571     -3.358508      2.385200
  C      -2.866562     -4.017730      1.209217
  C      -2.451949     -5.424193      1.601563
  N      -3.480350     -6.020541      2.500564
  C      -4.734660     -6.355112      1.768458
  C      -5.910515     -6.393081      2.723423
  N      -5.910393     -5.202433      3.582381
  Mo     -4.068239     -4.368196      3.952190
  N      -3.089195     -5.679018      5.091005
  C      -2.195712     -6.664096      4.473770
  C      -2.932051     -7.183655      3.244759
  H      -1.990511     -7.490689      5.168929
  H      -1.227435     -6.213436      4.200875
  H      -3.775310     -7.806945      3.568776
  H      -2.282042     -7.787003      2.591304
  H      -6.832068     -6.432362      2.119465
  H      -5.896433     -7.309872      3.342367
  H      -4.901929     -5.570069      1.019673
  H      -4.620278     -7.313735      1.236623
  H      -1.983768     -3.467322      0.845714
  H      -3.600747     -4.012584      0.383893
  H      -1.510654     -5.386834      2.167104
  H      -2.297167     -6.064365      0.717965
  C      -3.691675     -1.965021      2.289160
  C      -2.651643     -1.044017      2.046922
  C      -2.919625      0.321502      2.011815
  C      -4.219857      0.763239      2.245318
  F      -4.458688      2.094531      2.235983
  C      -5.269744     -0.121545      2.517237
  C      -6.636079      0.291556      2.885716
  O      -7.469611     -0.477675      3.354241
  C      -7.083745      1.756130      2.726640
  O      -7.687320      2.183958      1.778701
  C      -6.742982      2.544905      4.016164
  O      -6.181989      1.995759      4.923934
  Cl     -7.217035      4.228615      4.000049
  C      -4.984408     -1.493988      2.497057
  C      -7.154537     -4.903105      4.175961
  C      -8.324705     -5.687211      4.198619
  C      -9.439817     -5.232275      4.918980
  C      -9.417530     -4.021713      5.597847
  F     -10.497870     -3.616257      6.280586
  C      -8.248105     -3.226657      5.598781
  C      -8.146023     -1.900009      6.164220
  O      -8.912867     -1.115688      6.598824
  C      -6.307762     -1.476453      6.293789
  O      -3.686457     -3.102521      6.642952
  C      -6.303231     -0.256475      7.190550
  O      -7.124821      0.592537      7.315899
  Cl     -4.761438     -0.197570      8.150646
  C      -7.165444     -3.704175      4.879493
  C      -3.350733     -5.795142      6.477966
  C      -2.319802     -5.808740      7.437310
  C      -2.622349     -5.784736      8.795189
  C      -3.953939     -5.717363      9.193894
  F      -4.226337     -5.627290     10.511292
  C      -5.006984     -5.746506      8.267837
  C      -6.433791     -5.612287      8.610066
  O      -7.346485     -5.774714      7.807277
  C      -6.918146     -5.210919     10.011061
  O      -7.158387     -6.004431     10.885103
  C      -7.201408     -3.687130     10.106155
  O      -6.933652     -2.936841      9.208745
  Cl     -7.939134     -3.195385     11.621304
  C      -4.676758     -5.813577      6.907596
  H      -1.631365     -1.397964      1.894152
  H      -2.133090      1.051880      1.822177
  H      -5.809403     -2.188995      2.664866
  H      -8.390341     -6.647947      3.688789
  H     -10.348609     -5.832918      4.962434
  H      -6.157915     -3.325145      4.787831
  H      -1.276848     -5.791493      7.117728
  H      -1.838319     -5.775311      9.552238
  H      -5.489332     -5.821852      6.180442
  N      -4.076696     -3.149081      5.527969
  N      -5.286717     -1.527985      5.427108
  H      -7.008433     -1.201275      5.373642
  H      -4.485697     -0.918801      5.704576
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.290335137161
  N      -3.437361     -3.352752      2.392033
  C      -2.876355     -4.015700      1.210910
  C      -2.458741     -5.421135      1.602055
  N      -3.483249     -6.017528      2.505750
  C      -4.739006     -6.356274      1.777827
  C      -5.911585     -6.397691      2.736730
  N      -5.913687     -5.204846      3.592870
  Mo     -4.070100     -4.367350      3.955648
  N      -3.081132     -5.671069      5.094747
  C      -2.187968     -6.654356      4.473385
  C      -2.929993     -7.178563      3.250050
  H      -1.974996     -7.478817      5.168697
  H      -1.223352     -6.200340      4.193299
  H      -3.770956     -7.801668      3.580318
  H      -2.283127     -7.782725      2.594188
  H      -6.834788     -6.442838      2.135715
  H      -5.891041     -7.312885      3.357771
  H      -4.911499     -5.571615      1.029822
  H      -4.622832     -7.314429      1.245552
  H      -1.997555     -3.466960      0.835398
  H      -3.620309     -4.012491      0.394390
  H      -1.515420     -5.382017      2.164022
  H      -2.306915     -6.061930      0.718407
  C      -3.684818     -1.959400      2.290268
  C      -2.645541     -1.040957      2.035241
  C      -2.910686      0.324886      1.993445
  C      -4.207964      0.770443      2.232754
  F      -4.444806      2.101768      2.217483
  C      -5.257696     -0.111019      2.517276
  C      -6.614779      0.312059      2.903470
  O      -7.446789     -0.447389      3.392665
  C      -7.063422      1.773820      2.726941
  O      -7.669429      2.186443      1.773610
  C      -6.727850      2.580657      4.006730
  O      -6.144656      2.053752      4.914144
  Cl     -7.241824      4.252759      3.979694
  C      -4.975789     -1.485059      2.502237
  C      -7.158010     -4.908193      4.187383
  C      -8.326315     -5.695629      4.210722
  C      -9.444193     -5.242076      4.927302
  C      -9.426531     -4.029906      5.603127
  F     -10.509117     -3.625537      6.282784
  C      -8.259494     -3.230886      5.602992
  C      -8.164590     -1.906733      6.172875
  O      -8.924416     -1.128620      6.627347
  C      -6.315937     -1.472540      6.273504
  O      -3.666699     -3.097346      6.636277
  C      -6.310254     -0.255063      7.171290
  O      -7.118137      0.611471      7.265198
  Cl     -4.792416     -0.222437      8.166026
  C      -7.173683     -3.706804      4.886212
  C      -3.344197     -5.795761      6.480950
  C      -2.314765     -5.815316      7.441910
  C      -2.619203     -5.796501      8.799476
  C      -3.951289     -5.730427      9.196880
  F      -4.225195     -5.645421     10.514262
  C      -5.003013     -5.757250      8.269169
  C      -6.430871     -5.629015      8.608880
  O      -7.341577     -5.795578      7.804549
  C      -6.919930     -5.226707     10.007897
  O      -7.155490     -6.018900     10.884434
  C      -7.219545     -3.705405     10.095386
  O      -6.968170     -2.957358      9.191462
  Cl     -7.944191     -3.211882     11.616454
  C      -4.670677     -5.818076      6.908980
  H      -1.626740     -1.397490      1.878526
  H      -2.123847      1.052496      1.794631
  H      -5.800688     -2.177431      2.679741
  H      -8.388110     -6.658606      3.704663
  H     -10.351360     -5.845185      4.970824
  H      -6.167976     -3.321907      4.793247
  H      -1.271300     -5.796859      7.124007
  H      -1.836091     -5.790141      9.557529
  H      -5.482408     -5.824796      6.180954
  N      -4.070139     -3.156951      5.525829
  N      -5.302026     -1.528588      5.405603
  H      -7.030766     -1.202505      5.363328
  H      -4.497843     -0.918270      5.667892
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.293911774068
  N      -3.432793     -3.345918      2.400755
  C      -2.884883     -4.011557      1.214531
  C      -2.465084     -5.416507      1.603198
  N      -3.485983     -6.013228      2.511004
  C      -4.743228     -6.355193      1.786950
  C      -5.912577     -6.400768      2.749813
  N      -5.916767     -5.206592      3.604332
  Mo     -4.071832     -4.366357      3.960493
  N      -3.073448     -5.664165      5.098690
  C      -2.180690     -6.645325      4.472626
  C      -2.928098     -7.173012      3.254384
  H      -1.960237     -7.468247      5.167396
  H      -1.219638     -6.187894      4.186074
  H      -3.766901     -7.796058      3.590170
  H      -2.284377     -7.777489      2.595680
  H      -6.837398     -6.451046      2.151713
  H      -5.885657     -7.314963      3.371995
  H      -4.920761     -5.570154      1.040509
  H      -4.625496     -7.312406      1.253339
  H      -2.009755     -3.464377      0.828290
  H      -3.637836     -4.009314      0.406284
  H      -1.519745     -5.376717      2.161648
  H      -2.316538     -6.057209      0.718945
  C      -3.678878     -1.952970      2.292906
  C      -2.640931     -1.036042      2.027365
  C      -2.904451      0.329790      1.978403
  C      -4.199871      0.777702      2.220303
  F      -4.436029      2.108818      2.198550
  C      -5.249498     -0.101572      2.513662
  C      -6.599915      0.330568      2.909018
  O      -7.433275     -0.419436      3.412210
  C      -7.047133      1.790873      2.719090
  O      -7.644673      2.193637      1.756029
  C      -6.715492      2.614463      3.989292
  O      -6.114052      2.108545      4.896872
  Cl     -7.251995      4.279468      3.945536
  C      -4.969354     -1.476779      2.505190
  C      -7.160877     -4.912361      4.200170
  C      -8.327678     -5.702577      4.224191
  C      -9.448100     -5.250271      4.937250
  C      -9.434551     -4.036795      5.610526
  F     -10.519116     -3.633279      6.287337
  C      -8.269630     -3.234159      5.609247
  C      -8.181215     -1.913058      6.184898
  O      -8.932740     -1.141134      6.660291
  C      -6.321945     -1.469073      6.256103
  O      -3.645604     -3.093189      6.630471
  C      -6.314483     -0.255015      7.156012
  O      -7.109184      0.626804      7.221029
  Cl     -4.821521     -0.247375      8.183590
  C      -7.180740     -3.708699      4.894681
  C      -3.338027     -5.797921      6.483992
  C      -2.310123     -5.824507      7.446555
  C      -2.616450     -5.811243      8.803777
  C      -3.948979     -5.745574      9.199897
  F      -4.224362     -5.665746     10.517243
  C      -4.999384     -5.768827      8.270534
  C      -6.428111     -5.645105      8.607769
  O      -7.337185     -5.819691      7.803180
  C      -6.921516     -5.244203     10.005600
  O      -7.150935     -6.036283     10.883912
  C      -7.236938     -3.725653     10.088457
  O      -7.000936     -2.978208      9.179999
  Cl     -7.949457     -3.233023     11.615740
  C      -4.664978     -5.823473      6.910425
  H      -1.622838     -1.394142      1.869299
  H      -2.117570      1.055365      1.772466
  H      -5.794036     -2.167422      2.688991
  H      -8.386029     -6.667581      3.721612
  H     -10.353850     -5.855517      4.980673
  H      -6.177127     -3.317549      4.800320
  H      -1.266138     -5.805447      7.130362
  H      -1.834269     -5.808794      9.562824
  H      -5.475887     -5.827876      6.181564
  N      -4.062378     -3.165532      5.524751
  N      -5.315544     -1.529671      5.386604
  H      -7.051258     -1.203284      5.356528
  H      -4.508259     -0.918831      5.633934
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.297316906631
  N      -3.426815     -3.338705      2.411166
  C      -2.891740     -4.006552      1.219899
  C      -2.471171     -5.411660      1.605128
  N      -3.488911     -6.008234      2.516732
  C      -4.747978     -6.351948      1.796516
  C      -5.913983     -6.401478      2.763460
  N      -5.919311     -5.206652      3.617226
  Mo     -4.072624     -4.365133      3.966850
  N      -3.065866     -5.658693      5.102950
  C      -2.174091     -6.637769      4.471683
  C      -2.927149     -7.167678      3.258265
  H      -1.946700     -7.459723      5.165339
  H      -1.216347     -6.177317      4.179110
  H      -3.764141     -7.790369      3.599156
  H      -2.287003     -7.772383      2.596257
  H      -6.840518     -6.455740      2.168367
  H      -5.881255     -7.315145      3.386047
  H      -4.930047     -5.565892      1.052218
  H      -4.629546     -7.307963      1.260927
  H      -2.019712     -3.461311      0.823969
  H      -3.653043     -4.004041      0.419475
  H      -1.523707     -5.372615      2.159958
  H      -2.326697     -6.051869      0.719862
  C      -3.671923     -1.946211      2.296998
  C      -2.635224     -1.030661      2.022501
  C      -2.897662      0.334972      1.965090
  C      -4.192011      0.784654      2.206731
  F      -4.427858      2.115453      2.177517
  C      -5.241763     -0.092813      2.507041
  C      -6.587250      0.347356      2.906884
  O      -7.423283     -0.393990      3.419895
  C      -7.032523      1.806266      2.703349
  O      -7.625621      2.197579      1.732613
  C      -6.712182      2.644938      3.966702
  O      -6.093784      2.160960      4.874959
  Cl     -7.285814      4.297682      3.912288
  C      -4.962595     -1.468859      2.506799
  C      -7.162666     -4.913981      4.214753
  C      -8.328521     -5.706119      4.239305
  C      -9.451058     -5.254598      4.949186
  C      -9.440659     -4.040048      5.620311
  F     -10.526772     -3.636786      6.294573
  C      -8.277343     -3.234500      5.617669
  C      -8.194423     -1.916997      6.199941
  O      -8.936215     -1.151040      6.696950
  C      -6.324166     -1.464415      6.241149
  O      -3.621724     -3.089187      6.625769
  C      -6.314013     -0.254378      7.144150
  O      -7.095643      0.641238      7.182562
  Cl     -4.845824     -0.270192      8.201691
  C      -7.185684     -3.708251      4.905193
  C      -3.331996     -5.801989      6.487156
  C      -2.305709     -5.836982      7.451313
  C      -2.613969     -5.830565      8.808153
  C      -3.946925     -5.765403      9.203056
  F      -4.223742     -5.692389     10.520436
  C      -4.995999     -5.783859      8.272021
  C      -6.425703     -5.666136      8.606854
  O      -7.332529     -5.839343      7.799324
  C      -6.923609     -5.262331     10.002230
  O      -7.152656     -6.052323     10.882521
  C      -7.251786     -3.745982     10.076837
  O      -7.025895     -3.001455      9.163573
  Cl     -7.959106     -3.250187     11.605757
  C      -4.659468     -5.830538      6.911945
  H      -1.617433     -1.390056      1.865062
  H      -2.110708      1.058722      1.753136
  H      -5.787163     -2.158138      2.695070
  H      -8.384128     -6.672877      3.739788
  H     -10.355801     -5.861369      4.992407
  H      -6.184115     -3.310701      4.809235
  H      -1.261176     -5.817726      7.136899
  H      -1.832747     -5.833305      9.568199
  H      -5.469546     -5.832098      6.182247
  N      -4.051955     -3.174175      5.524996
  N      -5.325589     -1.530001      5.369698
  H      -7.068196     -1.202002      5.352806
  H      -4.515015     -0.919340      5.602198
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.300544929215
  N      -3.420382     -3.331121      2.422488
  C      -2.897319     -4.000341      1.226223
  C      -2.476755     -5.406094      1.607045
  N      -3.491771     -6.002652      2.521779
  C      -4.752559     -6.347156      1.804854
  C      -5.915408     -6.401040      2.775594
  N      -5.921695     -5.206313      3.629599
  Mo     -4.073414     -4.364099      3.973547
  N      -3.059225     -5.654719      5.106712
  C      -2.168606     -6.631635      4.470047
  C      -2.926834     -7.162579      3.260696
  H      -1.934945     -7.453190      5.162072
  H      -1.213866     -6.168348      4.172333
  H      -3.762331     -7.784940      3.605789
  H      -2.290167     -7.767141      2.595183
  H      -6.843532     -6.458460      2.183283
  H      -5.877286     -7.314719      3.397764
  H      -4.938751     -5.559495      1.063249
  H      -4.633668     -7.301634      1.266641
  H      -2.027963     -3.456928      0.821915
  H      -3.666127     -3.996579      0.432953
  H      -1.527241     -5.368747      2.158417
  H      -2.336549     -6.045242      0.720349
  C      -3.664945     -1.939193      2.302224
  C      -2.629242     -1.024765      2.021068
  C      -2.891005      0.340573      1.955330
  C      -4.184977      0.791405      2.194595
  F      -4.420945      2.121794      2.158045
  C      -5.235108     -0.084774      2.499259
  C      -6.577394      0.362011      2.899477
  O      -7.418039     -0.372441      3.415897
  C      -7.020791      1.819421      2.682768
  O      -7.600488      2.201805      1.700184
  C      -6.712513      2.672980      3.939223
  O      -6.082433      2.209790      4.850276
  Cl     -7.310217      4.317097      3.867802
  C      -4.956339     -1.461304      2.507294
  C      -7.164167     -4.915004      4.228724
  C      -8.329293     -5.708737      4.253192
  C      -9.454023     -5.258111      4.959806
  C      -9.446656     -4.042841      5.629376
  F     -10.534284     -3.639951      6.301177
  C      -8.284818     -3.234541      5.625831
  C      -8.207233     -1.921258      6.216130
  O      -8.938396     -1.161563      6.735294
  C      -6.325953     -1.460466      6.227837
  O      -3.598086     -3.086242      6.621418
  C      -6.313134     -0.255696      7.135709
  O      -7.082381      0.652001      7.150527
  Cl     -4.869993     -0.294182      8.221302
  C      -7.190170     -3.707500      4.915550
  C      -3.326779     -5.807242      6.489641
  C      -2.301909     -5.851692      7.455063
  C      -2.611819     -5.850756      8.811550
  C      -3.945029     -5.783190      9.205402
  F      -4.223068     -5.715393     10.522745
  C      -4.992929     -5.795272      8.272909
  C      -6.423088     -5.678759      8.605489
  O      -7.329004     -5.864431      7.799626
  C      -6.924282     -5.278813     10.000712
  O      -7.144128     -6.069726     10.882591
  C      -7.267386     -3.765477     10.074081
  O      -7.055627     -3.019696      9.158474
  Cl     -7.963682     -3.273472     11.609514
  C      -4.654686     -5.836416      6.912966
  H      -1.611360     -1.385120      1.866047
  H      -2.103870      1.062836      1.739114
  H      -5.780908     -2.149612      2.698071
  H      -8.382227     -6.676952      3.756222
  H     -10.357883     -5.866242      5.002319
  H      -6.190989     -3.302862      4.818265
  H      -1.256883     -5.833948      7.142172
  H      -1.831441     -5.859453      9.572422
  H      -5.464067     -5.833914      6.182619
  N      -4.041384     -3.183448      5.525688
  N      -5.335205     -1.530511      5.354396
  H      -7.084610     -1.200418      5.351235
  H      -4.521555     -0.920502      5.572862
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.306917629315
  N      -3.421890     -3.333329      2.423869
  C      -2.899259     -4.003573      1.228910
  C      -2.478166     -5.406996      1.611468
  N      -3.491605     -6.002486      2.528789
  C      -4.751111     -6.352318      1.813456
  C      -5.912433     -6.409166      2.785339
  N      -5.922398     -5.213162      3.635529
  Mo     -4.076719     -4.368098      3.975010
  N      -3.057910     -5.654053      5.108218
  C      -2.164731     -6.626997      4.470822
  C      -2.922720     -7.161436      3.265487
  H      -1.925934     -7.446872      5.163159
  H      -1.212666     -6.159651      4.170979
  H      -3.755819     -7.785799      3.612705
  H      -2.286591     -7.763604      2.597214
  H      -6.840752     -6.471185      2.193704
  H      -5.869976     -7.321496      3.409141
  H      -4.940982     -5.566063      1.071259
  H      -4.628179     -7.307142      1.276673
  H      -2.031304     -3.459560      0.822190
  H      -3.669327     -4.002888      0.436697
  H      -1.528347     -5.367971      2.162167
  H      -2.338749     -6.048319      0.726206
  C      -3.667863     -1.943010      2.297251
  C      -2.633658     -1.028032      2.013099
  C      -2.893726      0.337429      1.946647
  C      -4.186222      0.788842      2.189326
  F      -4.420999      2.119175      2.154941
  C      -5.237200     -0.087169      2.494267
  C      -6.574763      0.366548      2.900761
  O      -7.422419     -0.364324      3.411630
  C      -7.008679      1.830138      2.701329
  O      -7.589321      2.216994      1.720588
  C      -6.702394      2.684418      3.958103
  O      -6.062952      2.231942      4.867600
  Cl     -7.313892      4.324360      3.884701
  C      -4.960128     -1.465008      2.501058
  C      -7.162902     -4.919157      4.232995
  C      -8.327072     -5.714454      4.259946
  C      -9.453402     -5.262547      4.961967
  C      -9.448521     -4.043978      5.625279
  F     -10.538149     -3.638637      6.292043
  C      -8.289660     -3.230202      5.615795
  C      -8.233575     -1.914029      6.207467
  O      -8.964339     -1.164030      6.739143
  C      -6.329714     -1.428803      6.204236
  O      -3.585731     -3.068733      6.606937
  C      -6.303990     -0.252166      7.143601
  O      -7.072225      0.657360      7.169735
  Cl     -4.861027     -0.319522      8.222080
  C      -7.190972     -3.707022      4.910718
  C      -3.323859     -5.809845      6.490056
  C      -2.299133     -5.857602      7.455856
  C      -2.609158     -5.856233      8.812222
  C      -3.942426     -5.787520      9.206358
  F      -4.219812     -5.719493     10.523675
  C      -4.990373     -5.800693      8.273752
  C      -6.421269     -5.688382      8.604543
  O      -7.325128     -5.874965      7.796409
  C      -6.926283     -5.284263      9.997373
  O      -7.151215     -6.073611     10.879310
  C      -7.279509     -3.772953     10.063832
  O      -7.056037     -3.025061      9.152765
  Cl     -7.975697     -3.279443     11.599464
  C      -4.651834     -5.841819      6.913585
  H      -1.615634     -1.388742      1.858965
  H      -2.106002      1.058789      1.729446
  H      -5.784526     -2.152914      2.692579
  H      -8.377030     -6.685914      3.768857
  H     -10.356417     -5.871874      5.006604
  H      -6.194560     -3.295811      4.814388
  H      -1.253966     -5.841034      7.143186
  H      -1.828635     -5.865564      9.573023
  H      -5.461548     -5.841943      6.183722
  N      -4.032756     -3.191750      5.509029
  N      -5.340746     -1.499092      5.327712
  H      -7.109097     -1.168433      5.333065
  H      -4.529509     -0.891404      5.544038
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.312842102780
  N      -3.424738     -3.336219      2.423418
  C      -2.901064     -4.007483      1.230260
  C      -2.478729     -5.409030      1.615015
  N      -3.491123     -6.003714      2.534436
  C      -4.749279     -6.357792      1.819394
  C      -5.909638     -6.416363      2.791862
  N      -5.921782     -5.219348      3.638635
  Mo     -4.078937     -4.373030      3.975757
  N      -3.057610     -5.655709      5.109325
  C      -2.162481     -6.626249      4.471829
  C      -2.919334     -7.162912      3.268899
  H      -1.920295     -7.444860      5.164677
  H      -1.211851     -6.156238      4.171287
  H      -3.750833     -7.789055      3.616817
  H      -2.283789     -7.762846      2.597971
  H      -6.838038     -6.481440      2.200419
  H      -5.864555     -7.327836      3.416818
  H      -4.941629     -5.572655      1.076587
  H      -4.623121     -7.312964      1.283831
  H      -2.034400     -3.462454      0.821986
  H      -3.671357     -4.010293      0.437986
  H      -1.528794     -5.368397      2.165475
  H      -2.339690     -6.052746      0.731408
  C      -3.672229     -1.947558      2.291942
  C      -2.638578     -1.032007      2.007434
  C      -2.895909      0.333975      1.942675
  C      -4.187540      0.786115      2.185854
  F      -4.420875      2.116658      2.154571
  C      -5.240793     -0.089818      2.486321
  C      -6.574694      0.371105      2.892875
  O      -7.434254     -0.355867      3.391192
  C      -6.996423      1.840589      2.712911
  O      -7.570769      2.235545      1.730953
  C      -6.696465      2.691617      3.972798
  O      -6.062043      2.243686      4.887633
  Cl     -7.317048      4.329200      3.896721
  C      -4.965500     -1.468976      2.492167
  C      -7.160000     -4.920918      4.234906
  C      -8.324656     -5.716345      4.263977
  C      -9.452115     -5.262432      4.961927
  C      -9.447853     -4.040892      5.619361
  F     -10.538281     -3.632382      6.282803
  C      -8.289775     -3.224272      5.604571
  C      -8.257064     -1.909355      6.199129
  O      -8.985457     -1.167847      6.741254
  C      -6.329139     -1.396421      6.185562
  O      -3.582828     -3.050027      6.590655
  C      -6.291039     -0.254176      7.160026
  O      -7.066657      0.650156      7.206736
  Cl     -4.847810     -0.347779      8.227934
  C      -7.188208     -3.704905      4.904516
  C      -3.321140     -5.812219      6.490096
  C      -2.296138     -5.861528      7.456057
  C      -2.605844     -5.857980      8.812470
  C      -3.939053     -5.787607      9.207119
  F      -4.216116     -5.717786     10.524435
  C      -4.987170     -5.802052      8.274883
  C      -6.417911     -5.692009      8.605930
  O      -7.322126     -5.884119      7.799433
  C      -6.923998     -5.288635      9.998672
  O      -7.142348     -6.078103     10.882290
  C      -7.285149     -3.779182     10.065392
  O      -7.075447     -3.030323      9.151812
  Cl     -7.996741     -3.293668     11.597307
  C      -4.648985     -5.844928      6.914433
  H      -1.620427     -1.393351      1.854870
  H      -2.106751      1.054310      1.727287
  H      -5.790354     -2.156527      2.681446
  H      -8.372811     -6.690184      3.777415
  H     -10.355120     -5.871645      5.008730
  H      -6.193722     -3.288879      4.809585
  H      -1.250965     -5.846607      7.143212
  H      -1.825009     -5.867097      9.573000
  H      -5.459301     -5.847581      6.185381
  N      -4.025339     -3.203801      5.488538
  N      -5.345131     -1.464317      5.306712
  H      -7.129017     -1.137021      5.320742
  H      -4.536036     -0.857549      5.525303
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.318258873220
  N      -3.426039     -3.337584      2.423411
  C      -2.902236     -4.010705      1.231269
  C      -2.478924     -5.411798      1.617036
  N      -3.490514     -6.005848      2.538261
  C      -4.748306     -6.362693      1.823491
  C      -5.908021     -6.421851      2.797159
  N      -5.920765     -5.223661      3.641631
  Mo     -4.079463     -4.377323      3.977225
  N      -3.056317     -5.658121      5.111432
  C      -2.160004     -6.627574      4.473269
  C      -2.916352     -7.165740      3.271218
  H      -1.915251     -7.445296      5.166415
  H      -1.210218     -6.155883      4.172331
  H      -3.746850     -7.793034      3.619558
  H      -2.281678     -7.764156      2.598080
  H      -6.836744     -6.488800      2.206188
  H      -5.861291     -7.332812      3.422827
  H      -4.942453     -5.578204      1.080435
  H      -4.620739     -7.318098      1.288596
  H      -2.036476     -3.465394      0.821244
  H      -3.672767     -4.016115      0.439003
  H      -1.528610     -5.370539      2.166882
  H      -2.340751     -6.057152      0.734472
  C      -3.674405     -1.950328      2.287266
  C      -2.640857     -1.034615      2.002254
  C      -2.895864      0.331994      1.938448
  C      -4.187016      0.784879      2.182015
  F      -4.418859      2.115905      2.154520
  C      -5.241982     -0.091168      2.479308
  C      -6.572552      0.373189      2.887711
  O      -7.439116     -0.351761      3.378931
  C      -6.987632      1.845337      2.724219
  O      -7.561805      2.245931      1.743649
  C      -6.692342      2.691817      3.986902
  O      -6.053297      2.249313      4.900741
  Cl     -7.319537      4.328095      3.910273
  C      -4.967769     -1.470681      2.484356
  C      -7.157204     -4.920509      4.236755
  C      -8.322459     -5.716246      4.267094
  C      -9.452341     -5.261378      4.959784
  C      -9.450336     -4.037024      5.611058
  F     -10.542387     -3.625491      6.269699
  C      -8.292523     -3.217765      5.592354
  C      -8.283965     -1.907137      6.188412
  O      -9.007402     -1.171949      6.740215
  C      -6.330477     -1.364614      6.165883
  O      -3.585245     -3.029637      6.573495
  C      -6.287194     -0.254953      7.173709
  O      -7.072154      0.642327      7.237643
  Cl     -4.847818     -0.366709      8.234037
  C      -7.186426     -3.700744      4.899309
  C      -3.317797     -5.814610      6.491352
  C      -2.292952     -5.865754      7.457822
  C      -2.602603     -5.860656      8.814284
  C      -3.935686     -5.788750      9.209179
  F      -4.212584     -5.717766     10.526614
  C      -4.983815     -5.803569      8.276996
  C      -6.414507     -5.696174      8.607883
  O      -7.318710     -5.889561      7.801322
  C      -6.921896     -5.293269     10.000208
  O      -7.140573     -6.083527     10.883101
  C      -7.293477     -3.786474     10.065692
  O      -7.073387     -3.032711      9.158899
  Cl     -7.993008     -3.302230     11.604137
  C      -4.645538     -5.847150      6.916429
  H      -1.622714     -1.396767      1.851012
  H      -2.105412      1.051322      1.724586
  H      -5.792915     -2.157988      2.672411
  H      -8.367786     -6.692116      3.784422
  H     -10.355044     -5.870939      5.007431
  H      -6.193031     -3.279914      4.805898
  H      -1.247722     -5.852746      7.145080
  H      -1.821682     -5.870153      9.574730
  H      -5.456180     -5.851648      6.187836
  N      -4.018682     -3.216603      5.469352
  N      -5.353331     -1.429416      5.287776
  H      -7.147845     -1.109215      5.310626
  H      -4.544604     -0.822659      5.509499
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.323410546253
  N      -3.425866     -3.337501      2.424320
  C      -2.903845     -4.012950      1.232176
  C      -2.480778     -5.414911      1.616987
  N      -3.491183     -6.008506      2.540038
  C      -4.750112     -6.365804      1.826974
  C      -5.908570     -6.424508      2.803417
  N      -5.919545     -5.225459      3.647066
  Mo     -4.077601     -4.381215      3.979985
  N      -3.052629     -5.662358      5.113588
  C      -2.157219     -6.631693      4.472761
  C      -2.915166     -7.169629      3.271101
  H      -1.910513     -7.449490      5.165211
  H      -1.207935     -6.159560      4.170727
  H      -3.745111     -7.797189      3.620359
  H      -2.282340     -7.767165      2.595434
  H      -6.838347     -6.491650      2.213998
  H      -5.860693     -7.335433      3.429054
  H      -4.945767     -5.581173      1.084470
  H      -4.623709     -7.321280      1.291895
  H      -2.038491     -3.468421      0.820007
  H      -3.675195     -4.019399      0.440597
  H      -1.529498     -5.374531      2.165279
  H      -2.344744     -6.060633      0.734336
  C      -3.673666     -1.951240      2.283368
  C      -2.639405     -1.036137      1.997736
  C      -2.891833      0.331172      1.933679
  C      -4.182772      0.785631      2.174984
  F      -4.412945      2.117173      2.148072
  C      -5.240094     -0.089619      2.468418
  C      -6.569333      0.377326      2.873645
  O      -7.443974     -0.346365      3.354413
  C      -6.978579      1.851024      2.722348
  O      -7.546587      2.259414      1.740770
  C      -6.691161      2.689318      3.991114
  O      -6.058479      2.243982      4.907837
  Cl     -7.329177      4.322766      3.922317
  C      -4.966721     -1.469331      2.475654
  C      -7.153726     -4.917651      4.242173
  C      -8.319385     -5.713945      4.273658
  C      -9.452255     -5.259688      4.961067
  C      -9.453764     -4.033212      5.606881
  F     -10.547676     -3.619592      6.260552
  C      -8.296244     -3.210868      5.585635
  C      -8.311550     -1.906380      6.183847
  O      -9.028258     -1.175986      6.745915
  C      -6.330482     -1.333339      6.152702
  O      -3.587202     -3.009779      6.558712
  C      -6.286838     -0.255091      7.194095
  O      -7.080762      0.634684      7.275288
  Cl     -4.852026     -0.381669      8.247286
  C      -7.184215     -3.694632      4.899743
  C      -3.311511     -5.818537      6.493136
  C      -2.286616     -5.872682      7.459662
  C      -2.595840     -5.866142      8.816390
  C      -3.928591     -5.791601      9.211848
  F      -4.205042     -5.719744     10.529552
  C      -4.977035     -5.805515      8.279878
  C      -6.407407     -5.699772      8.610755
  O      -7.312141     -5.894427      7.804790
  C      -6.916478     -5.298047     10.002552
  O      -7.129675     -6.088206     10.886964
  C      -7.296117     -3.793301     10.066968
  O      -7.094006     -3.041309      9.154527
  Cl     -8.018717     -3.316380     11.597491
  C      -4.638925     -5.849650      6.919333
  H      -1.621387     -1.399598      1.848496
  H      -2.099749      1.049109      1.721331
  H      -5.792654     -2.156015      2.661956
  H      -8.361366     -6.691361      3.793872
  H     -10.354166     -5.870411      5.008618
  H      -6.191256     -3.268912      4.807492
  H      -1.241423     -5.862418      7.146669
  H      -1.814694     -5.876947      9.576592
  H      -5.449855     -5.854870      6.191105
  N      -4.009977     -3.229360      5.454945
  N      -5.361279     -1.393720      5.276908
  H      -7.163424     -1.083243      5.310575
  H      -4.551918     -0.787795      5.501951
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.328447600062
  N      -3.424512     -3.336191      2.425582
  C      -2.904798     -4.014407      1.233157
  C      -2.482817     -5.418123      1.615894
  N      -3.492042     -6.011683      2.540027
  C      -4.752637     -6.367722      1.829225
  C      -5.909948     -6.425103      2.808853
  N      -5.918272     -5.225368      3.652733
  Mo     -4.074316     -4.384506      3.983184
  N      -3.048267     -5.667616      5.116249
  C      -2.155031     -6.637538      4.472024
  C      -2.915036     -7.174009      3.269738
  H      -1.907528     -7.456278      5.163170
  H      -1.205700     -6.165994      4.169106
  H      -3.744945     -7.801220      3.619764
  H      -2.283923     -7.771286      2.592202
  H      -6.840866     -6.491277      2.221099
  H      -5.861578     -7.336291      3.434014
  H      -4.949149     -5.582471      1.087597
  H      -4.629251     -7.323320      1.293607
  H      -2.039192     -3.471431      0.819200
  H      -3.676820     -4.020867      0.442135
  H      -1.530428     -5.379540      2.162465
  H      -2.349125     -6.063053      0.732252
  C      -3.670729     -1.950671      2.279394
  C      -2.634860     -1.036915      1.993729
  C      -2.884785      0.331102      1.928592
  C      -4.175831      0.787740      2.165608
  F      -4.403902      2.119980      2.138370
  C      -5.235920     -0.086005      2.454376
  C      -6.566050      0.381400      2.853236
  O      -7.446962     -0.342547      3.323201
  C      -6.971002      1.856001      2.712116
  O      -7.532468      2.275079      1.730975
  C      -6.692007      2.680235      3.991097
  O      -6.060846      2.226898      4.904986
  Cl     -7.328067      4.315500      3.935011
  C      -4.963115     -1.465542      2.465560
  C      -7.150154     -4.913353      4.247558
  C      -8.315495     -5.711272      4.279285
  C      -9.452888     -5.259632      4.959999
  C      -9.460693     -4.031206      5.600213
  F     -10.557583     -3.616608      6.247442
  C      -8.304049     -3.204658      5.578635
  C      -8.344113     -1.907182      6.178851
  O      -9.053027     -1.179508      6.749759
  C      -6.334629     -1.301744      6.142266
  O      -3.594074     -2.986626      6.546470
  C      -6.298233     -0.252950      7.216522
  O      -7.103289      0.626264      7.315136
  Cl     -4.870449     -0.390306      8.266902
  C      -7.183623     -3.687296      4.901663
  C      -3.304989     -5.822688      6.495604
  C      -2.280385     -5.880111      7.462391
  C      -2.589384     -5.872646      8.819422
  C      -3.921739     -5.795564      9.215267
  F      -4.198012     -5.723592     10.533276
  C      -4.970417     -5.807565      8.283357
  C      -6.400393     -5.703541      8.614416
  O      -7.305808     -5.898542      7.808881
  C      -6.911067     -5.305542     10.006375
  O      -7.122328     -6.097484     10.889771
  C      -7.301415     -3.803615     10.070971
  O      -7.091342     -3.046933      9.164295
  Cl     -8.011759     -3.328327     11.607854
  C      -4.632198     -5.851509      6.922877
  H      -1.616971     -1.402008      1.847452
  H      -2.090794      1.047523      1.718365
  H      -5.790136     -2.151387      2.649974
  H      -8.352490     -6.690008      3.801834
  H     -10.353083     -5.872991      5.005939
  H      -6.191267     -3.255594      4.811146
  H      -1.235172     -5.872964      7.149340
  H      -1.808183     -5.885379      9.579533
  H      -5.443080     -5.856865      6.194621
  N      -4.002948     -3.239082      5.444994
  N      -5.372541     -1.356279      5.271403
  H      -7.179874     -1.060197      5.315863
  H      -4.562416     -0.751343      5.500597
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.333407173933
  N      -3.421889     -3.334780      2.426612
  C      -2.906376     -4.016170      1.233330
  C      -2.486688     -5.422142      1.612968
  N      -3.494162     -6.015571      2.538379
  C      -4.757414     -6.368661      1.831716
  C      -5.912543     -6.423739      2.815726
  N      -5.916766     -5.223475      3.660369
  Mo     -4.069012     -4.387696      3.986314
  N      -3.041701     -5.673964      5.118094
  C      -2.152830     -6.645164      4.469201
  C      -2.916636     -7.178951      3.266781
  H      -1.905062     -7.465678      5.158262
  H      -1.203208     -6.175391      4.164376
  H      -3.746735     -7.804977      3.618494
  H      -2.287887     -7.776823      2.587485
  H      -6.845128     -6.488031      2.230474
  H      -5.863674     -7.335280      3.440219
  H      -4.954840     -5.582527      1.091247
  H      -4.639260     -7.324576      1.295388
  H      -2.040067     -3.475889      0.817066
  H      -3.679752     -4.021367      0.443528
  H      -1.532681     -5.386351      2.157001
  H      -2.356324     -6.065353      0.727478
  C      -3.665137     -1.949790      2.275034
  C      -2.627291     -1.038105      1.988347
  C      -2.874875      0.330464      1.921053
  C      -4.165776      0.789894      2.153957
  F      -4.391379      2.122918      2.125518
  C      -5.228289     -0.081562      2.439970
  C      -6.560122      0.385119      2.833172
  O      -7.444237     -0.340148      3.294488
  C      -6.963165      1.860336      2.698367
  O      -7.518367      2.290895      1.718806
  C      -6.689471      2.669466      3.988174
  O      -6.063525      2.202581      4.899167
  Cl     -7.327827      4.304317      3.953625
  C      -4.956336     -1.460779      2.456115
  C      -7.145630     -4.907708      4.255489
  C      -8.309794     -5.708503      4.287691
  C      -9.452414     -5.261211      4.961154
  C      -9.468410     -4.030845      5.595440
  F     -10.568849     -3.616078      6.235607
  C      -8.313573     -3.198973      5.574538
  C      -8.378811     -1.908260      6.176888
  O      -9.079038     -1.181663      6.755795
  C      -6.340787     -1.269753      6.136078
  O      -3.601350     -2.960824      6.536856
  C      -6.316803     -0.249035      7.241512
  O      -7.132027      0.619134      7.356625
  Cl     -4.894324     -0.395279      8.289567
  C      -7.183192     -3.678876      4.907244
  C      -3.295724     -5.826963      6.497596
  C      -2.271160     -5.887976      7.464192
  C      -2.579582     -5.879221      8.821675
  C      -3.911380     -5.798852      9.218278
  F      -4.187032     -5.726578     10.536625
  C      -4.960644     -5.808418      8.286670
  C      -6.390171     -5.705848      8.617858
  O      -7.296213     -5.900173      7.812395
  C      -6.903177     -5.311282     10.009586
  O      -7.109355     -6.103870     10.893655
  C      -7.304015     -3.812034     10.073098
  O      -7.107891     -3.056588      9.162122
  Cl     -8.031883     -3.343313     11.603657
  C      -4.622640     -5.852397      6.926266
  H      -1.609733     -1.405123      1.844516
  H      -2.079093      1.045231      1.711946
  H      -5.784411     -2.145465      2.640411
  H      -8.340730     -6.688536      3.812525
  H     -10.349948     -5.878613      5.004993
  H      -6.192027     -3.239672      4.818296
  H      -1.226022     -5.884611      7.150763
  H      -1.798146     -5.894214      9.581498
  H      -5.433413     -5.857471      6.197908
  N      -3.995664     -3.245014      5.439407
  N      -5.384195     -1.317435      5.271129
  H      -7.196234     -1.039810      5.328161
  H      -4.573302     -0.714278      5.504035
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.338257131161
  N      -3.418278     -3.333446      2.428341
  C      -2.907311     -4.017529      1.234085
  C      -2.491071     -5.425857      1.610079
  N      -3.497055     -6.019279      2.536196
  C      -4.763161     -6.367994      1.834189
  C      -5.915667     -6.420344      2.822391
  N      -5.915312     -5.220133      3.668277
  Mo     -4.062856     -4.391030      3.989224
  N      -3.035083     -5.681212      5.119257
  C      -2.152042     -6.654190      4.465519
  C      -2.919993     -7.183949      3.263212
  H      -1.904952     -7.477281      5.151918
  H      -1.201618     -6.187190      4.158769
  H      -3.750728     -7.808246      3.616490
  H      -2.293758     -7.782960      2.582459
  H      -6.849879     -6.482055      2.239525
  H      -5.866685     -7.332473      3.445919
  H      -4.961070     -5.580671      1.095067
  H      -4.651405     -7.324247      1.296913
  H      -2.039739     -3.480566      0.815916
  H      -3.681952     -4.020236      0.445392
  H      -1.535500     -5.393734      2.151704
  H      -2.364093     -6.066571      0.722150
  C      -3.657869     -1.948681      2.271819
  C      -2.617697     -1.039182      1.985438
  C      -2.863026      0.329802      1.916164
  C      -4.154118      0.791984      2.142592
  F      -4.377450      2.125698      2.111569
  C      -5.219638     -0.076968      2.423244
  C      -6.555416      0.389539      2.804671
  O      -7.445277     -0.336867      3.251308
  C      -6.953890      1.866948      2.675798
  O      -7.495643      2.312736      1.696026
  C      -6.693458      2.657147      3.981074
  O      -6.078901      2.173058      4.891366
  Cl     -7.324951      4.294207      3.966317
  C      -4.948580     -1.456101      2.446029
  C      -7.141108     -4.901154      4.263658
  C      -8.303482     -5.705903      4.295774
  C      -9.451800     -5.264005      4.961450
  C      -9.476949     -4.031716      5.589940
  F     -10.581441     -3.617397      6.222731
  C      -8.324517     -3.194287      5.571144
  C      -8.415114     -1.910056      6.176697
  O      -9.106814     -1.183716      6.762235
  C      -6.348060     -1.238723      6.135196
  O      -3.610307     -2.935113      6.530236
  C      -6.338639     -0.245741      7.268846
  O      -7.163899      0.610387      7.400097
  Cl     -4.919780     -0.401647      8.316024
  C      -7.183767     -3.670231      4.914068
  C      -3.286253     -5.831352      6.499011
  C      -2.261629     -5.895673      7.465324
  C      -2.569349     -5.885410      8.823263
  C      -3.900538     -5.801714      9.220829
  F      -4.175397     -5.729210     10.539473
  C      -4.950506     -5.808652      8.289707
  C      -6.379589     -5.707793      8.621297
  O      -7.286194     -5.902158      7.816048
  C      -6.895032     -5.318366     10.013300
  O      -7.095671     -6.112597     10.897217
  C      -7.309603     -3.822681     10.076556
  O      -7.116483     -3.064652      9.166926
  Cl     -8.035484     -3.358503     11.609178
  C      -4.612935     -5.852713      6.929247
  H      -1.600266     -1.407974      1.845297
  H      -2.065270      1.043129      1.709553
  H      -5.777883     -2.139680      2.628990
  H      -8.327666     -6.687126      3.822767
  H     -10.346144     -5.886211      5.002678
  H      -6.194856     -3.221992      4.827037
  H      -1.216598     -5.896318      7.151441
  H      -1.787569     -5.902661      9.582692
  H      -5.423600     -5.857394      6.200832
  N      -3.989940     -3.248741      5.436407
  N      -5.394519     -1.278659      5.276387
  H      -7.212466     -1.022580      5.346505
  H      -4.582983     -0.678494      5.513581
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.343020036747
  N      -3.414744     -3.333783      2.428783
  C      -2.908748     -4.020417      1.233568
  C      -2.495868     -5.430551      1.606581
  N      -3.500165     -6.023635      2.533895
  C      -4.769130     -6.368394      1.837166
  C      -5.918429     -6.417737      2.829457
  N      -5.913805     -5.217327      3.675797
  Mo     -4.056652     -4.394813      3.990501
  N      -3.028146     -5.687634      5.119008
  C      -2.151256     -6.662765      4.461224
  C      -2.923428     -7.189110      3.260017
  H      -1.904752     -7.488153      5.145281
  H      -1.200002     -6.198831      4.152092
  H      -3.754706     -7.811545      3.615309
  H      -2.299789     -7.789766      2.578163
  H      -6.854226     -6.477587      2.248967
  H      -5.869022     -7.330091      3.452592
  H      -4.967773     -5.580411      1.098860
  H      -4.663754     -7.325279      1.299501
  H      -2.039984     -3.486994      0.813087
  H      -3.684919     -4.020495      0.446217
  H      -1.538703     -5.401832      2.145686
  H      -2.372236     -6.069102      0.716475
  C      -3.650768     -1.949167      2.268030
  C      -2.609018     -1.041616      1.980851
  C      -2.852539      0.327642      1.910121
  C      -4.143256      0.792099      2.133918
  F      -4.364292      2.126532      2.103417
  C      -5.210524     -0.074852      2.412413
  C      -6.548242      0.391466      2.789179
  O      -7.440096     -0.335716      3.228232
  C      -6.943330      1.871369      2.666816
  O      -7.478543      2.329573      1.689728
  C      -6.687521      2.647860      3.982769
  O      -6.077814      2.151568      4.890196
  Cl     -7.313484      4.286175      3.984833
  C      -4.940869     -1.453961      2.439105
  C      -7.136899     -4.895841      4.271189
  C      -8.296573     -5.706055      4.303546
  C      -9.450924     -5.270098      4.960964
  C      -9.486177     -4.035305      5.582680
  F     -10.595343     -3.622007      6.207598
  C      -8.337071     -3.191674      5.565694
  C      -8.453893     -1.913444      6.173708
  O      -9.138082     -1.187097      6.764175
  C      -6.357433     -1.208722      6.132748
  O      -3.620304     -2.908912      6.521446
  C      -6.362317     -0.242152      7.290239
  O      -7.197342      0.601799      7.435455
  Cl     -4.944900     -0.406181      8.336587
  C      -7.185981     -3.662953      4.919453
  C      -3.275953     -5.833750      6.499197
  C      -2.250993     -5.899841      7.465055
  C      -2.557819     -5.886782      8.823420
  C      -3.888407     -5.799833      9.222168
  F      -4.162134     -5.725749     10.540999
  C      -4.939203     -5.805573      8.291718
  C      -6.368012     -5.706724      8.623380
  O      -7.274703     -5.902014      7.818063
  C      -6.886510     -5.320529     10.014916
  O      -7.080013     -6.114994     10.900222
  C      -7.317176     -3.829022     10.075364
  O      -7.135388     -3.071044      9.163197
  Cl     -8.051269     -3.370766     11.605662
  C      -4.602327     -5.851089      6.931158
  H      -1.591868     -1.411916      1.842541
  H      -2.053421      1.039865      1.704791
  H      -5.770639     -2.136545      2.623613
  H      -8.313113     -6.688890      3.833716
  H     -10.341456     -5.897881      5.000132
  H      -6.200643     -3.203805      4.834060
  H      -1.206133     -5.904293      7.150557
  H      -1.775519     -5.905093      9.582298
  H      -5.413051     -5.856363      6.202917
  N      -3.986320     -3.250688      5.430858
  N      -5.405061     -1.240889      5.279398
  H      -7.231302     -1.009165      5.363037
  H      -4.593014     -0.644050      5.520289
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.347726084837
  N      -3.410563     -3.334440      2.430404
  C      -2.909381     -4.022796      1.233935
  C      -2.500594     -5.434890      1.603534
  N      -3.503784     -6.027457      2.531717
  C      -4.775758     -6.367439      1.840007
  C      -5.921794     -6.413718      2.836141
  N      -5.912639     -5.213495      3.683357
  Mo     -4.050581     -4.398693      3.991764
  N      -3.021971     -5.694360      5.117978
  C      -2.151534     -6.672003      4.456380
  C      -2.928000     -7.194376      3.256414
  H      -1.906030     -7.499882      5.137991
  H      -1.199145     -6.211573      4.145110
  H      -3.760159     -7.814723      3.613318
  H      -2.307296     -7.796802      2.573271
  H      -6.859080     -6.471357      2.257816
  H      -5.872402     -7.326550      3.458601
  H      -4.974650     -5.578516      1.102674
  H      -4.676957     -7.324747      1.301600
  H      -2.039165     -3.493015      0.811586
  H      -3.686939     -4.019258      0.447819
  H      -1.542034     -5.410281      2.140447
  H      -2.380288     -6.071092      0.711143
  C      -3.642812     -1.949568      2.266435
  C      -2.599233     -1.043894      1.980228
  C      -2.840496      0.325710      1.908767
  C      -4.131256      0.792270      2.127450
  F      -4.350214      2.127263      2.095900
  C      -5.201114     -0.072903      2.400236
  C      -6.542062      0.394582      2.765731
  O      -7.440724     -0.332875      3.188369
  C      -6.930743      1.877761      2.650231
  O      -7.450907      2.349274      1.671736
  C      -6.691403      2.640453      3.978987
  O      -6.098214      2.132181      4.891035
  Cl     -7.314532      4.279027      3.991213
  C      -4.933072     -1.452279      2.432056
  C      -7.133300     -4.889701      4.279002
  C      -8.290324     -5.705455      4.311273
  C      -9.450343     -5.275201      4.960826
  C      -9.495022     -4.038159      5.576502
  F     -10.608831     -3.626434      6.194055
  C      -8.349072     -3.188904      5.561854
  C      -8.490893     -1.917371      6.173769
  O      -9.167980     -1.191272      6.769127
  C      -6.363852     -1.180623      6.135196
  O      -3.629276     -2.887114      6.512972
  C      -6.380101     -0.240504      7.314055
  O      -7.223452      0.592304      7.473181
  Cl     -4.962427     -0.413790      8.358628
  C      -7.188691     -3.655511      4.925713
  C      -3.266141     -5.836695      6.498749
  C      -2.240531     -5.904392      7.463858
  C      -2.546062     -5.888356      8.822664
  C      -3.875935     -5.798122      9.223047
  F      -4.148016     -5.722305     10.542109
  C      -4.927782     -5.802904      8.293602
  C      -6.356335     -5.706086      8.625588
  O      -7.263115     -5.903075      7.820433
  C      -6.877558     -5.323156     10.016780
  O      -7.062772     -6.117927     10.903606
  C      -7.326300     -3.836569     10.074608
  O      -7.154224     -3.077348      9.161548
  Cl     -8.062343     -3.384291     11.605722
  C      -4.592064     -5.850095      6.932784
  H      -1.582203     -1.415719      1.845105
  H      -2.039639      1.036867      1.706408
  H      -5.763730     -2.133873      2.615689
  H      -8.299636     -6.689759      3.844551
  H     -10.337245     -5.908220      4.998054
  H      -6.207862     -3.184737      4.842147
  H      -1.195946     -5.912574      7.148457
  H      -1.762966     -5.907544      9.580716
  H      -5.403196     -5.855994      6.205116
  N      -3.983503     -3.253270      5.425017
  N      -5.412134     -1.204698      5.286510
  H      -7.248009     -0.997779      5.384245
  H      -4.598882     -0.612529      5.531400
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.352389329079
  N      -3.406950     -3.336484      2.430992
  C      -2.910309     -4.026217      1.233166
  C      -2.505009     -5.440026      1.599807
  N      -3.507032     -6.031940      2.529175
  C      -4.781909     -6.367873      1.842396
  C      -5.924759     -6.411135      2.842216
  N      -5.911773     -5.210696      3.689818
  Mo     -4.045341     -4.402860      3.991625
  N      -3.016351     -5.700046      5.115832
  C      -2.151645     -6.680451      4.451484
  C      -2.931899     -7.199942      3.252904
  H      -1.906995     -7.510175      5.131339
  H      -1.198172     -6.223384      4.138195
  H      -3.764803     -7.818376      3.611423
  H      -2.313939     -7.804252      2.568782
  H      -6.863384     -6.467347      2.265890
  H      -5.875170     -7.324158      3.464420
  H      -4.981130     -5.578448      1.105577
  H      -4.689099     -7.325716      1.303649
  H      -2.038878     -3.499729      0.808943
  H      -3.689263     -4.019207      0.448319
  H      -1.545148     -5.419022      2.134612
  H      -2.387716     -6.074332      0.705539
  C      -3.635848     -1.951204      2.264798
  C      -2.590749     -1.047322      1.979315
  C      -2.829723      0.322708      1.907989
  C      -4.120158      0.791160      2.124612
  F      -4.336689      2.126791      2.095211
  C      -5.191859     -0.072666      2.393691
  C      -6.534307      0.395444      2.753763
  O      -7.436646     -0.332558      3.166016
  C      -6.918295      1.881196      2.646684
  O      -7.430722      2.362462      1.668994
  C      -6.688240      2.634772      3.983566
  O      -6.100591      2.121774      4.896611
  Cl     -7.305529      4.275228      3.999691
  C      -4.925896     -1.452254      2.427767
  C      -7.130569     -4.885252      4.285436
  C      -8.284348     -5.707385      4.317801
  C      -9.450205     -5.283037      4.959260
  C      -9.505055     -4.043490      5.568318
  F     -10.624055     -3.634302      6.178059
  C      -8.362774     -3.188015      5.555786
  C      -8.529376     -1.923260      6.170706
  O      -9.200403     -1.197124      6.769770
  C      -6.371499     -1.153810      6.135379
  O      -3.639895     -2.866213      6.501273
  C      -6.398010     -0.238006      7.332494
  O      -7.250043      0.583175      7.504479
  Cl     -4.979808     -0.417747      8.375613
  C      -7.193329     -3.649712      4.929912
  C      -3.256630     -5.838021      6.497371
  C      -2.230071     -5.905714      7.461522
  C      -2.534006     -5.885657      8.820769
  C      -3.863119     -5.792451      9.223039
  F      -4.133183     -5.713589     10.542297
  C      -4.916168     -5.797838      8.294831
  C      -6.344498     -5.703037      8.627117
  O      -7.251301     -5.902910      7.822376
  C      -6.868285     -5.321087     10.017315
  O      -7.043975     -6.114647     10.907199
  C      -7.336223     -3.839919     10.070338
  O      -7.177200     -3.081208      9.154534
  Cl     -8.076848     -3.393049     11.601012
  C      -4.581918     -5.848019      6.933721
  H      -1.574045     -1.420745      1.846019
  H      -2.027361      1.032873      1.708056
  H      -5.757163     -2.132780      2.612155
  H      -8.285860     -6.693439      3.854962
  H     -10.333136     -5.921663      4.994998
  H      -6.218304     -3.165816      4.848195
  H      -1.185843     -5.917125      7.144987
  H      -1.749902     -5.904457      9.577804
  H      -5.393755     -5.855534      6.206957
  N      -3.983302     -3.254925      5.416247
  N      -5.419963     -1.169883      5.290990
  H      -7.266570     -0.989876      5.402726
  H      -4.605294     -0.582370      5.539413
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.356999920358
  N      -3.402793     -3.338735      2.432541
  C      -2.910438     -4.029100      1.232978
  C      -2.509087     -5.445025      1.596139
  N      -3.510463     -6.036189      2.526332
  C      -4.788366     -6.367353      1.843965
  C      -5.928370     -6.407682      2.847290
  N      -5.911434     -5.207299      3.695845
  Mo     -4.040631     -4.407085      3.991499
  N      -3.011783     -5.706064      5.113094
  C      -2.152675     -6.689599      4.446280
  C      -2.936593     -7.205875      3.248682
  H      -1.909360     -7.521094      5.124586
  H      -1.197886     -6.236158      4.131406
  H      -3.770556     -7.822239      3.608347
  H      -2.321596     -7.812035      2.563409
  H      -6.868236     -6.462064      2.272772
  H      -5.879009     -7.321161      3.468870
  H      -4.987364     -5.577081      1.107897
  H      -4.701551     -7.325446      1.304478
  H      -2.037654     -3.505718      0.807470
  H      -3.690604     -4.017921      0.449294
  H      -1.548116     -5.428115      2.129144
  H      -2.394757     -6.077328      0.699970
  C      -3.628195     -1.952733      2.265332
  C      -2.581047     -1.050756      1.982183
  C      -2.817142      0.319836      1.911235
  C      -4.107588      0.790333      2.123569
  F      -4.321656      2.126489      2.094868
  C      -5.181847     -0.072068      2.386574
  C      -6.526486      0.397452      2.736615
  O      -7.435390     -0.330692      3.133257
  C      -6.905029      1.885184      2.637009
  O      -7.403787      2.375098      1.656407
  C      -6.692066      2.631007      3.981694
  O      -6.122725      2.112474      4.903035
  Cl     -7.314024      4.270025      3.998552
  C      -4.918187     -1.451982      2.423788
  C      -7.128577     -4.880343      4.291703
  C      -8.279392     -5.708346      4.323813
  C      -9.450664     -5.289502      4.957633
  C      -9.515043     -4.047942      5.560979
  F     -10.639080     -3.641874      6.163307
  C      -8.375998     -3.186763      5.551169
  C      -8.565062     -1.929522      6.169979
  O      -9.230304     -1.203318      6.772857
  C      -6.375673     -1.128466      6.139496
  O      -3.649707     -2.849535      6.489631
  C      -6.410265     -0.236381      7.353787
  O      -7.269936      0.573974      7.538795
  Cl     -4.991429     -0.422397      8.394814
  C      -7.198437     -3.643857      4.934614
  C      -3.248016     -5.840117      6.495534
  C      -2.220162     -5.907614      7.458371
  C      -2.522005     -5.883434      8.818129
  C      -3.850204     -5.787239      9.222740
  F      -4.117677     -5.705071     10.542280
  C      -4.904753     -5.793457      8.296128
  C      -6.332776     -5.700241      8.629093
  O      -7.239880     -5.903358      7.825178
  C      -6.858338     -5.318770     10.018372
  O      -7.023897     -6.110851     10.911581
  C      -7.346167     -3.843567     10.066456
  O      -7.199235     -3.085005      9.148656
  Cl     -8.087370     -3.401405     11.598596
  C      -4.572448     -5.846910      6.934602
  H      -1.564649     -1.426085      1.851799
  H      -2.012811      1.028780      1.714919
  H      -5.750716     -2.131151      2.606957
  H      -8.273654     -6.695957      3.864608
  H     -10.329970     -5.933196      4.991843
  H      -6.230009     -3.146331      4.855169
  H      -1.176412     -5.922103      7.140333
  H      -1.736612     -5.901660      9.573855
  H      -5.385382     -5.856001      6.209152
  N      -3.983816     -3.257309      5.407501
  N      -5.424471     -1.136324      5.299077
  H      -7.282054     -0.983546      5.424843
  H      -4.607675     -0.554458      5.551295
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.361532458905
  N      -3.399493     -3.341640      2.433288
  C      -2.911012     -4.032286      1.231907
  C      -2.512905     -5.450277      1.591780
  N      -3.513464     -6.040924      2.522890
  C      -4.794219     -6.367931      1.844652
  C      -5.931722     -6.405751      2.851297
  N      -5.911624     -5.205244      3.700722
  Mo     -4.037065     -4.411562      3.990458
  N      -3.007958     -5.711486      5.109739
  C      -2.153636     -6.698171      4.441165
  C      -2.940589     -7.211972      3.244190
  H      -1.911677     -7.530867      5.118568
  H      -1.197619     -6.248071      4.124996
  H      -3.775446     -7.826550      3.604868
  H      -2.328196     -7.819801      2.557985
  H      -6.872699     -6.458831      2.278465
  H      -5.882285     -7.319585      3.472336
  H      -4.993082     -5.576992      1.109187
  H      -4.712760     -7.326239      1.304565
  H      -2.037165     -3.511402      0.805359
  H      -3.692311     -4.017361      0.449361
  H      -1.550900     -5.436844      2.123057
  H      -2.401207     -6.080833      0.693977
  C      -3.621868     -1.954880      2.266105
  C      -2.572461     -1.054827      1.985788
  C      -2.805457      0.316423      1.916012
  C      -4.095732      0.789109      2.125282
  F      -4.306934      2.125865      2.099069
  C      -5.172509     -0.071789      2.382547
  C      -6.518613      0.398886      2.725119
  O      -7.432942     -0.329526      3.108442
  C      -6.892468      1.887804      2.634501
  O      -7.382160      2.385006      1.652658
  C      -6.693878      2.625459      3.985765
  O      -6.130148      2.105668      4.909583
  Cl     -7.308211      4.268257      3.999333
  C      -4.911386     -1.452022      2.421067
  C      -7.127426     -4.877470      4.296872
  C      -8.274953     -5.711529      4.328830
  C      -9.451631     -5.298431      4.955132
  C      -9.526070     -4.055028      5.552778
  F     -10.655260     -3.652821      6.147613
  C      -8.390521     -3.187706      5.545730
  C      -8.600439     -1.937974      6.167664
  O      -9.260649     -1.211250      6.773400
  C      -6.380167     -1.104122      6.142890
  O      -3.661215     -2.833474      6.476312
  C      -6.422838     -0.233617      7.372796
  O      -7.291004      0.564789      7.570256
  Cl     -5.004014     -0.422836      8.412196
  C      -7.205135     -3.639987      4.938100
  C      -3.239999     -5.841276      6.493171
  C      -2.210546     -5.907167      7.454438
  C      -2.509968     -5.878130      8.814752
  C      -3.837209     -5.779343      9.221906
  F      -4.101767     -5.692817     10.541722
  C      -4.893478     -5.787674      8.297149
  C      -6.321119     -5.695754      8.631013
  O      -7.228754     -5.902775      7.828393
  C      -6.847946     -5.312831     10.018977
  O      -7.002308     -6.101950     10.916899
  C      -7.355266     -3.843762     10.060404
  O      -7.222951     -3.087516      9.138612
  Cl     -8.099299     -3.404959     11.592636
  C      -4.563401     -5.845438      6.935209
  H      -1.556519     -1.432269      1.857862
  H      -1.999052      1.024034      1.723477
  H      -5.745375     -2.129598      2.603212
  H      -8.261621     -6.700752      3.873517
  H     -10.327126     -5.947381      4.987997
  H      -6.244351     -3.127514      4.861132
  H      -1.167363     -5.924188      7.134632
  H      -1.723112     -5.894715      9.569006
  H      -5.377674     -5.856879      6.211330
  N      -3.986370     -3.259071      5.397591
  N      -5.429315     -1.103639      5.306435
  H      -7.297742     -0.980203      5.445711
  H      -4.610467     -0.527133      5.562211
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.365960253645
  N      -3.396399     -3.344709      2.434146
  C      -2.911681     -4.035265      1.230825
  C      -2.516822     -5.455430      1.587214
  N      -3.516621     -6.045737      2.519039
  C      -4.800098     -6.368512      1.844579
  C      -5.935380     -6.404324      2.854287
  N      -5.912522     -5.203922      3.704904
  Mo     -4.034516     -4.416338      3.989196
  N      -3.005030     -5.717205      5.106085
  C      -2.155199     -6.706952      4.435907
  C      -2.944872     -7.218192      3.239206
  H      -1.914865     -7.540693      5.112650
  H      -1.197942     -6.260097      4.118712
  H      -3.780619     -7.831098      3.600682
  H      -2.334912     -7.827453      2.552056
  H      -6.877378     -6.456098      2.283028
  H      -5.885766     -7.318671      3.474513
  H      -4.998727     -5.576710      1.109918
  H      -4.723703     -7.326843      1.303673
  H      -2.036786     -3.516584      0.803645
  H      -3.694004     -4.016548      0.449353
  H      -1.553868     -5.445385      2.116885
  H      -2.407659     -6.084192      0.687792
  C      -3.615516     -1.957133      2.267891
  C      -2.563124     -1.059398      1.991255
  C      -2.792168      0.312552      1.922281
  C      -4.082064      0.788221      2.127505
  F      -4.289650      2.125653      2.103164
  C      -5.161906     -0.070352      2.378957
  C      -6.508995      0.402896      2.713500
  O      -7.429308     -0.324364      3.084327
  C      -6.878178      1.892606      2.629255
  O      -7.356661      2.395661      1.644503
  C      -6.692077      2.624542      3.984883
  O      -6.146007      2.099581      4.916092
  Cl     -7.314136      4.265566      3.999409
  C      -4.904142     -1.451145      2.418874
  C      -7.127023     -4.875845      4.301622
  C      -8.271249     -5.715716      4.333253
  C      -9.453163     -5.308538      4.952357
  C      -9.537686     -4.063715      5.544881
  F     -10.671832     -3.665668      6.132507
  C      -8.405629     -3.190330      5.540998
  C      -8.634124     -1.948077      6.166080
  O      -9.289656     -1.220504      6.774179
  C      -6.383911     -1.080742      6.147993
  O      -3.673639     -2.818807      6.463275
  C      -6.434973     -0.230661      7.392565
  O      -7.311933      0.555155      7.601836
  Cl     -5.016394     -0.421483      8.430454
  C      -7.212825     -3.637618      4.941634
  C      -3.232767     -5.842841      6.490526
  C      -2.201427     -5.906536      7.449927
  C      -2.498045     -5.872406      8.810853
  C      -3.824235     -5.771232      9.220837
  F      -4.085460     -5.679882     10.540953
  C      -4.882525     -5.782193      8.298271
  C      -6.309679     -5.691069      8.633440
  O      -7.218134     -5.902358      7.832567
  C      -6.837073     -5.306013     10.020183
  O      -6.980316     -6.091644     10.923087
  C      -7.363650     -3.843354     10.054386
  O      -7.243193     -3.089413      9.129228
  Cl     -8.106099     -3.405522     11.588130
  C      -4.555018     -5.844701      6.935858
  H      -1.547835     -1.439563      1.866171
  H      -1.983163      1.018255      1.733728
  H      -5.740312     -2.126474      2.599416
  H      -8.250330     -6.706389      3.881607
  H     -10.324863     -5.962677      4.983731
  H      -6.260476     -3.109186      4.867586
  H      -1.158906     -5.925784      7.128067
  H      -1.709540     -5.886896      9.563437
  H      -5.370851     -5.858708      6.213799
  N      -3.990083     -3.260924      5.388231
  N      -5.433264     -1.071638      5.315479
  H      -7.312149     -0.979108      5.467872
  H      -4.612486     -0.500475      5.574853
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.370256793864
  N      -3.394139     -3.347845      2.434731
  C      -2.912949     -4.037965      1.229500
  C      -2.520920     -5.460125      1.582402
  N      -3.519755     -6.050525      2.514876
  C      -4.805724     -6.369439      1.843992
  C      -5.938899     -6.403993      2.856531
  N      -5.913890     -5.203916      3.708520
  Mo     -4.032977     -4.421492      3.987635
  N      -3.002620     -5.723057      5.102200
  C      -2.156892     -6.715466      4.430487
  C      -2.948882     -7.224189      3.233883
  H      -1.918222     -7.550163      5.106675
  H      -1.198493     -6.271537      4.112445
  H      -3.785325     -7.835774      3.596004
  H      -2.340965     -7.834496      2.545812
  H      -6.881866     -6.454728      2.286797
  H      -5.888703     -7.318968      3.475746
  H      -5.004349     -5.576685      1.110304
  H      -4.733912     -7.327651      1.302118
  H      -2.037182     -3.521043      0.801913
  H      -3.696235     -4.015807      0.449067
  H      -1.557031     -5.453054      2.110475
  H      -2.414114     -6.087041      0.681367
  C      -3.610202     -1.959471      2.270177
  C      -2.554424     -1.064096      1.998230
  C      -2.779224      0.308574      1.930815
  C      -4.068705      0.787478      2.131501
  F      -4.272399      2.125643      2.109033
  C      -5.152065     -0.068484      2.375764
  C      -6.500391      0.407755      2.701085
  O      -7.427627     -0.318178      3.056777
  C      -6.864096      1.898625      2.624371
  O      -7.331807      2.408887      1.637885
  C      -6.694692      2.620686      3.986987
  O      -6.155262      2.092389      4.920036
  Cl     -7.305912      4.266762      3.999990
  C      -4.897885     -1.449963      2.416578
  C      -7.127063     -4.876127      4.306266
  C      -8.267879     -5.721766      4.337677
  C      -9.454822     -5.320790      4.950062
  C      -9.549391     -4.074805      5.537848
  F     -10.688184     -3.680976      6.118776
  C      -8.420988     -3.195438      5.537114
  C      -8.665964     -1.960193      6.165178
  O      -9.317237     -1.231448      6.774971
  C      -6.387408     -1.057978      6.154351
  O      -3.687280     -2.804524      6.450539
  C      -6.447452     -0.227119      7.412221
  O      -7.333874      0.544972      7.632743
  Cl     -5.028441     -0.417463      8.448373
  C      -7.221227     -3.637378      4.945349
  C      -3.225932     -5.844341      6.487633
  C      -2.192459     -5.904968      7.444938
  C      -2.486073     -5.865298      8.806486
  C      -3.811206     -5.761993      9.219404
  F      -4.068905     -5.665180     10.539766
  C      -4.871709     -5.776351      8.299252
  C      -6.298325     -5.685601      8.635892
  O      -7.207707     -5.901296      7.836998
  C      -6.826009     -5.297090     10.021213
  O      -6.957761     -6.078003     10.930010
  C      -7.370483     -3.840638     10.046952
  O      -7.263997     -3.091322      9.116381
  Cl     -8.115156     -3.402770     11.579956
  C      -4.546978     -5.844220      6.936394
  H      -1.539811     -1.447122      1.876378
  H      -1.967374      1.012259      1.747019
  H      -5.736580     -2.122902      2.594419
  H      -8.239336     -6.713761      3.889545
  H     -10.322623     -5.980196      4.979984
  H      -6.278251     -3.091983      4.874482
  H      -1.150656     -5.926088      7.120846
  H      -1.695832     -5.877043      9.557302
  H      -5.364446     -5.861234      6.216260
  N      -3.994803     -3.262808      5.379376
  N      -5.436773     -1.040049      5.325635
  H      -7.325554     -0.980157      5.490730
  H      -4.614536     -0.473810      5.588621
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.374397684724
  N      -3.392341     -3.351381      2.434994
  C      -2.914686     -4.040874      1.227861
  C      -2.525192     -5.464813      1.577382
  N      -3.522988     -6.055477      2.510470
  C      -4.811178     -6.370924      1.842867
  C      -5.942340     -6.404837      2.857929
  N      -5.915730     -5.205217      3.711303
  Mo     -4.032445     -4.427132      3.985611
  N      -3.000835     -5.729062      5.098055
  C      -2.158838     -6.723796      4.424963
  C      -2.952798     -7.230155      3.228412
  H      -1.921840     -7.559383      5.100676
  H      -1.199376     -6.282523      4.106229
  H      -3.789776     -7.840702      3.591056
  H      -2.346552     -7.841243      2.539523
  H      -6.886193     -6.454840      2.289607
  H      -5.891266     -7.320479      3.476060
  H      -5.009972     -5.577181      1.110236
  H      -4.743457     -7.328915      1.299946
  H      -2.038140     -3.525496      0.799949
  H      -3.698930     -4.015451      0.448456
  H      -1.560397     -5.460422      2.103885
  H      -2.420629     -6.089925      0.674794
  C      -3.605102     -1.962200      2.272734
  C      -2.545662     -1.069490      2.005537
  C      -2.765762      0.303880      1.939297
  C      -4.054468      0.786526      2.136186
  F      -4.253599      2.125519      2.116265
  C      -5.141260     -0.066339      2.375008
  C      -6.489717      0.413722      2.694124
  O      -7.422213     -0.309756      3.040276
  C      -6.848809      1.905828      2.621873
  O      -7.307379      2.421141      1.633586
  C      -6.687651      2.623044      3.987781
  O      -6.162321      2.089233      4.925601
  Cl     -7.303780      4.267963      4.003707
  C      -4.891415     -1.448625      2.415738
  C      -7.127656     -4.878236      4.310271
  C      -8.264889     -5.729779      4.341412
  C      -9.456858     -5.335316      4.947212
  C      -9.561628     -4.088281      5.530369
  F     -10.705011     -3.698719      6.104728
  C      -8.437130     -3.203022      5.532778
  C      -8.696930     -1.974201      6.163403
  O      -9.344448     -1.243932      6.774071
  C      -6.391897     -1.035662      6.160047
  O      -3.702736     -2.790448      6.437345
  C      -6.461828     -0.222958      7.429636
  O      -7.358346      0.534342      7.660565
  Cl     -5.041975     -0.411171      8.464579
  C      -7.230582     -3.639205      4.948442
  C      -3.219688     -5.845763      6.484450
  C      -2.183944     -5.902506      7.439538
  C      -2.474434     -5.856814      8.801665
  C      -3.798501     -5.751596      9.217582
  F      -4.052548     -5.648693     10.538109
  C      -4.861324     -5.770108      8.300036
  C      -6.287398     -5.679357      8.638292
  O      -7.197720     -5.900157      7.841661
  C      -6.815079     -5.286314     10.022081
  O      -6.935783     -6.061676     10.937183
  C      -7.376883     -3.836137     10.038355
  O      -7.280908     -3.091513      9.102932
  Cl     -8.119731     -3.395219     11.571550
  C      -4.539519     -5.843938      6.936749
  H      -1.531942     -1.455775      1.886477
  H      -1.950932      1.005205      1.759696
  H      -5.732774     -2.118858      2.591540
  H      -8.228525     -6.723016      3.896778
  H     -10.320581     -6.000151      4.975581
  H      -6.297959     -3.075872      4.881127
  H      -1.142893     -5.925210      7.113125
  H      -1.682401     -5.865194      9.550640
  H      -5.358662     -5.864427      6.218630
  N      -4.000858     -3.264854      5.370420
  N      -5.440757     -1.008874      5.335002
  H      -7.338976     -0.983203      5.512381
  H      -4.617548     -0.446953      5.601627
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.378358262645
  N      -3.390437     -3.354932      2.435814
  C      -2.916261     -4.043286      1.226607
  C      -2.529350     -5.469031      1.572378
  N      -3.526290     -6.060172      2.505830
  C      -4.816612     -6.371886      1.841137
  C      -5.945863     -6.405668      2.858546
  N      -5.917608     -5.206917      3.713781
  Mo     -4.032238     -4.433231      3.983735
  N      -2.999393     -5.735896      5.093720
  C      -2.161096     -6.732682      4.419028
  C      -2.956944     -7.236162      3.222325
  H      -1.926013     -7.569457      5.093980
  H      -1.200496     -6.294031      4.099890
  H      -3.794505     -7.845823      3.585117
  H      -2.352224     -7.847713      2.532470
  H      -6.890586     -6.454659      2.291581
  H      -5.893977     -7.322245      3.475203
  H      -5.015485     -5.576788      1.109948
  H      -4.752841     -7.329369      1.296716
  H      -2.038950     -3.529248      0.798590
  H      -3.701419     -4.014384      0.448227
  H      -1.563693     -5.467523      2.097364
  H      -2.427070     -6.092087      0.668073
  C      -3.599893     -1.964802      2.276744
  C      -2.536914     -1.074449      2.015182
  C      -2.752802      0.299602      1.950883
  C      -4.041072      0.785497      2.143234
  F      -4.236276      2.125182      2.125113
  C      -5.131236     -0.064718      2.375182
  C      -6.480652      0.418479      2.685931
  O      -7.419034     -0.303301      3.018971
  C      -6.835499      1.911936      2.617574
  O      -7.284169      2.432274      1.627337
  C      -6.689966      2.622688      3.988642
  O      -6.171782      2.086678      4.929137
  Cl     -7.299193      4.270565      4.002478
  C      -4.885154     -1.447678      2.415766
  C      -7.128177     -4.880820      4.314538
  C      -8.262129     -5.737798      4.345305
  C      -9.458759     -5.349631      4.945053
  C      -9.572987     -4.101795      5.524202
  F     -10.720580     -3.716227      6.092541
  C      -8.452125     -3.211408      5.529812
  C      -8.724346     -1.988501      6.163168
  O      -9.368214     -1.256396      6.774346
  C      -6.394198     -1.013348      6.167709
  O      -3.718235     -2.778025      6.425052
  C      -6.473808     -0.218234      7.447753
  O      -7.380099      0.524070      7.689142
  Cl     -5.051913     -0.403308      8.480964
  C      -7.239414     -3.641866      4.952296
  C      -3.213793     -5.848041      6.481065
  C      -2.175705     -5.900717      7.433829
  C      -2.463084     -5.848684      8.796477
  C      -3.786100     -5.741336      9.215346
  F      -4.036491     -5.631938     10.535950
  C      -4.851247     -5.764218      8.300453
  C      -6.276826     -5.672750      8.640140
  O      -7.187987     -5.898705      7.845748
  C      -6.804446     -5.273700     10.022023
  O      -6.914503     -6.042319     10.944142
  C      -7.382193     -3.829499     10.027456
  O      -7.297857     -3.091591      9.085588
  Cl     -8.126952     -3.384647     11.558635
  C      -4.532406     -5.844426      6.936828
  H      -1.523929     -1.463618      1.899243
  H      -1.935212      0.998948      1.776159
  H      -5.729028     -2.115678      2.588219
  H      -8.218472     -6.732064      3.903797
  H     -10.318599     -6.019569      4.971718
  H      -6.317875     -3.060454      4.888961
  H      -1.135424     -5.925031      7.105072
  H      -1.669278     -5.853542      9.543610
  H      -5.353189     -5.868440      6.220712
  N      -4.006800     -3.267811      5.362471
  N      -5.442303     -0.977967      5.346127
  H      -7.349207     -0.986747      5.535364
  H      -4.618337     -0.420279      5.616798
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.382119615293
  N      -3.388616     -3.358988      2.436738
  C      -2.917925     -4.045855      1.225301
  C      -2.533285     -5.473329      1.567211
  N      -3.529419     -6.065101      2.500929
  C      -4.821666     -6.373237      1.838749
  C      -5.949182     -6.407291      2.858254
  N      -5.919477     -5.209553      3.715494
  Mo     -4.032460     -4.439970      3.981628
  N      -2.998284     -5.743246      5.089180
  C      -2.163397     -6.741845      4.412979
  C      -2.960869     -7.242429      3.215939
  H      -1.930325     -7.579905      5.087081
  H      -1.201644     -6.305676      4.093721
  H      -3.798967     -7.851422      3.578603
  H      -2.357396     -7.854210      2.525162
  H      -6.894693     -6.455299      2.292514
  H      -5.896491     -7.324876      3.473315
  H      -5.020617     -5.576644      1.109162
  H      -4.761477     -7.330043      1.292622
  H      -2.039987     -3.532898      0.797201
  H      -3.704043     -4.013479      0.447999
  H      -1.566795     -5.474628      2.090697
  H      -2.433232     -6.094270      0.661175
  C      -3.594763     -1.967806      2.281529
  C      -2.528725     -1.079551      2.025126
  C      -2.740994      0.295112      1.962710
  C      -4.028720      0.783893      2.152059
  F      -4.220283      2.124197      2.136645
  C      -5.121528     -0.063959      2.379379
  C      -6.471171      0.421975      2.685449
  O      -7.412985     -0.297919      3.012229
  C      -6.823282      1.916442      2.617631
  O      -7.264956      2.438496      1.625148
  C      -6.685143      2.627138      3.989666
  O      -6.176340      2.090347      4.934725
  Cl     -7.298173      4.273856      4.000880
  C      -4.878914     -1.447510      2.418550
  C      -7.128752     -4.884572      4.318178
  C      -8.259429     -5.746914      4.348394
  C      -9.460684     -5.365070      4.942142
  C      -9.584317     -4.116506      5.517390
  F     -10.736108     -3.734915      6.079634
  C      -8.467106     -3.221300      5.526195
  C      -8.750362     -2.003750      6.161653
  O      -9.390921     -1.269309      6.772419
  C      -6.396648     -0.991003      6.174000
  O      -3.735114     -2.766217      6.412401
  C      -6.486285     -0.212278      7.463005
  O      -7.402536      0.514287      7.714531
  Cl     -5.062013     -0.392627      8.495016
  C      -7.248357     -3.645895      4.955545
  C      -3.208306     -5.850685      6.477459
  C      -2.167930     -5.898757      7.427943
  C      -2.452334     -5.839889      8.791022
  C      -3.774333     -5.730344      9.212695
  F      -4.021192     -5.613850     10.533253
  C      -4.841711     -5.758163      8.300438
  C      -6.266869     -5.665406      8.641317
  O      -7.178735     -5.897339      7.849334
  C      -6.794421     -5.258458     10.020740
  O      -6.894415     -6.018947     10.950710
  C      -7.387147     -3.820097     10.013660
  O      -7.311604     -3.089501      9.065363
  Cl     -8.131390     -3.368109     11.542955
  C      -4.525739     -5.845380      6.936570
  H      -1.516488     -1.471294      1.911293
  H      -1.921102      0.992749      1.791965
  H      -5.724805     -2.113636      2.588626
  H      -8.208532     -6.742117      3.909933
  H     -10.316608     -6.040087      4.966890
  H      -6.338581     -3.046091      4.896634
  H      -1.128398     -5.924590      7.096941
  H      -1.656821     -5.840812      9.536360
  H      -5.348086     -5.873276      6.222420
  N      -4.013499     -3.271372      5.354502
  N      -5.443606     -0.947540      5.355930
  H      -7.358410     -0.991277      5.556265
  H      -4.619302     -0.393526      5.630946
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.385670105307
  N      -3.386331     -3.362990      2.438707
  C      -2.919102     -4.047732      1.224732
  C      -2.536992     -5.477128      1.562142
  N      -3.532615     -6.069682      2.495772
  C      -4.826791     -6.373632      1.835734
  C      -5.952732     -6.408243      2.857217
  N      -5.921206     -5.211987      3.717115
  Mo     -4.032616     -4.447134      3.979978
  N      -2.997380     -5.751684      5.084496
  C      -2.166038     -6.751917      4.406427
  C      -2.965192     -7.248845      3.208747
  H      -1.935317     -7.591684      5.079262
  H      -1.202983     -6.318345      4.087373
  H      -3.803979     -7.857214      3.570851
  H      -2.362982     -7.860581      2.516799
  H      -6.899025     -6.454665      2.292650
  H      -5.899575     -7.327166      3.470207
  H      -5.025565     -5.575064      1.108219
  H      -4.770258     -7.329413      1.287330
  H      -2.040507     -3.535706      0.796809
  H      -3.706149     -4.011411      0.448533
  H      -1.569728     -5.481708      2.084198
  H      -2.439290     -6.095569      0.654121
  C      -3.589066     -1.970602      2.288073
  C      -2.520318     -1.084034      2.037356
  C      -2.729706      0.291184      1.977340
  C      -4.017258      0.782169      2.162844
  F      -4.206072      2.122931      2.149182
  C      -5.112482     -0.063915      2.384326
  C      -6.463200      0.423816      2.683438
  O      -7.408723     -0.295107      3.001033
  C      -6.813091      1.918974      2.614679
  O      -7.246305      2.441818      1.618868
  C      -6.689304      2.629453      3.988448
  O      -6.187422      2.094643      4.938249
  Cl     -7.300846      4.276944      3.992048
  C      -4.872513     -1.447870      2.422454
  C      -7.129033     -4.888037      4.322269
  C      -8.256864     -5.755118      4.351650
  C      -9.462364     -5.379270      4.939908
  C      -9.594605     -4.130311      5.512089
  F     -10.750219     -3.752499      6.068735
  C      -8.480608     -3.231073      5.524349
  C      -8.772966     -2.018618      6.162299
  O      -9.410068     -1.281503      6.772464
  C      -6.396710     -0.968465      6.182795
  O      -3.751738     -2.756430      6.401309
  C      -6.495790     -0.205645      7.479935
  O      -7.421331      0.505202      7.742087
  Cl     -5.068010     -0.380311      8.509982
  C      -7.256322     -3.650020      4.960006
  C      -3.203022     -5.854671      6.473718
  C      -2.160364     -5.898279      7.421862
  C      -2.441854     -5.832397      8.785312
  C      -3.762835     -5.720315      9.209712
  F      -4.006188     -5.596525     10.530144
  C      -4.832408     -5.753071      8.300079
  C      -6.257197     -5.658296      8.641843
  O      -7.169674     -5.896618      7.852348
  C      -6.784691     -5.241563     10.018156
  O      -6.875321     -5.992484     10.956805
  C      -7.391421     -3.808913      9.996662
  O      -7.324955     -3.087486      9.040639
  Cl     -8.138024     -3.348434     11.522179
  C      -4.519277     -5.847552      6.936066
  H      -1.508601     -1.477783      1.925868
  H      -1.907858      0.987605      1.811078
  H      -5.720157     -2.112712      2.588941
  H      -8.199414     -6.750992      3.915680
  H     -10.314673     -6.058926      4.962425
  H      -6.358587     -3.032358      4.906053
  H      -1.121583     -5.925779      7.088643
  H      -1.644669     -5.829466      9.528864
  H      -5.343141     -5.879245      6.223853
  N      -4.019855     -3.275933      5.348060
  N      -5.442283     -0.917368      5.368158
  H      -7.364080     -0.995503      5.579040
  H      -4.617800     -0.367086      5.648223
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.389003110244
  N      -3.384204     -3.367210      2.441201
  C      -2.920386     -4.049353      1.224455
  C      -2.540607     -5.480684      1.557016
  N      -3.535748     -6.074259      2.490403
  C      -4.831731     -6.373998      1.832211
  C      -5.956269     -6.409529      2.855476
  N      -5.922963     -5.214988      3.718329
  Mo     -4.033063     -4.454850      3.978434
  N      -2.996724     -5.760734      5.079691
  C      -2.168740     -6.762344      4.399654
  C      -2.969405     -7.255393      3.201104
  H      -1.940460     -7.603995      5.071015
  H      -1.204362     -6.331258      4.081064
  H      -3.808841     -7.863349      3.562377
  H      -2.368294     -7.866803      2.507888
  H      -6.903286     -6.454197      2.291981
  H      -5.902733     -7.329932      3.466169
  H      -5.030312     -5.573235      1.107022
  H      -4.778616     -7.328535      1.281230
  H      -2.041261     -3.537973      0.796799
  H      -3.708409     -4.008985      0.449421
  H      -1.572594     -5.488589      2.077648
  H      -2.445242     -6.096436      0.646903
  C      -3.583489     -1.973568      2.295541
  C      -2.512334     -1.088512      2.050295
  C      -2.719169      0.287223      1.992752
  C      -4.006457      0.780197      2.175147
  F      -4.192696      2.121388      2.163810
  C      -5.103746     -0.064287      2.391807
  C      -6.455246      0.424976      2.685526
  O      -7.403073     -0.292960      2.997878
  C      -6.803722      1.920450      2.613498
  O      -7.229108      2.441876      1.613520
  C      -6.690200      2.634737      3.986388
  O      -6.197042      2.103090      4.942380
  Cl     -7.305594      4.281070      3.980692
  C      -4.866233     -1.448620      2.428254
  C      -7.129320     -4.892306      4.326197
  C      -8.254372     -5.763969      4.354508
  C      -9.463984     -5.394162      4.937511
  C      -9.604689     -4.145031      5.507038
  F     -10.764010     -3.771067      6.058221
  C      -8.493832     -3.241971      5.522853
  C      -8.794506     -2.034417      6.163070
  O      -9.428217     -1.294184      6.771979
  C      -6.396998     -0.946081      6.191459
  O      -3.769553     -2.747737      6.390638
  C      -6.505366     -0.198102      7.495722
  O      -7.440283      0.496270      7.768412
  Cl     -5.073656     -0.365427      8.523775
  C      -7.264144     -3.655210      4.964651
  C      -3.197930     -5.859366      6.469838
  C      -2.153024     -5.898115      7.415642
  C      -2.431662     -5.824911      8.779397
  C      -3.751633     -5.710319      9.206450
  F      -3.991545     -5.578885     10.526658
  C      -4.823358     -5.748520      8.299468
  C      -6.247809     -5.651355      8.641913
  O      -7.160837     -5.897187      7.855264
  C      -6.775295     -5.222361     10.014240
  O      -6.856913     -5.961738     10.962809
  C      -7.395096     -3.795369      9.975993
  O      -7.335693     -3.084356      9.011697
  Cl     -8.142674     -3.322896     11.497244
  C      -4.513017     -5.850678      6.935386
  H      -1.501106     -1.484019      1.940617
  H      -1.895594      0.982579      1.830609
  H      -5.715378     -2.112401      2.591462
  H      -8.190547     -6.760347      3.920722
  H     -10.312719     -6.078357      4.957558
  H      -6.378634     -3.020035      4.916036
  H      -1.114983     -5.927147      7.080260
  H      -1.632827     -5.817821      9.521155
  H      -5.338366     -5.886491      6.225125
  N      -4.026890     -3.281310      5.342120
  N      -5.440936     -0.887856      5.380329
  H      -7.368755     -1.000263      5.601030
  H      -4.616708     -0.340863      5.666010
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.392117709085
  N      -3.381926     -3.371335      2.444682
  C      -2.921537     -4.050310      1.224848
  C      -2.544282     -5.483732      1.551902
  N      -3.539053     -6.078521      2.484813
  C      -4.836906     -6.373573      1.828330
  C      -5.960111     -6.410297      2.853343
  N      -5.924719     -5.217891      3.719717
  Mo     -4.033478     -4.462970      3.977385
  N      -2.996132     -5.770714      5.074737
  C      -2.171626     -6.773483      4.392313
  C      -2.973917     -7.262006      3.192696
  H      -1.945972     -7.617364      5.061808
  H      -1.205850     -6.344927      4.074376
  H      -3.814052     -7.869641      3.552872
  H      -2.373973     -7.872813      2.497916
  H      -6.907872     -6.452707      2.290927
  H      -5.906412     -7.332466      3.461312
  H      -5.035175     -5.570226      1.105885
  H      -4.787305     -7.326569      1.274299
  H      -2.041893     -3.539415      0.797654
  H      -3.710559     -4.005492      0.451056
  H      -1.575528     -5.495337      2.071089
  H      -2.451407     -6.096425      0.639458
  C      -3.577618     -1.976386      2.304402
  C      -2.504096     -1.092748      2.065113
  C      -2.708551      0.283495      2.010409
  C      -3.995734      0.778245      2.188959
  F      -4.179708      2.119819      2.179484
  C      -5.095128     -0.064827      2.399721
  C      -6.447940      0.425556      2.686206
  O      -7.398363     -0.291926      2.991073
  C      -6.795311      1.921054      2.609636
  O      -7.211354      2.440250      1.604496
  C      -6.697585      2.638881      3.982041
  O      -6.212714      2.111961      4.944733
  Cl     -7.314407      4.284968      3.963898
  C      -4.859818     -1.449460      2.434769
  C      -7.129423     -4.896549      4.330871
  C      -8.251990     -5.772355      4.357918
  C      -9.465323     -5.408442      4.936302
  C      -9.613832     -4.159502      5.504038
  F     -10.776480     -3.789328      6.050395
  C      -8.505801     -3.253065      5.523580
  C      -8.813724     -2.050407      6.166546
  O      -9.443710     -1.306703      6.774113
  C      -6.395971     -0.923834      6.202668
  O      -3.787303     -2.740978      6.381545
  C      -6.512922     -0.190076      7.513461
  O      -7.456831      0.487535      7.796915
  Cl     -5.076239     -0.348521      8.538552
  C      -7.271147     -3.660739      4.970868
  C      -3.192746     -5.865293      6.465806
  C      -2.145575     -5.899123      7.409183
  C      -2.421402     -5.818407      8.773190
  C      -3.740375     -5.701170      9.202835
  F      -3.976874     -5.561922     10.522733
  C      -4.814239     -5.745091      8.298516
  C      -6.238402     -5.645111      8.641246
  O      -7.151837     -5.899795      7.857787
  C      -6.766135     -5.201009     10.008404
  O      -6.839441     -5.926508     10.968270
  C      -7.398806     -3.780028      9.950015
  O      -7.346450     -3.081996      8.975770
  Cl     -8.149988     -3.292922     11.464717
  C      -4.506649     -5.855193      6.934481
  H      -1.493251     -1.489805      1.957547
  H      -1.883287      0.977922      1.852910
  H      -5.710467     -2.112376      2.593735
  H      -8.182354     -6.768972      3.925712
  H     -10.310723     -6.096832      4.953687
  H      -6.397708     -3.009069      4.927907
  H      -1.108276     -5.929652      7.071649
  H      -1.620932     -5.807075      9.513138
  H      -5.333449     -5.895226      6.226166
  N      -4.033835     -3.287631      5.337642
  N      -5.438065     -0.858891      5.394901
  H      -7.370896     -1.004734      5.625028
  H      -4.614349     -0.315146      5.686946
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.395018411599
  N      -3.380066     -3.375511      2.448741
  C      -2.923072     -4.050879      1.225582
  C      -2.548110     -5.486390      1.546714
  N      -3.542405     -6.082717      2.479064
  C      -4.842075     -6.373116      1.824197
  C      -5.964020     -6.411447      2.850853
  N      -5.926634     -5.221419      3.721026
  Mo     -4.034178     -4.471599      3.976556
  N      -2.995634     -5.781257      5.069654
  C      -2.174435     -6.784871      4.384619
  C      -2.978274     -7.268651      3.183806
  H      -1.951371     -7.631131      5.052022
  H      -1.207298     -6.358669      4.067489
  H      -3.818993     -7.876217      3.542727
  H      -2.379403     -7.878539      2.487276
  H      -6.912499     -6.451495      2.289474
  H      -5.910128     -7.335525      3.455859
  H      -5.040122     -5.567004      1.104744
  H      -4.795793     -7.324377      1.266851
  H      -2.043059     -3.540163      0.798924
  H      -3.713169     -4.001539      0.453135
  H      -1.578599     -5.501689      2.064390
  H      -2.457739     -6.095799      0.631815
  C      -3.572205     -1.979278      2.314103
  C      -2.496335     -1.097062      2.080849
  C      -2.698336      0.279693      2.029125
  C      -3.985305      0.776270      2.204172
  F      -4.166935      2.118239      2.197085
  C      -5.086743     -0.065329      2.409390
  C      -6.440616      0.426342      2.689317
  O      -7.393033     -0.290386      2.989139
  C      -6.787131      1.921689      2.606737
  O      -7.193291      2.437471      1.595711
  C      -6.702971      2.645299      3.977049
  O      -6.227898      2.123634      4.947271
  Cl     -7.323390      4.290325      3.945303
  C      -4.853778     -1.450306      2.442561
  C      -7.129610     -4.901790      4.335824
  C      -8.249695     -5.781677      4.361468
  C      -9.466512     -5.423795      4.935729
  C      -9.622568     -4.175327      5.502236
  F     -10.788339     -3.809072      6.044210
  C      -8.517329     -3.265549      5.525518
  C      -8.832251     -2.067845      6.171257
  O      -9.458321     -1.320256      6.777051
  C      -6.395431     -0.902127      6.214505
  O      -3.805963     -2.735646      6.373142
  C      -6.520523     -0.181574      7.531071
  O      -7.473618      0.478410      7.825013
  Cl     -5.078451     -0.329117      8.552845
  C      -7.277963     -3.667551      4.977872
  C      -3.187498     -5.871974      6.461629
  C      -2.138091     -5.900339      7.402572
  C      -2.411204     -5.811824      8.766762
  C      -3.729215     -5.692154      9.198914
  F      -3.962416     -5.544834     10.518393
  C      -4.805169     -5.742521      8.297295
  C      -6.229094     -5.639615      8.639990
  O      -7.142790     -5.905144      7.860353
  C      -6.757438     -5.176713     10.000402
  O      -6.822579     -5.885063     10.973532
  C      -7.402342     -3.762075      9.917873
  O      -7.355477     -3.079583      8.932287
  Cl     -8.156452     -3.255436     11.424493
  C      -4.500233     -5.860964      6.933405
  H      -1.485899     -1.495665      1.975194
  H      -1.871363      0.973126      1.876243
  H      -5.705933     -2.112317      2.597357
  H      -8.174428     -6.778332      3.930411
  H     -10.308629     -6.116268      4.950364
  H      -6.416299     -3.000315      4.940694
  H      -1.101514     -5.932054      7.062946
  H      -1.609133     -5.795826      9.504894
  H      -5.328435     -5.905673      6.227048
  N      -4.041374     -3.294917      5.333797
  N      -5.435531     -0.830928      5.410022
  H      -7.372266     -1.009585      5.649021
  H      -4.612804     -0.290033      5.709084
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.397713497600
  N      -3.378209     -3.379577      2.453635
  C      -2.924499     -4.050865      1.226931
  C      -2.551959     -5.488574      1.541583
  N      -3.545902     -6.086685      2.473071
  C      -4.847365     -6.372091      1.819627
  C      -5.968199     -6.412332      2.847776
  N      -5.928771     -5.225048      3.722205
  Mo     -4.035004     -4.480624      3.976065
  N      -2.995381     -5.792647      5.064416
  C      -2.177506     -6.796863      4.376429
  C      -2.982884     -7.275366      3.174221
  H      -1.957182     -7.645774      5.041419
  H      -1.208952     -6.372999      4.060328
  H      -3.824227     -7.882977      3.531607
  H      -2.385079     -7.884066      2.475724
  H      -6.917337     -6.449662      2.287320
  H      -5.914302     -7.338558      3.449454
  H      -5.045052     -5.562914      1.103492
  H      -4.804408     -7.321372      1.258598
  H      -2.044096     -3.540157      0.801076
  H      -3.715617     -3.996680      0.455833
  H      -1.581738     -5.507841      2.057796
  H      -2.464110     -6.094341      0.624020
  C      -3.566744     -1.982068      2.324986
  C      -2.488411     -1.101300      2.098384
  C      -2.687888      0.275976      2.049943
  C      -3.974732      0.774361      2.220881
  F      -4.154061      2.116707      2.216106
  C      -5.078329     -0.065789      2.419652
  C      -6.433495      0.427097      2.691839
  O      -7.388213     -0.289018      2.985246
  C      -6.779339      1.922099      2.602035
  O      -7.174608      2.433752      1.584512
  C      -6.713039      2.651195      3.970386
  O      -6.247793      2.135774      4.948498
  Cl     -7.336105      4.295396      3.923187
  C      -4.847731     -1.451086      2.450959
  C      -7.129941     -4.907357      4.340994
  C      -8.247727     -5.791043      4.364921
  C      -9.467718     -5.439122      4.935602
  C      -9.630736     -4.191463      5.501684
  F     -10.799347     -3.829112      6.039848
  C      -8.528063     -3.278620      5.528974
  C      -8.849513     -2.085972      6.177917
  O      -9.471235     -1.334098      6.781819
  C      -6.394499     -0.880867      6.228341
  O      -3.824923     -2.732337      6.366186
  C      -6.527203     -0.172897      7.550222
  O      -7.489303      0.469030      7.854498
  Cl     -5.079133     -0.307706      8.568010
  C      -7.284357     -3.675018      4.985889
  C      -3.182333     -5.879861      6.457297
  C      -2.130630     -5.902524      7.395686
  C      -2.400893     -5.806127      8.760021
  C      -3.717870     -5.684029      9.194785
  F      -3.947656     -5.528571     10.513784
  C      -4.796002     -5.741052      8.296040
  C      -6.219615     -5.634562      8.638732
  O      -7.133760     -5.912588      7.863894
  C      -6.748253     -5.149384      9.990999
  O      -6.806119     -5.837685     10.978799
  C      -7.404375     -3.741389      9.880870
  O      -7.362340     -3.077184      8.882501
  Cl     -8.163042     -3.211831     11.376990
  C      -4.493875     -5.868165      6.932311
  H      -1.478353     -1.501447      1.994997
  H      -1.859125      0.968397      1.902240
  H      -5.701498     -2.112189      2.600893
  H      -8.167232     -6.787472      3.934399
  H     -10.306773     -6.135365      4.947293
  H      -6.433797     -2.993719      4.954711
  H      -1.094802     -5.935298      7.053893
  H      -1.597146     -5.785360      9.496216
  H      -5.323536     -5.917645      6.228023
  N      -4.049166     -3.303176      5.331175
  N      -5.432286     -0.803844      5.427064
  H      -7.371890     -1.014014      5.674209
  H      -4.610886     -0.265768      5.734077
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.400214345990
  N      -3.376639     -3.383446      2.459219
  C      -2.925598     -4.050271      1.228992
  C      -2.555450     -5.490194      1.536912
  N      -3.549410     -6.090417      2.466928
  C      -4.852296     -6.370795      1.814184
  C      -5.972558     -6.413348      2.843179
  N      -5.931616     -5.229067      3.722146
  Mo     -4.036640     -4.489927      3.975609
  N      -2.996247     -5.804493      5.059270
  C      -2.181341     -6.809026      4.368345
  C      -2.987726     -7.281995      3.164343
  H      -1.963961     -7.660724      5.030779
  H      -1.211286     -6.387348      4.053763
  H      -3.829768     -7.889849      3.519669
  H      -2.390642     -7.889219      2.463931
  H      -6.922047     -6.447854      2.283123
  H      -5.918941     -7.341875      3.441295
  H      -5.049324     -5.558374      1.101523
  H      -4.812245     -7.317904      1.249234
  H      -2.044700     -3.539316      0.804471
  H      -3.717412     -3.991132      0.458947
  H      -1.584755     -5.513472      2.052063
  H      -2.469694     -6.092048      0.616579
  C      -3.561607     -1.984712      2.336745
  C      -2.480652     -1.105424      2.117580
  C      -2.677428      0.272379      2.072485
  C      -3.964159      0.772657      2.238721
  F      -4.141098      2.115376      2.236501
  C      -5.070032     -0.065955      2.430458
  C      -6.426385      0.428498      2.694311
  O      -7.383426     -0.286494      2.982390
  C      -6.771345      1.923122      2.596340
  O      -7.153738      2.430408      1.571628
  C      -6.722384      2.658688      3.961853
  O      -6.269073      2.149310      4.948489
  Cl     -7.348238      4.301867      3.898390
  C      -4.842006     -1.451627      2.459729
  C      -7.131243     -4.913745      4.344593
  C      -8.246746     -5.801164      4.366033
  C      -9.469960     -5.455278      4.933014
  C      -9.639827     -4.208692      5.499167
  F     -10.811352     -3.850302      6.033402
  C      -8.539657     -3.292862      5.531143
  C      -8.867883     -2.105400      6.183282
  O      -9.485145     -1.348801      6.784709
  C      -6.395484     -0.860162      6.242045
  O      -3.846131     -2.730692      6.360100
  C      -6.535914     -0.164176      7.568764
  O      -7.507240      0.458902      7.882734
  Cl     -5.082046     -0.284330      8.582795
  C      -7.291609     -3.683561      4.992828
  C      -3.178112     -5.888681      6.453024
  C      -2.123830     -5.905226      7.388546
  C      -2.390449     -5.801319      8.753093
  C      -3.706090     -5.677273      9.191159
  F      -3.931835     -5.514088     10.509778
  C      -4.786827     -5.740855      8.295924
  C      -6.209697     -5.630051      8.640086
  O      -7.125390     -5.920587      7.871627
  C      -6.736583     -5.120670      9.983983
  O      -6.787384     -5.787390     10.986777
  C      -7.399832     -3.718055      9.846672
  O      -7.360306     -3.072401      8.836047
  Cl     -8.159688     -3.162726     11.332416
  C      -4.488315     -5.876605      6.932075
  H      -1.470966     -1.507203      2.016955
  H      -1.846735      0.963690      1.930519
  H      -5.697531     -2.111702      2.604347
  H      -8.161009     -6.797145      3.935586
  H     -10.306076     -6.155100      4.941253
  H      -6.451266     -2.989681      4.968087
  H      -1.088895     -5.938776      7.044132
  H      -1.584621     -5.775778      9.486867
  H      -5.319836     -5.930847      6.230361
  N      -4.058603     -3.312345      5.329092
  N      -5.430396     -0.777739      5.444386
  H      -7.371934     -1.018192      5.697883
  H      -4.610909     -0.242339      5.760640
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.402535884156
  N      -3.375002     -3.387203      2.465610
  C      -2.926232     -4.049239      1.231849
  C      -2.558791     -5.491462      1.532706
  N      -3.553181     -6.093942      2.460707
  C      -4.857263     -6.368963      1.808106
  C      -5.977361     -6.414001      2.837488
  N      -5.935105     -5.233005      3.721325
  Mo     -4.038786     -4.499417      3.975394
  N      -2.998015     -5.816941      5.054253
  C      -2.186031     -6.821679      4.360239
  C      -2.993189     -7.288677      3.154169
  H      -1.971850     -7.676342      5.019925
  H      -1.214363     -6.402224      4.047500
  H      -3.836086     -7.896790      3.507034
  H      -2.396698     -7.894271      2.451829
  H      -6.926978     -6.445379      2.277439
  H      -5.924412     -7.345009      3.431771
  H      -5.053254     -5.553081      1.099098
  H      -4.819985     -7.313708      1.238978
  H      -2.044631     -3.537997      0.809159
  H      -3.718441     -3.984802      0.462616
  H      -1.587815     -5.519043      2.047107
  H      -2.474900     -6.089095      0.609456
  C      -3.556265     -1.987257      2.349560
  C      -2.472464     -1.109600      2.138682
  C      -2.666350      0.268747      2.097152
  C      -3.953024      0.771031      2.257889
  F      -4.127425      2.114113      2.258269
  C      -5.061372     -0.065973      2.441601
  C      -6.419055      0.430059      2.695963
  O      -7.378780     -0.283878      2.977282
  C      -6.763323      1.924081      2.588437
  O      -7.131908      2.426303      1.556098
  C      -6.736339      2.665688      3.951152
  O      -6.295686      2.163045      4.946762
  Cl     -7.365374      4.307441      3.870035
  C      -4.836071     -1.452008      2.468809
  C      -7.133335     -4.920263      4.347258
  C      -8.246768     -5.811109      4.365606
  C      -9.473104     -5.471052      4.928943
  C      -9.649328     -4.225790      5.495753
  F     -10.823678     -3.871157      6.026118
  C      -8.551390     -3.307312      5.533028
  C      -8.886164     -2.125114      6.188568
  O      -9.498475     -1.363291      6.787336
  C      -6.396820     -0.839720      6.256896
  O      -3.868244     -2.731033      6.355357
  C      -6.544830     -0.155417      7.588171
  O      -7.525262      0.448304      7.911546
  Cl     -5.084928     -0.258875      8.598024
  C      -7.299150     -3.692478      4.999428
  C      -3.174442     -5.898467      6.448813
  C      -2.117161     -5.908735      7.380955
  C      -2.379317     -5.797565      8.745784
  C      -3.693428     -5.671675      9.187691
  F      -3.914595     -5.501023     10.506007
  C      -4.777147     -5.741558      8.296438
  C      -6.198900     -5.625504      8.643031
  O      -7.116998     -5.928375      7.882197
  C      -6.722080     -5.090239      9.978205
  O      -6.767324     -5.734531     10.995739
  C      -7.390645     -3.692852      9.812909
  O      -7.353057     -3.067056      8.789620
  Cl     -8.152673     -3.110523     11.286734
  C      -4.483053     -5.886002      6.932414
  H      -1.463163     -1.513163      2.041413
  H      -1.833578      0.958851      1.961644
  H      -5.693518     -2.110945      2.607456
  H      -8.156078     -6.806424      3.934740
  H     -10.306565     -6.174074      4.933307
  H      -6.467816     -2.987867      4.981424
  H      -1.083297     -5.942927      7.033359
  H      -1.571026     -5.767334      9.476673
  H      -5.316792     -5.944644      6.233662
  N      -4.068866     -3.322304      5.328033
  N      -5.428324     -0.752414      5.463094
  H      -7.370980     -1.021317      5.721407
  H      -4.611113     -0.219897      5.789817
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.404692803338
  N      -3.373779     -3.390778      2.472600
  C      -2.926563     -4.047783      1.235459
  C      -2.561830     -5.492263      1.529212
  N      -3.557058     -6.097246      2.454600
  C      -4.861905     -6.367036      1.801375
  C      -5.982402     -6.414862      2.830462
  N      -5.939479     -5.237287      3.719280
  Mo     -4.041915     -4.508952      3.975242
  N      -3.001032     -5.829411      5.049554
  C      -2.191550     -6.834147      4.352579
  C      -2.998941     -7.295146      3.144152
  H      -1.980689     -7.691776      5.009510
  H      -1.218222     -6.416746      4.042097
  H      -3.842756     -7.903667      3.494128
  H      -2.402681     -7.898932      2.440047
  H      -6.931819     -6.443151      2.269868
  H      -5.930377     -7.348417      3.420801
  H      -5.056557     -5.547644      1.096038
  H      -4.826883     -7.309303      1.227965
  H      -2.044092     -3.536086      0.815161
  H      -3.718757     -3.977986      0.466659
  H      -1.590841     -5.524119      2.043325
  H      -2.479281     -6.085507      0.603017
  C      -3.551431     -1.989669      2.363027
  C      -2.464685     -1.113671      2.161170
  C      -2.655577      0.265208      2.123156
  C      -3.942201      0.769561      2.277735
  F      -4.114040      2.112977      2.280779
  C      -5.053092     -0.065767      2.452876
  C      -6.411953      0.432200      2.697115
  O      -7.374358     -0.280113      2.973053
  C      -6.755132      1.925644      2.579695
  O      -7.107459      2.423176      1.539340
  C      -6.749170      2.673798      3.938920
  O      -6.322917      2.177340      4.943660
  Cl     -7.379698      4.314540      3.839708
  C      -4.830668     -1.452216      2.477990
  C      -7.136662     -4.927546      4.348189
  C      -8.248044     -5.821741      4.362758
  C      -9.477573     -5.487465      4.922223
  C      -9.660004     -4.243719      5.490051
  F     -10.837262     -3.892765      6.016303
  C      -8.564225     -3.322709      5.533288
  C      -8.905730     -2.145812      6.192092
  O      -9.512764     -1.378307      6.787818
  C      -6.399915     -0.819627      6.271512
  O      -3.892243     -2.732827      6.351414
  C      -6.555585     -0.146604      7.606973
  O      -7.545307      0.436777      7.939379
  Cl     -5.089825     -0.231224      8.612647
  C      -7.307775     -3.702326      5.004604
  C      -3.171697     -5.908591      6.444902
  C      -2.110991     -5.912105      7.373148
  C      -2.367866     -5.794047      8.738369
  C      -3.680275     -5.666985      9.184767
  F      -3.896350     -5.489392     10.502897
  C      -4.767362     -5.743272      8.298079
  C      -6.187667     -5.621896      8.648337
  O      -7.108936     -5.936783      7.896324
  C      -6.705450     -5.060062      9.974717
  O      -6.744538     -5.681023     11.006834
  C      -7.375020     -3.666372      9.782513
  O      -7.337466     -3.060604      8.747110
  Cl     -8.134877     -3.054214     11.244870
  C      -4.478474     -5.896126      6.933733
  H      -1.455771     -1.519115      2.067820
  H      -1.820646      0.954036      1.994623
  H      -5.690141     -2.109895      2.610322
  H      -8.152398     -6.816226      3.931136
  H     -10.308525     -6.193468      4.922243
  H      -6.484228     -2.988647      4.993624
  H      -1.078401     -5.946484      7.021762
  H      -1.556716     -5.758977      9.465867
  H      -5.314807     -5.959091      6.238418
  N      -4.080743     -3.332849      5.327416
  N      -5.427512     -0.727939      5.482002
  H      -7.370551     -1.023737      5.743222
  H      -4.613109     -0.198350      5.820382
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.406699353412
  N      -3.372487     -3.394601      2.480014
  C      -2.926827     -4.046377      1.239423
  C      -2.565078     -5.493157      1.525827
  N      -3.561280     -6.100675      2.448452
  C      -4.866836     -6.365053      1.794462
  C      -5.987811     -6.415716      2.823154
  N      -5.944184     -5.241717      3.717082
  Mo     -4.045183     -4.518759      3.975269
  N      -3.004284     -5.842370      5.044826
  C      -2.197429     -6.847119      4.344701
  C      -3.005155     -7.301865      3.133941
  H      -1.989950     -7.707769      4.998777
  H      -1.222420     -6.431848      4.036473
  H      -3.849958     -7.910708      3.480989
  H      -2.409216     -7.903845      2.428005
  H      -6.936991     -6.440744      2.261950
  H      -5.936868     -7.351903      3.409398
  H      -5.059991     -5.542050      1.092908
  H      -4.834052     -7.304729      1.216641
  H      -2.043365     -3.534298      0.821703
  H      -3.718915     -3.970904      0.471034
  H      -1.594115     -5.529521      2.039670
  H      -2.483904     -6.081834      0.596605
  C      -3.546467     -1.992332      2.377233
  C      -2.456773     -1.118104      2.184532
  C      -2.644649      0.261308      2.150366
  C      -3.931156      0.767787      2.299161
  F      -4.100295      2.111514      2.305341
  C      -5.044550     -0.065859      2.465923
  C      -6.404429      0.433834      2.700998
  O      -7.369265     -0.277179      2.971610
  C      -6.747361      1.926222      2.571716
  O      -7.084839      2.417323      1.523316
  C      -6.766170      2.681281      3.926829
  O      -6.353862      2.192582      4.940982
  Cl     -7.401397      4.319424      3.808079
  C      -4.825054     -1.452692      2.488342
  C      -7.140292     -4.935097      4.349043
  C      -8.249889     -5.832241      4.359732
  C      -9.482290     -5.503356      4.915759
  C      -9.670107     -4.261301      5.485151
  F     -10.849957     -3.913625      6.007739
  C      -8.576139     -3.338214      5.534469
  C      -8.923623     -2.166556      6.196704
  O      -9.524364     -1.392826      6.789642
  C      -6.401381     -0.799825      6.287604
  O      -3.915116     -2.736645      6.348511
  C      -6.564128     -0.137871      7.627050
  O      -7.562837      0.424543      7.968711
  Cl     -5.092024     -0.201570      8.627549
  C      -7.315881     -3.712608      5.010129
  C      -3.168765     -5.919037      6.440998
  C      -2.104352     -5.915571      7.364889
  C      -2.355774     -5.790171      8.730460
  C      -3.666544     -5.661555      9.181297
  F      -3.877494     -5.476560     10.499131
  C      -4.757061     -5.744470      8.299282
  C      -6.175957     -5.617170      8.652812
  O      -7.100316     -5.945410      7.910449
  C      -6.687931     -5.026168      9.968807
  O      -6.722937     -5.622169     11.015595
  C      -7.360457     -3.638188      9.745784
  O      -7.323807     -3.055678      8.696731
  Cl     -8.122131     -2.994788     11.193230
  C      -4.473573     -5.906338      6.934875
  H      -1.448321     -1.525531      2.094943
  H      -1.807590      0.948832      2.028888
  H      -5.686525     -2.109057      2.614547
  H      -8.149808     -6.825747      3.926954
  H     -10.311064     -6.211900      4.911384
  H      -6.498704     -2.991718      5.006068
  H      -1.073148     -5.950114      7.009425
  H      -1.541720     -5.750030      9.454437
  H      -5.312512     -5.973405      6.243007
  N      -4.092226     -3.344175      5.327579
  N      -5.424879     -0.704444      5.502312
  H      -7.367625     -1.024959      5.765626
  H      -4.613405     -0.178182      5.853011
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.408569359232
  N      -3.371734     -3.398244      2.487711
  C      -2.926224     -4.044670      1.244139
  C      -2.567292     -5.493633      1.523575
  N      -3.565221     -6.103937      2.442445
  C      -4.870668     -6.363324      1.786299
  C      -5.993131     -6.417149      2.813361
  N      -5.950001     -5.246729      3.712334
  Mo     -4.049955     -4.528458      3.974917
  N      -3.009641     -5.854904      5.040581
  C      -2.204569     -6.859442      4.337972
  C      -3.011490     -7.308234      3.124333
  H      -2.000750     -7.722977      4.989421
  H      -1.227752     -6.446060      4.032773
  H      -3.857446     -7.917550      3.467753
  H      -2.415147     -7.908304      2.417100
  H      -6.941493     -6.439158      2.250583
  H      -5.943674     -7.355935      3.395561
  H      -5.061798     -5.536768      1.088361
  H      -4.839145     -7.300356      1.204088
  H      -2.041491     -3.531977      0.829885
  H      -3.717444     -3.963724      0.475397
  H      -1.596847     -5.534236      2.038061
  H      -2.486426     -6.077732      0.591444
  C      -3.542478     -1.994921      2.391627
  C      -2.450093     -1.122098      2.208616
  C      -2.635290      0.257761      2.178018
  C      -3.921756      0.766073      2.320588
  F      -4.088629      2.110037      2.329738
  C      -5.037397     -0.066072      2.478983
  C      -6.397963      0.435692      2.705404
  O      -7.364736     -0.273156      2.974745
  C      -6.740036      1.927141      2.564478
  O      -7.060512      2.412336      1.507923
  C      -6.779058      2.690498      3.914298
  O      -6.380548      2.209476      4.937339
  Cl     -7.414037      4.327659      3.775375
  C      -4.820611     -1.453338      2.498597
  C      -7.145788     -4.943626      4.346070
  C      -8.253566     -5.843671      4.351752
  C      -9.489198     -5.520018      4.903417
  C      -9.682563     -4.279701      5.474379
  F     -10.865359     -3.935119      5.992392
  C      -8.590402     -3.354667      5.530820
  C      -8.944166     -2.187841      6.195775
  O      -9.538463     -1.407336      6.785166
  C      -6.405701     -0.779942      6.301073
  O      -3.940930     -2.741194      6.345821
  C      -6.576270     -0.128662      7.644142
  O      -7.584186      0.411636      7.994500
  Cl     -5.098597     -0.169669      8.640196
  C      -7.326091     -3.723835      5.011739
  C      -3.167733     -5.929325      6.437702
  C      -2.099079     -5.918409      7.356584
  C      -2.343800     -5.786359      8.722704
  C      -3.652404     -5.657318      9.179334
  F      -3.857106     -5.465932     10.497154
  C      -4.747104     -5.746775      8.303209
  C      -6.164065     -5.614027      8.662611
  O      -7.092746     -5.954551      7.931517
  C      -6.667942     -4.995439      9.969337
  O      -6.695967     -5.566695     11.029934
  C      -7.335174     -3.609160      9.720809
  O      -7.296497     -3.047584      8.660522
  Cl     -8.089003     -2.932221     11.156423
  C      -4.470294     -5.916855      6.938160
  H      -1.441987     -1.531264      2.123207
  H      -1.796280      0.944151      2.063806
  H      -5.683964     -2.108480      2.618590
  H      -8.148809     -6.836103      3.917689
  H     -10.315912     -6.230912      4.893898
  H      -6.514067     -2.997307      5.015161
  H      -1.069584     -5.952687      6.996184
  H      -1.526189     -5.741154      9.442350
  H      -5.312504     -5.988111      6.250656
  N      -4.106246     -3.355575      5.327474
  N      -5.424238     -0.681457      5.521057
  H      -7.366414     -1.025094      5.783514
  H      -4.616343     -0.158648      5.885390
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.410315579156
  N      -3.370566     -3.402626      2.495631
  C      -2.926500     -4.043514      1.248608
  C      -2.570743     -5.494694      1.520522
  N      -3.569748     -6.107664      2.436475
  C      -4.875751     -6.361729      1.779350
  C      -5.998770     -6.418611      2.805917
  N      -5.955016     -5.251941      3.710053
  Mo     -4.053409     -4.538731      3.975310
  N      -3.012925     -5.868365      5.035926
  C      -2.210512     -6.872857      4.330014
  C      -3.017923     -7.315261      3.114194
  H      -2.009981     -7.739367      4.978548
  H      -1.232083     -6.461580      4.026967
  H      -3.864871     -7.924802      3.454787
  H      -2.422025     -7.913543      2.405057
  H      -6.946887     -6.437309      2.242532
  H      -5.950441     -7.360078      3.383870
  H      -5.065308     -5.531507      1.085331
  H      -4.846169     -7.296008      1.192593
  H      -2.040677     -3.530472      0.837153
  H      -3.717478     -3.956653      0.480259
  H      -1.600377     -5.539925      2.034743
  H      -2.491195     -6.074070      0.585342
  C      -3.538115     -1.998273      2.406833
  C      -2.443451     -1.126798      2.232157
  C      -2.626450      0.253478      2.205883
  C      -3.912853      0.763294      2.344323
  F      -4.077701      2.107438      2.357287
  C      -5.030291     -0.067744      2.495803
  C      -6.391404      0.434970      2.716750
  O      -7.359269     -0.273026      2.984497
  C      -6.734835      1.924485      2.561882
  O      -7.042481      2.401143      1.497551
  C      -6.798961      2.695869      3.905989
  O      -6.412955      2.224306      4.938090
  Cl     -7.442515      4.328276      3.746577
  C      -4.815699     -1.455200      2.511643
  C      -7.149692     -4.952201      4.346978
  C      -8.256230     -5.854347      4.348816
  C      -9.494035     -5.535213      4.898084
  C      -9.691036     -4.296918      5.471742
  F     -10.875664     -3.954724      5.987259
  C      -8.599951     -3.370846      5.534227
  C      -8.957530     -2.208951      6.202950
  O      -9.543154     -1.421321      6.790502
  C      -6.402216     -0.761106      6.320300
  O      -3.959983     -2.748932      6.344841
  C      -6.578489     -0.121146      7.667335
  O      -7.594505      0.396726      8.028060
  Cl     -5.093612     -0.138184      8.655969
  C      -7.332812     -3.735411      5.017969
  C      -3.164270     -5.939532      6.433961
  C      -2.091803     -5.920929      7.348001
  C      -2.331663     -5.780171      8.714166
  C      -3.638984     -5.648853      9.174347
  F      -3.839323     -5.448640     10.491455
  C      -4.736747     -5.746325      8.302684
  C      -6.152679     -5.607415      8.663639
  O      -7.083553     -5.965321      7.943900
  C      -6.651408     -4.951934      9.954463
  O      -6.677896     -5.492072     11.031166
  C      -7.326917     -3.576852      9.664922
  O      -7.291934     -3.046736      8.587583
  Cl     -8.087465     -2.862979     11.078406
  C      -4.464902     -5.926893      6.938292
  H      -1.435748     -1.537507      2.149459
  H      -1.785877      0.938990      2.098046
  H      -5.680527     -2.109389      2.626553
  H      -8.148165     -6.845546      3.912829
  H     -10.319243     -6.247782      4.884248
  H      -6.524429     -3.004966      5.027941
  H      -1.063720     -5.955134      6.983547
  H      -1.511535     -5.728955      9.430534
  H      -5.309271     -6.002477      6.253763
  N      -4.116211     -3.368314      5.328900
  N      -5.416578     -0.660086      5.544365
  H      -7.357507     -1.024281      5.807620
  H      -4.611620     -0.141585      5.921779
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.411957785652
  N      -3.370216     -3.406001      2.504225
  C      -2.924140     -4.041402      1.254990
  C      -2.571390     -5.494712      1.520468
  N      -3.573551     -6.110619      2.430967
  C      -4.878190     -6.359882      1.769414
  C      -6.004298     -6.420222      2.792368
  N      -5.962538     -5.257289      3.701598
  Mo     -4.060345     -4.548181      3.974814
  N      -3.021727     -5.880642      5.032670
  C      -2.220125     -6.884727      4.325200
  C      -3.025147     -7.321260      3.105660
  H      -2.023911     -7.754059      4.971313
  H      -1.239585     -6.475254      4.026374
  H      -3.873702     -7.931200      3.441537
  H      -2.427946     -7.917638      2.396004
  H      -6.950701     -6.435884      2.225939
  H      -5.958372     -7.364315      3.366231
  H      -5.064651     -5.526026      1.078910
  H      -4.848536     -7.291339      1.178152
  H      -2.036419     -3.527682      0.848506
  H      -3.712963     -3.949125      0.485042
  H      -1.602368     -5.544110      2.036817
  H      -2.490562     -6.069441      0.582535
  C      -3.535062     -2.000769      2.422129
  C      -2.438247     -1.130123      2.257640
  C      -2.619238      0.250458      2.235044
  C      -3.905742      0.761556      2.366866
  F      -4.068953      2.105834      2.382821
  C      -5.025013     -0.068414      2.509690
  C      -6.386601      0.436302      2.722835
  O      -7.355996     -0.269274      2.991551
  C      -6.729107      1.924512      2.554676
  O      -7.019105      2.394003      1.482141
  C      -6.814193      2.705463      3.891859
  O      -6.441618      2.243268      4.932784
  Cl     -7.456686      4.336397      3.710063
  C      -4.812529     -1.456274      2.522507
  C      -7.158034     -4.961275      4.338245
  C      -8.263174     -5.865572      4.333184
  C      -9.504519     -5.550771      4.876865
  C      -9.706556     -4.314293      5.452426
  F     -10.894394     -3.974274      5.962188
  C      -8.616807     -3.387227      5.523785
  C      -8.979661     -2.228878      6.194229
  O      -9.557577     -1.433257      6.777518
  C      -6.407434     -0.740514      6.330719
  O      -3.987817     -2.755184      6.343516
  C      -6.592251     -0.110792      7.680944
  O      -7.616908      0.383735      8.049904
  Cl     -5.103041     -0.103959      8.666061
  C      -7.345559     -3.747119      5.013859
  C      -3.166062     -5.950067      6.431832
  C      -2.088271     -5.924152      7.339418
  C      -2.319115     -5.778021      8.706504
  C      -3.623221     -5.647487      9.175009
  F      -3.815100     -5.442578     10.492597
  C      -4.726557     -5.750648      8.311378
  C      -6.139668     -5.606282      8.681791
  O      -7.076422     -5.975551      7.975997
  C      -6.627341     -4.924914      9.963805
  O      -6.645898     -5.440455     11.052527
  C      -7.285158     -3.546267      9.653367
  O      -7.242605     -3.035431      8.567610
  Cl     -8.029075     -2.795435     11.055698
  C      -4.463742     -5.937950      6.945514
  H      -1.430693     -1.542062      2.179445
  H      -1.777085      0.935196      2.134875
  H      -5.678953     -2.109535      2.630877
  H      -8.150709     -6.855485      3.895433
  H     -10.328231     -6.264912      4.856620
  H      -6.539823     -3.014101      5.032173
  H      -1.062547     -5.957959      6.968425
  H      -1.494262     -5.722379      9.417079
  H      -5.312555     -6.017346      6.266949
  N      -4.132884     -3.379637      5.329220
  N      -5.415464     -0.637757      5.561899
  H      -7.355817     -1.021101      5.819594
  H      -4.614756     -0.123580      5.954629
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.413518864713
  N      -3.369942     -3.410258      2.513096
  C      -2.923843     -4.039854      1.260922
  C      -2.574147     -5.495169      1.519172
  N      -3.578082     -6.114074      2.425736
  C      -4.882444     -6.358543      1.761829
  C      -6.010007     -6.422536      2.783189
  N      -5.968767     -5.263517      3.697618
  Mo     -4.065520     -4.558451      3.975687
  N      -3.026780     -5.893859      5.028919
  C      -2.227036     -6.897491      4.318503
  C      -3.031707     -7.327877      3.096465
  H      -2.034053     -7.769672      4.961767
  H      -1.244924     -6.489735      4.022313
  H      -3.881298     -7.938195      3.429058
  H      -2.434421     -7.922293      2.385222
  H      -6.955685     -6.435105      2.215394
  H      -5.965456     -7.369318      3.352736
  H      -5.066977     -5.520984      1.075295
  H      -4.853556     -7.287046      1.165875
  H      -2.034748     -3.525589      0.858179
  H      -3.711646     -3.941861      0.490635
  H      -1.605696     -5.548962      2.036119
  H      -2.493562     -6.065118      0.578313
  C      -3.532392     -2.004250      2.438205
  C      -2.433991     -1.134287      2.281797
  C      -2.613633      0.246563      2.263592
  C      -3.900268      0.758419      2.391479
  F      -4.062386      2.102746      2.411317
  C      -5.020758     -0.071045      2.527391
  C      -6.382679      0.434425      2.735998
  O      -7.352555     -0.269850      3.006516
  C      -6.726081      1.920748      2.555528
  O      -7.000438      2.383385      1.475826
  C      -6.832644      2.709038      3.886657
  O      -6.472546      2.254929      4.935400
  Cl     -7.479202      4.336587      3.685840
  C      -4.809662     -1.458980      2.536440
  C      -7.163869     -4.971285      4.336315
  C      -8.268127     -5.877026      4.326364
  C      -9.511578     -5.566141      4.867514
  C      -9.716461     -4.332009      5.446638
  F     -10.905945     -3.993767      5.953962
  C      -8.627362     -3.404791      5.524973
  C      -8.992221     -2.250787      6.199098
  O      -9.559694     -1.447455      6.781100
  C      -6.402417     -0.722751      6.350691
  O      -4.006357     -2.765773      6.344566
  C      -6.592944     -0.105173      7.705031
  O      -7.624854      0.365687      8.084515
  Cl     -5.097411     -0.073466      8.682816
  C      -7.353665     -3.760364      5.017522
  C      -3.163731     -5.960059      6.429027
  C      -2.081713     -5.925945      7.331056
  C      -2.306989     -5.771485      8.698167
  C      -3.609523     -5.639411      9.170764
  F      -3.796847     -5.425864     10.487621
  C      -4.716180     -5.751294      8.312406
  C      -6.127736     -5.600451      8.685671
  O      -7.067595     -5.988740      7.994632
  C      -6.607926     -4.875455      9.946767
  O      -6.625368     -5.353696     11.052274
  C      -7.270959     -3.509606      9.589818
  O      -7.231789     -3.036020      8.486276
  Cl     -8.016537     -2.713478     10.965370
  C      -4.459258     -5.948870      6.947066
  H      -1.426607     -1.547119      2.206166
  H      -1.770408      0.930879      2.169736
  H      -5.677140     -2.111727      2.639686
  H      -8.152848     -6.865441      3.886013
  H     -10.334238     -6.281326      4.842256
  H      -6.549473     -3.025843      5.042821
  H      -1.057656     -5.958927      6.955408
  H      -1.479363     -5.709429      9.404982
  H      -5.310456     -6.032772      6.271905
  N      -4.144030     -3.393095      5.331693
  N      -5.405604     -0.618053      5.587006
  H      -7.344718     -1.018801      5.842612
  H      -4.608090     -0.109140      5.993718
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.414998406896
  N      -3.369326     -3.414232      2.522797
  C      -2.920919     -4.038149      1.268556
  C      -2.574942     -5.495622      1.520184
  N      -3.582547     -6.117289      2.420813
  C      -4.885317     -6.356474      1.751956
  C      -6.016206     -6.423931      2.769433
  N      -5.976726     -5.269001      3.689204
  Mo     -4.072829     -4.568388      3.976150
  N      -3.036062     -5.907213      5.026200
  C      -2.237498     -6.910554      4.313910
  C      -3.040038     -7.334506      3.088249
  H      -2.048965     -7.785664      4.954540
  H      -1.253235     -6.504878      4.021829
  H      -3.891482     -7.944795      3.416167
  H      -2.441796     -7.927193      2.376355
  H      -6.960084     -6.432935      2.198506
  H      -5.974506     -7.373471      3.334611
  H      -5.066360     -5.514998      1.069290
  H      -4.856207     -7.281872      1.151177
  H      -2.029579     -3.523547      0.871276
  H      -3.706194     -3.934291      0.496447
  H      -1.608040     -5.554087      2.039487
  H      -2.492962     -6.060752      0.576543
  C      -3.529236     -2.007508      2.455013
  C      -2.429141     -1.138225      2.308012
  C      -2.607358      0.242888      2.294612
  C      -3.894138      0.755600      2.417693
  F      -4.054895      2.099973      2.442161
  C      -5.016034     -0.073306      2.545382
  C      -6.378522      0.432706      2.748848
  O      -7.349201     -0.271057      3.018000
  C      -6.723398      1.916514      2.552777
  O      -6.983583      2.369402      1.465379
  C      -6.859419      2.712852      3.876217
  O      -6.513468      2.269616      4.934192
  Cl     -7.516963      4.333383      3.652377
  C      -4.806380     -1.461335      2.550099
  C      -7.172688     -4.980039      4.327325
  C      -8.276655     -5.886366      4.310156
  C      -9.522926     -5.578386      4.846612
  C      -9.730708     -4.346428      5.429009
  F     -10.922468     -4.008972      5.931760
  C      -8.641759     -3.419987      5.516463
  C      -9.008165     -2.268935      6.193123
  O      -9.564985     -1.457046      6.772682
  C      -6.399432     -0.702934      6.365995
  O      -4.028807     -2.776331      6.346366
  C      -6.597685     -0.097592      7.724283
  O      -7.636842      0.349217      8.112792
  Cl     -5.098374     -0.043101      8.698292
  C      -7.365051     -3.772054      5.013733
  C      -3.164917     -5.970826      6.427358
  C      -2.077156     -5.929698      7.322050
  C      -2.293302     -5.768661      8.689819
  C      -3.592764     -5.635851      9.170157
  F      -3.772159     -5.416436     10.487139
  C      -4.704810     -5.754123      8.319786
  C      -6.113492     -5.596437      8.700998
  O      -7.058819     -6.002029      8.027988
  C      -6.582105     -4.834951      9.945173
  O      -6.595000     -5.279508     11.064581
  C      -7.234640     -3.473715      9.552565
  O      -7.193666     -3.032048      8.435729
  Cl     -7.969351     -2.632307     10.905970
  C      -4.457219     -5.959833      6.953759
  H      -1.421863     -1.551923      2.235754
  H      -1.762947      0.926722      2.208162
  H      -5.675014     -2.113565      2.647142
  H      -8.158585     -6.873245      3.867132
  H     -10.345041     -6.293924      4.814747
  H      -6.561195     -3.037688      5.047559
  H      -1.055636     -5.962578      6.939557
  H      -1.461088     -5.701941      9.390802
  H      -5.312622     -6.047166      6.284285
  N      -4.158592     -3.405850      5.334125
  N      -5.395972     -0.597181      5.609898
  H      -7.334897     -1.012788      5.858509
  H      -4.602270     -0.094500      6.032274
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.416395392461
  N      -3.370247     -3.418238      2.532204
  C      -2.918454     -4.036695      1.276477
  C      -2.575363     -5.495889      1.522318
  N      -3.586697     -6.120502      2.416763
  C      -4.887329     -6.355534      1.742294
  C      -6.021989     -6.426813      2.755369
  N      -5.985312     -5.275643      3.679994
  Mo     -4.081459     -4.578075      3.976676
  N      -3.045885     -5.919156      5.024243
  C      -2.247646     -6.922005      4.310664
  C      -3.047541     -7.340575      3.081492
  H      -2.063075     -7.799555      4.949136
  H      -1.261462     -6.517902      4.022679
  H      -3.900566     -7.951109      3.404855
  H      -2.447916     -7.931509      2.369303
  H      -6.963817     -6.432977      2.180947
  H      -5.982867     -7.378850      3.316550
  H      -5.065095     -5.510478      1.063207
  H      -4.856931     -7.277955      1.136999
  H      -2.025032     -3.521357      0.884906
  H      -3.700864     -3.927875      0.502140
  H      -1.610246     -5.558199      2.044448
  H      -2.491164     -6.056617      0.576253
  C      -3.528890     -2.011050      2.470628
  C      -2.427939     -1.141521      2.332261
  C      -2.605814      0.239685      2.322628
  C      -3.893022      0.752327      2.440755
  F      -4.053814      2.096587      2.468618
  C      -5.015567     -0.076690      2.560761
  C      -6.378512      0.429927      2.758813
  O      -7.349257     -0.271798      3.033221
  C      -6.723261      1.912410      2.553306
  O      -6.962205      2.361486      1.459388
  C      -6.876475      2.715624      3.870460
  O      -6.543268      2.279122      4.935033
  Cl     -7.527739      4.336496      3.628168
  C      -4.806369     -1.464768      2.562138
  C      -7.182599     -4.990193      4.316838
  C      -8.286308     -5.896949      4.292374
  C      -9.535371     -5.591608      4.824156
  C      -9.745821     -4.361944      5.410132
  F     -10.939658     -4.025176      5.908645
  C      -8.656937     -3.436561      5.506714
  C      -9.023435     -2.288290      6.186278
  O      -9.568748     -1.468061      6.764235
  C      -6.395484     -0.683949      6.382443
  O      -4.051116     -2.788062      6.348522
  C      -6.601589     -0.092605      7.745272
  O      -7.647670      0.329651      8.142456
  Cl     -5.099344     -0.014859      8.715916
  C      -7.377595     -3.785110      5.008075
  C      -3.165952     -5.979476      6.426448
  C      -2.072176     -5.930197      7.313271
  C      -2.278752     -5.762824      8.681699
  C      -3.575082     -5.630378      9.170149
  F      -3.746504     -5.405359     10.487259
  C      -4.692581     -5.755804      8.328151
  C      -6.098330     -5.592588      8.717915
  O      -7.048934     -6.014370      8.062982
  C      -6.555076     -4.792078      9.942381
  O      -6.564882     -5.201126     11.075124
  C      -7.201463     -3.439260      9.511338
  O      -7.160682     -3.031823      8.381216
  Cl     -7.926882     -2.552827     10.839887
  C      -4.454776     -5.969587      6.961511
  H      -1.420445     -1.555251      2.263391
  H      -1.760807      0.923581      2.242804
  H      -5.675671     -2.117023      2.653134
  H      -8.165577     -6.882296      3.846672
  H     -10.357017     -6.307356      4.785671
  H      -6.573668     -3.051508      5.050550
  H      -1.053380     -5.962065      6.923520
  H      -1.441797     -5.690785      9.376478
  H      -5.314489     -6.061112      6.298069
  N      -4.174324     -3.418636      5.336363
  N      -5.385348     -0.576636      5.634388
  H      -7.324264     -1.006462      5.874846
  H      -4.595596     -0.080718      6.072679
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.417712567530
  N      -3.368736     -3.422657      2.541872
  C      -2.913154     -4.036087      1.285029
  C      -2.574572     -5.497404      1.525317
  N      -3.591038     -6.123986      2.412666
  C      -4.889127     -6.353351      1.731425
  C      -6.028488     -6.427139      2.738970
  N      -5.993906     -5.279881      3.668506
  Mo     -4.089605     -4.587574      3.976913
  N      -3.057324     -5.932074      5.022523
  C      -2.260170     -6.935313      4.308092
  C      -3.057172     -7.347514      3.074987
  H      -2.080993     -7.815535      4.944452
  H      -1.271426     -6.533979      4.024819
  H      -3.912729     -7.957180      3.393303
  H      -2.456439     -7.937477      2.362917
  H      -6.967757     -6.429203      2.160266
  H      -5.993641     -7.381714      3.296134
  H      -5.062086     -5.504431      1.055935
  H      -4.857880     -7.272737      1.121562
  H      -2.016842     -3.520936      0.899906
  H      -3.691956     -3.921559      0.507872
  H      -1.611728     -5.564593      2.050984
  H      -2.487933     -6.053729      0.576871
  C      -3.525397     -2.014968      2.486987
  C      -2.423529     -1.145449      2.357422
  C      -2.601204      0.235891      2.353052
  C      -3.888823      0.748491      2.467778
  F      -4.049225      2.092595      2.501608
  C      -5.011979     -0.080848      2.580087
  C      -6.375877      0.424388      2.775068
  O      -7.346264     -0.278878      3.047013
  C      -6.725030      1.902916      2.550965
  O      -6.952120      2.339137      1.449281
  C      -6.916081      2.713973      3.858184
  O      -6.599481      2.290643      4.933010
  Cl     -7.589541      4.321942      3.589490
  C      -4.803007     -1.468677      2.576007
  C      -7.192675     -4.996285      4.302839
  C      -8.297670     -5.901419      4.270059
  C      -9.549253     -5.596576      4.796675
  C      -9.760499     -4.369099      5.386711
  F     -10.955974     -4.030937      5.880544
  C      -8.670186     -3.446774      5.493082
  C      -9.034005     -2.300090      6.175378
  O      -9.565812     -1.470626      6.751956
  C      -6.384117     -0.661646      6.398026
  O      -4.070156     -2.800377      6.351472
  C      -6.598569     -0.085285      7.765579
  O      -7.651053      0.312842      8.170482
  Cl     -5.095160      0.011941      8.735382
  C      -7.388669     -3.793829      4.998830
  C      -3.168345     -5.989055      6.425645
  C      -2.068270     -5.933335      7.304216
  C      -2.264474     -5.760497      8.673459
  C      -3.557277     -5.627451      9.170713
  F      -3.720120     -5.398017     10.488185
  C      -4.680581     -5.757599      8.337437
  C      -6.083055     -5.587560      8.736513
  O      -7.039295     -6.025516      8.101237
  C      -6.526852     -4.754091      9.944189
  O      -6.530494     -5.131481     11.087799
  C      -7.165210     -3.407452      9.482163
  O      -7.126503     -3.029802      8.341460
  Cl     -7.876602     -2.481407     10.790204
  C      -4.453292     -5.978764      6.970194
  H      -1.415854     -1.559190      2.291267
  H      -1.755656      0.919908      2.280273
  H      -5.672790     -2.121188      2.660824
  H      -8.175849     -6.885280      3.821366
  H     -10.371639     -6.311032      4.750831
  H      -6.583025     -3.062905      5.050693
  H      -1.052439     -5.965121      6.906793
  H      -1.422411     -5.684707      9.361630
  H      -5.317699     -6.072972      6.313200
  N      -4.188179     -3.430955      5.338885
  N      -5.366496     -0.554032      5.659277
  H      -7.306378     -0.994177      5.889339
  H      -4.580375     -0.066614      6.113964
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.418956893012
  N      -3.368624     -3.427116      2.549734
  C      -2.907888     -4.036357      1.292775
  C      -2.572753     -5.499226      1.529222
  N      -3.594455     -6.127594      2.409416
  C      -4.889363     -6.352739      1.720710
  C      -6.033977     -6.428784      2.722092
  N      -6.002546     -5.284623      3.655478
  Mo     -4.098582     -4.596125      3.976294
  N      -3.069127     -5.942259      5.021460
  C      -2.272163     -6.946200      4.307483
  C      -3.065531     -7.353681      3.070589
  H      -2.098179     -7.828300      4.942708
  H      -1.280973     -6.547416      4.028962
  H      -3.923440     -7.962542      3.384122
  H      -2.463181     -7.943058      2.359396
  H      -6.970354     -6.427708      2.138640
  H      -6.003247     -7.385355      3.276099
  H      -5.057609     -5.500655      1.048042
  H      -4.856167     -7.269567      1.107109
  H      -2.008924     -3.521031      0.914162
  H      -3.682682     -3.917640      0.512250
  H      -1.612492     -5.570049      2.059073
  H      -2.482653     -6.052076      0.579070
  C      -3.525187     -2.019247      2.499916
  C      -2.423686     -1.148271      2.377841
  C      -2.602904      0.232938      2.376922
  C      -3.891420      0.744037      2.487742
  F      -4.053521      2.087776      2.525153
  C      -5.014055     -0.086711      2.593397
  C      -6.379009      0.416953      2.784313
  O      -7.347900     -0.285826      3.063118
  C      -6.730777      1.893097      2.549315
  O      -6.935406      2.324323      1.441205
  C      -6.943682      2.711404      3.848412
  O      -6.641021      2.296857      4.930367
  Cl     -7.612126      4.318136      3.558042
  C      -4.803701     -1.474238      2.585757
  C      -7.203220     -5.002636      4.286468
  C      -8.309607     -5.905888      4.245638
  C      -9.563563     -5.601004      4.767187
  C      -9.775322     -4.375609      5.361161
  F     -10.972162     -4.035833      5.850692
  C      -8.683457     -3.456585      5.476735
  C      -9.043117     -2.310992      6.161560
  O      -9.560732     -1.472420      6.737190
  C      -6.371121     -0.637986      6.412783
  O      -4.089075     -2.811479      6.352917
  C      -6.594176     -0.078362      7.785631
  O      -7.653037      0.294867      8.197533
  Cl     -5.090835      0.038634      8.755615
  C      -7.400244     -3.802379      4.986357
  C      -3.170614     -5.994519      6.425554
  C      -2.064088     -5.931524      7.295475
  C      -2.249560     -5.753837      8.665572
  C      -3.538677     -5.621729      9.172342
  F      -3.692426     -5.389207     10.490398
  C      -4.667972     -5.756574      8.348160
  C      -6.067455     -5.582927      8.757330
  O      -7.028379     -6.032635      8.138124
  C      -6.499955     -4.724744      9.952237
  O      -6.498429     -5.078870     11.103181
  C      -7.136865     -3.385018      9.468302
  O      -7.103045     -3.029447      8.320324
  Cl     -7.840545     -2.433699     10.761663
  C      -4.451348     -5.984141      6.980312
  H      -1.415303     -1.560706      2.314516
  H      -1.757719      0.917992      2.309888
  H      -5.673194     -2.127904      2.664703
  H      -8.186959     -6.888440      3.794267
  H     -10.386805     -6.313980      4.714301
  H      -6.592937     -3.074393      5.047452
  H      -1.051380     -5.962685      6.890094
  H      -1.402186     -5.674110      9.346739
  H      -5.320674     -6.081917      6.330271
  N      -4.203023     -3.441592      5.339673
  N      -5.345932     -0.529477      5.683805
  H      -7.287119     -0.979721      5.902445
  H      -4.563655     -0.050996      6.155068
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.420149298155
  N      -3.366177     -3.432014      2.556407
  C      -2.900320     -4.037990      1.299819
  C      -2.569788     -5.502557      1.533304
  N      -3.597550     -6.131549      2.406228
  C      -4.889139     -6.351613      1.709614
  C      -6.039478     -6.428267      2.704254
  N      -6.010215     -5.286865      3.640939
  Mo     -4.106143     -4.603964      3.974887
  N      -3.081061     -5.952094      5.020461
  C      -2.285084     -6.957875      4.307620
  C      -3.074883     -7.360360      3.066935
  H      -2.117412     -7.841746      4.942109
  H      -1.290993     -6.562790      4.034004
  H      -3.935842     -7.967313      3.375808
  H      -2.471389     -7.950148      2.357053
  H      -6.972692     -6.423247      2.115706
  H      -6.014144     -7.386574      3.255548
  H      -5.051594     -5.496503      1.039387
  H      -4.854507     -7.266165      1.092717
  H      -1.998263     -3.523362      0.927702
  H      -3.670799     -3.915032      0.515689
  H      -1.612388     -5.577488      2.067697
  H      -2.476261     -6.052445      0.581765
  C      -3.522683     -2.024042      2.511433
  C      -2.422067     -1.151277      2.395573
  C      -2.603635      0.229737      2.398866
  C      -3.893136      0.738762      2.508124
  F      -4.057330      2.081990      2.550963
  C      -5.014697     -0.094046      2.608547
  C      -6.380929      0.406216      2.798620
  O      -7.347146     -0.298484      3.082300
  C      -6.739298      1.877627      2.545924
  O      -6.928347      2.296824      1.430381
  C      -6.987392      2.704375      3.833213
  O      -6.702034      2.303453      4.924796
  Cl     -7.671813      4.299375      3.514554
  C      -4.802172     -1.480975      2.595922
  C      -7.212517     -5.004638      4.267964
  C      -8.321804     -5.904008      4.218995
  C      -9.577453     -5.597038      4.735929
  C      -9.787688     -4.373583      5.334233
  F     -10.985113     -4.030340      5.819924
  C      -8.692875     -3.459610      5.458459
  C      -9.045549     -2.314021      6.145389
  O      -9.546608     -1.465468      6.720278
  C      -6.348605     -0.610067      6.425844
  O      -4.102754     -2.821814      6.353250
  C      -6.579995     -0.067613      7.803930
  O      -7.644620      0.282832      8.220949
  Cl     -5.078049      0.066816      8.775568
  C      -7.408642     -3.806146      4.971381
  C      -3.173216     -5.998748      6.425411
  C      -2.060702     -5.929960      7.287217
  C      -2.236261     -5.747831      8.658056
  C      -3.521852     -5.616040      9.173733
  F      -3.666976     -5.381033     10.492371
  C      -4.656721     -5.754208      8.357962
  C      -6.053624     -5.578926      8.776639
  O      -7.018041     -6.038492      8.170847
  C      -6.477540     -4.706568      9.964604
  O      -6.466543     -5.046500     11.119751
  C      -7.118310     -3.371910      9.471193
  O      -7.091545     -3.026750      8.319881
  Cl     -7.814214     -2.409878     10.760727
  C      -4.449819     -5.987116      6.989732
  H      -1.412852     -1.561878      2.333759
  H      -1.759258      0.916259      2.336833
  H      -5.670842     -2.136359      2.669758
  H      -8.200127     -6.885358      3.764709
  H     -10.402686     -6.307150      4.676008
  H      -6.598507     -3.082243      5.041716
  H      -1.050931     -5.961176      6.874560
  H      -1.383963     -5.665076      9.332680
  H      -5.323760     -6.087766      6.346220
  N      -4.214436     -3.450950      5.339303
  N      -5.315678     -0.501922      5.707094
  H      -7.258992     -0.958886      5.913758
  H      -4.536752     -0.033758      6.194564
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.421311937284
  N      -3.362493     -3.437432      2.562397
  C      -2.891366     -4.040472      1.306526
  C      -2.565512     -5.506522      1.537691
  N      -3.599421     -6.135730      2.403513
  C      -4.887754     -6.350662      1.699123
  C      -6.043840     -6.427144      2.687063
  N      -6.016121     -5.288310      3.626731
  Mo     -4.111806     -4.611623      3.973655
  N      -3.091291     -5.961703      5.019861
  C      -2.296624     -6.969708      4.308320
  C      -3.083137     -7.367187      3.064050
  H      -2.135509     -7.855259      4.942203
  H      -1.299579     -6.578690      4.039465
  H      -3.947318     -7.971751      3.368619
  H      -2.478871     -7.957843      2.355551
  H      -6.973879     -6.417877      2.093503
  H      -6.024328     -7.387001      3.235908
  H      -5.044188     -5.492745      1.031080
  H      -4.851869     -7.263155      1.079278
  H      -1.986296     -3.526692      0.940638
  H      -3.657565     -3.913770      0.518812
  H      -1.611066     -5.585404      2.076736
  H      -2.468476     -6.053842      0.585020
  C      -3.520812     -2.029623      2.521956
  C      -2.422917     -1.153134      2.410134
  C      -2.609612      0.227348      2.417683
  C      -3.900864      0.731914      2.527550
  F      -4.069735      2.074264      2.575828
  C      -5.019567     -0.105081      2.624764
  C      -6.387824      0.388722      2.816278
  O      -7.348888     -0.319793      3.108431
  C      -6.756545      1.854276      2.546510
  O      -6.927352      2.262450      1.423876
  C      -7.038857      2.688993      3.821437
  O      -6.769076      2.302324      4.921954
  Cl     -7.734462      4.273486      3.474148
  C      -4.802175     -1.490894      2.606947
  C      -7.219669     -5.004606      4.249931
  C      -8.332976     -5.898589      4.193259
  C      -9.589361     -5.588312      4.707101
  C      -9.796280     -4.366951      5.310635
  F     -10.993303     -4.019381      5.794150
  C      -8.697647     -3.459165      5.442289
  C      -9.040780     -2.312843      6.131349
  O      -9.522839     -1.453821      6.706224
  C      -6.316533     -0.580031      6.441127
  O      -4.110339     -2.832514      6.354127
  C      -6.555562     -0.055600      7.824893
  O      -7.625555      0.272548      8.246331
  Cl     -5.056182      0.091174      8.799951
  C      -7.413200     -3.807713      4.956847
  C      -3.175088     -6.001991      6.425578
  C      -2.058045     -5.928737      7.281016
  C      -2.226812     -5.742156      8.652186
  C      -3.509993     -5.609552      9.173885
  F      -3.648893     -5.370820     10.492539
  C      -4.648799     -5.750526      8.364031
  C      -6.044267     -5.573432      8.787757
  O      -7.010353     -6.038773      8.189445
  C      -6.463857     -4.688823      9.968027
  O      -6.446377     -5.017926     11.126296
  C      -7.106907     -3.357593      9.466760
  O      -7.085487     -3.018654      8.313422
  Cl     -7.798196     -2.389268     10.754683
  C      -4.448555     -5.988626      6.996145
  H      -1.412180     -1.559910      2.348086
  H      -1.767500      0.916949      2.358976
  H      -5.668613     -2.149692      2.676531
  H      -8.213944     -6.878644      3.735423
  H     -10.417347     -6.294634      4.640663
  H      -6.599478     -3.088823      5.036122
  H      -1.050401     -5.960384      6.863215
  H      -1.371099     -5.656615      9.322119
  H      -5.325663     -6.091610      6.357139
  N      -4.222009     -3.459740      5.339221
  N      -5.276069     -0.472553      5.732419
  H      -7.222110     -0.933982      5.927388
  H      -4.499956     -0.015763      6.235522
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.422454436921
  N      -3.356516     -3.442932      2.567148
  C      -2.879457     -4.043818      1.312739
  C      -2.558875     -5.511343      1.542738
  N      -3.599824     -6.139754      2.401036
  C      -4.884558     -6.348890      1.688180
  C      -6.047067     -6.423737      2.668651
  N      -6.020308     -5.287173      3.610830
  Mo     -4.115588     -4.618216      3.971869
  N      -3.101374     -5.970888      5.019719
  C      -2.308497     -6.981860      4.310141
  C      -3.091351     -7.374017      3.062006
  H      -2.155076     -7.869104      4.943627
  H      -1.308054     -6.595846      4.046562
  H      -3.959458     -7.975267      3.361991
  H      -2.486481     -7.966306      2.355396
  H      -6.973484     -6.409496      2.069509
  H      -6.034691     -7.384914      3.215408
  H      -5.033853     -5.488384      1.021867
  H      -4.847684     -7.259643      1.065867
  H      -1.971070     -3.531387      0.953252
  H      -3.640889     -3.913785      0.520949
  H      -1.607847     -5.594291      2.087158
  H      -2.457883     -6.056719      0.589362
  C      -3.518098     -2.035551      2.530659
  C      -2.424601     -1.153604      2.420837
  C      -2.618972      0.226023      2.431951
  C      -3.912635      0.724036      2.543877
  F      -4.088410      2.065173      2.597179
  C      -5.026857     -0.118998      2.640131
  C      -6.397891      0.365437      2.834891
  O      -7.351055     -0.348527      3.140251
  C      -6.780971      1.823336      2.546040
  O      -6.937028      2.217845      1.416334
  C      -7.101109      2.665827      3.806670
  O      -6.847040      2.295352      4.916301
  Cl     -7.816730      4.234588      3.428736
  C      -4.802142     -1.503213      2.617571
  C      -7.225077     -5.000102      4.229386
  C      -8.343654     -5.886920      4.164733
  C      -9.600225     -5.571525      4.675626
  C      -9.802205     -4.351947      5.284344
  F     -10.998277     -3.998520      5.765855
  C      -8.698709     -3.451787      5.422975
  C      -9.030304     -2.303353      6.112951
  O      -9.491305     -1.432825      6.687104
  C      -6.275919     -0.545045      6.454029
  O      -4.114025     -2.840968      6.354178
  C      -6.522679     -0.037863      7.843272
  O      -7.597350      0.271920      8.266732
  Cl     -5.026745      0.119837      8.822668
  C      -7.414530     -3.804221      4.939199
  C      -3.177944     -6.005006      6.426187
  C      -2.057009     -5.930356      7.276228
  C      -2.219859     -5.740771      8.647815
  C      -3.500584     -5.606099      9.175047
  F      -3.633316     -5.365328     10.493953
  C      -4.643063     -5.746296      8.370233
  C      -6.036999     -5.565853      8.798251
  O      -7.005306     -6.032119      8.204177
  C      -6.451957     -4.681745      9.979606
  O      -6.433036     -5.014725     11.136858
  C      -7.098624     -3.350664      9.483388
  O      -7.079265     -3.005722      8.332163
  Cl     -7.793727     -2.392554     10.777972
  C      -4.448729     -5.987779      7.002317
  H      -1.411714     -1.554716      2.357272
  H      -1.780449      0.920136      2.374914
  H      -5.665091     -2.166890      2.683757
  H      -8.228739     -6.865758      3.703161
  H     -10.431886     -6.272880      4.602732
  H      -6.596454     -3.091476      5.027336
  H      -1.051183     -5.964283      6.854291
  H      -1.361101     -5.655022      9.313811
  H      -5.328730     -6.091093      6.367241
  N      -4.226692     -3.466297      5.338181
  N      -5.227722     -0.439453      5.756115
  H      -7.177312     -0.902225      5.937804
  H      -4.454300      0.004987      6.274751
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.423570331141
  N      -3.348657     -3.448924      2.572539
  C      -2.865871     -4.047230      1.319536
  C      -2.550489     -5.516040      1.548302
  N      -3.598274     -6.143708      2.399254
  C      -4.879719     -6.346691      1.678430
  C      -6.048383     -6.419620      2.651868
  N      -6.021732     -5.285573      3.596715
  Mo     -4.116412     -4.625299      3.971466
  N      -3.108554     -5.981522      5.020373
  C      -2.317813     -6.995158      4.312068
  C      -3.097493     -7.381149      3.060134
  H      -2.172057     -7.884458      4.944561
  H      -1.314058     -6.614197      4.053643
  H      -3.969597     -7.978833      3.355661
  H      -2.492496     -7.975016      2.354962
  H      -6.971315     -6.399854      2.047491
  H      -6.043370     -7.382169      3.196325
  H      -5.021883     -5.483562      1.014000
  H      -4.842264     -7.255665      1.053594
  H      -1.954426     -3.536037      0.966088
  H      -3.622846     -3.914102      0.523986
  H      -1.602866     -5.603062      2.097969
  H      -2.445657     -6.059476      0.594233
  C      -3.516017     -2.042345      2.540323
  C      -2.429569     -1.152264      2.429205
  C      -2.635302      0.225975      2.444432
  C      -3.932183      0.714148      2.562469
  F      -4.118163      2.053481      2.621658
  C      -5.039390     -0.137791      2.661254
  C      -6.413666      0.333180      2.864724
  O      -7.355545     -0.389467      3.185448
  C      -6.816912      1.781132      2.556161
  O      -6.960701      2.160984      1.419750
  C      -7.173850      2.630807      3.801876
  O      -6.931294      2.278428      4.919850
  Cl     -7.913639      4.180828      3.393570
  C      -4.803854     -1.519663      2.632776
  C      -7.227184     -4.994016      4.211187
  C      -8.352007     -5.872215      4.138918
  C      -9.607751     -5.550802      4.648624
  C      -9.802904     -4.333372      5.263758
  F     -10.997015     -3.973454      5.745200
  C      -8.693784     -3.441921      5.408193
  C      -9.011487     -2.291227      6.099237
  O      -9.448280     -1.408757      6.673416
  C      -6.224091     -0.509440      6.471311
  O      -4.110507     -2.851488      6.355934
  C      -6.477602     -0.020174      7.866432
  O      -7.556445      0.272332      8.291572
  Cl     -4.985588      0.142162      8.851341
  C      -7.410773     -3.799356      4.924146
  C      -3.180497     -6.009655      6.427392
  C      -2.058643     -5.935726      7.275886
  C      -2.221517     -5.742661      8.647147
  C      -3.502045     -5.603679      9.174016
  F      -3.634031     -5.359028     10.492286
  C      -4.644945     -5.743281      8.369529
  C      -6.038836     -5.557590      8.794758
  O      -7.007813     -6.021091      8.199191
  C      -6.453089     -4.664953      9.969048
  O      -6.430876     -4.992165     11.128072
  C      -7.091250     -3.331306      9.467559
  O      -7.071575     -2.988089      8.315742
  Cl     -7.774408     -2.363304     10.762793
  C      -4.451081     -5.988504      7.002498
  H      -1.413695     -1.544935      2.361077
  H      -1.802392      0.926765      2.386587
  H      -5.661370     -2.190422      2.697273
  H      -8.242796     -6.849529      3.672627
  H     -10.443789     -6.246288      4.569777
  H      -6.587741     -3.093538      5.020673
  H      -1.052942     -5.972392      6.853950
  H      -1.362642     -5.656996      9.313014
  H      -5.331108     -6.091352      6.367298
  N      -4.226272     -3.473800      5.338693
  N      -5.168594     -0.405820      5.783598
  H      -7.122206     -0.867685      5.952623
  H      -4.397323      0.025316      6.316975
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.424644267700
  N      -3.341273     -3.454476      2.575943
  C      -2.851348     -4.051132      1.325430
  C      -2.540576     -5.520988      1.554583
  N      -3.595514     -6.147436      2.397855
  C      -4.873206     -6.344836      1.668622
  C      -6.048415     -6.415174      2.634564
  N      -6.022354     -5.283057      3.581351
  Mo     -4.116998     -4.631153      3.970315
  N      -3.116110     -5.990850      5.021566
  C      -2.327039     -7.007076      4.315253
  C      -3.102808     -7.387655      3.059328
  H      -2.189064     -7.898198      4.947035
  H      -1.319963     -6.631157      4.062284
  H      -3.978959     -7.981738      3.350134
  H      -2.497228     -7.983305      2.356163
  H      -6.967491     -6.390206      2.024493
  H      -6.051048     -7.378733      3.177234
  H      -5.008002     -5.479695      1.005339
  H      -4.834846     -7.252555      1.042051
  H      -1.936801     -3.541155      0.978306
  H      -3.603193     -3.916022      0.525341
  H      -1.596833     -5.611206      2.110366
  H      -2.430877     -6.063361      0.600453
  C      -3.515998     -2.049035      2.545917
  C      -2.437512     -1.150061      2.431232
  C      -2.654988      0.226537      2.448761
  C      -3.954833      0.704441      2.572999
  F      -4.151512      2.041897      2.635997
  C      -5.054557     -0.156502      2.676082
  C      -6.431249      0.302524      2.888844
  O      -7.362137     -0.426742      3.227228
  C      -6.851874      1.741418      2.563361
  O      -6.985056      2.108690      1.421478
  C      -7.238803      2.597201      3.795711
  O      -7.003693      2.261511      4.920199
  Cl     -7.997464      4.131068      3.361461
  C      -4.807960     -1.536253      2.643916
  C      -7.228957     -4.986379      4.190797
  C      -8.359662     -5.856139      4.110701
  C      -9.614777     -5.528658      4.618647
  C      -9.803446     -4.312848      5.239114
  F     -10.995894     -3.946335      5.719707
  C      -8.689089     -3.429732      5.389068
  C      -8.993593     -2.275457      6.078616
  O      -9.405905     -1.380328      6.650738
  C      -6.173199     -0.469946      6.484198
  O      -4.109394     -2.857630      6.355770
  C      -6.434397      0.003693      7.884226
  O      -7.517075      0.280696      8.309834
  Cl     -4.946652      0.170367      8.875481
  C      -7.407216     -3.792404      4.905993
  C      -3.184160     -6.013697      6.429193
  C      -2.060969     -5.942652      7.275743
  C      -2.222176     -5.747247      8.646998
  C      -3.501462     -5.603552      9.175402
  F      -3.630527     -5.357414     10.493674
  C      -4.645916     -5.739620      8.372506
  C      -6.038739     -5.547888      8.797827
  O      -7.010202     -6.005657      8.201228
  C      -6.449100     -4.660957      9.976792
  O      -6.431869     -4.998626     11.133029
  C      -7.084651     -3.324236      9.482938
  O      -7.061880     -2.973149      8.334000
  Cl     -7.775644     -2.366757     10.783129
  C      -4.454262     -5.986918      7.005360
  H      -1.418546     -1.533670      2.358102
  H      -1.828034      0.934162      2.388463
  H      -5.659832     -2.214130      2.707505
  H      -8.255723     -6.832001      3.640044
  H     -10.455011     -6.218377      4.534050
  H      -6.579735     -3.093444      5.010449
  H      -1.055763     -5.983858      6.853161
  H      -1.362371     -5.663959      9.311981
  H      -5.335174     -6.088074      6.371195
  N      -4.227030     -3.478235      5.337689
  N      -5.110019     -0.368486      5.807654
  H      -7.067816     -0.829173      5.961782
  H      -4.341766      0.049841      6.356066
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.425674526114
  N      -3.336571     -3.459693      2.579129
  C      -2.838786     -4.054627      1.331362
  C      -2.531142     -5.525128      1.561239
  N      -3.592344     -6.151302      2.396976
  C      -4.866237     -6.344797      1.659838
  C      -6.047522     -6.413711      2.618784
  N      -6.023186     -5.283378      3.567361
  Mo     -4.118701     -4.637735      3.969662
  N      -3.122786     -6.000097      5.023080
  C      -2.334019     -7.017504      4.318439
  C      -3.105815     -7.393773      3.058787
  H      -2.202061     -7.910239      4.949340
  H      -1.324395     -6.645037      4.070423
  H      -3.985053     -7.985451      3.345158
  H      -2.499138     -7.990316      2.357329
  H      -6.962901     -6.384776      2.003322
  H      -6.056384     -7.378180      3.159735
  H      -4.994994     -5.478121      0.997435
  H      -4.826097     -7.251470      1.031899
  H      -1.921550     -3.545237      0.990549
  H      -3.585439     -3.918378      0.526610
  H      -1.591297     -5.617242      2.123279
  H      -2.415768     -6.066668      0.607303
  C      -3.519327     -2.055614      2.549536
  C      -2.448085     -1.148815      2.429829
  C      -2.674643      0.226282      2.449366
  C      -3.976381      0.695714      2.580248
  F      -4.181558      2.031536      2.647048
  C      -5.069955     -0.172565      2.687292
  C      -6.447306      0.279122      2.908974
  O      -7.370061     -0.452991      3.263832
  C      -6.878895      1.712117      2.573864
  O      -7.003779      2.072580      1.428833
  C      -7.290471      2.567892      3.798005
  O      -7.062491      2.240967      4.926492
  Cl     -8.067377      4.088228      3.348464
  C      -4.814748     -1.550909      2.652814
  C      -7.231289     -4.983016      4.171996
  C      -8.366589     -5.845840      4.084256
  C      -9.621256     -5.514252      4.591349
  C      -9.804587     -4.300580      5.217694
  F     -10.995521     -3.929423      5.698581
  C      -8.686228     -3.424243      5.372745
  C      -8.978551     -2.266834      6.060801
  O      -9.365873     -1.359741      6.631017
  C      -6.126452     -0.433411      6.500383
  O      -4.111132     -2.865317      6.355554
  C      -6.395215      0.024111      7.904908
  O      -7.481248      0.286847      8.330757
  Cl     -4.911223      0.196350      8.901703
  C      -7.405550     -3.790354      4.889768
  C      -3.188375     -6.018353      6.431047
  C      -2.064911     -5.949148      7.276995
  C      -2.225863     -5.750018      8.647801
  C      -3.504541     -5.601453      9.175925
  F      -3.632537     -5.351608     10.493649
  C      -4.649553     -5.736430      8.373672
  C      -6.041409     -5.538868      8.798493
  O      -7.015241     -5.992175      8.202040
  C      -6.447812     -4.650873      9.978060
  O      -6.428571     -4.988776     11.134259
  C      -7.077413     -3.311791      9.484702
  O      -7.053784     -2.961473      8.335667
  Cl     -7.761038     -2.348364     10.785073
  C      -4.458795     -5.987312      7.006765
  H      -1.426655     -1.524755      2.351351
  H      -1.852500      0.939257      2.386151
  H      -5.662063     -2.234469      2.715513
  H      -8.266691     -6.819848      3.608805
  H     -10.464736     -6.199301      4.501465
  H      -6.574579     -3.096946      5.001691
  H      -1.059731     -5.994043      6.854801
  H      -1.365948     -5.667488      9.312759
  H      -5.339819     -6.087848      6.372752
  N      -4.229930     -3.484293      5.336904
  N      -5.056018     -0.332153      5.834608
  H      -7.017216     -0.793887      5.974099
  H      -4.291516      0.074083      6.397849
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.426675716140
  N      -3.332727     -3.464490      2.581304
  C      -2.826635     -4.058155      1.336550
  C      -2.521570     -5.529232      1.567636
  N      -3.588760     -6.155380      2.395939
  C      -4.858889     -6.345365      1.651259
  C      -6.045940     -6.412603      2.603369
  N      -6.023361     -5.283849      3.553529
  Mo     -4.120090     -4.644308      3.968560
  N      -3.129247     -6.009484      5.024455
  C      -2.340457     -7.027730      4.321480
  C      -3.108099     -7.399997      3.058093
  H      -2.213971     -7.922025      4.951394
  H      -1.328519     -6.658311      4.078281
  H      -3.990211     -7.989532      3.340024
  H      -2.500162     -7.997268      2.358346
  H      -6.957619     -6.379982      1.982597
  H      -6.060787     -7.377821      3.142812
  H      -4.981900     -5.477556      0.989306
  H      -4.817032     -7.251345      1.022461
  H      -1.906753     -3.549351      1.002078
  H      -3.567864     -3.921229      0.526931
  H      -1.585670     -5.622524      2.136047
  H      -2.400013     -6.070213      0.614139
  C      -3.524250     -2.062062      2.551510
  C      -2.460193     -1.147543      2.426839
  C      -2.695127      0.226065      2.450044
  C      -3.998619      0.687091      2.589803
  F      -4.211587      2.021211      2.662765
  C      -5.086195     -0.188622      2.700545
  C      -6.464115      0.255534      2.932143
  O      -7.379947     -0.481763      3.294778
  C      -6.908540      1.681659      2.585100
  O      -7.021039      2.036277      1.436918
  C      -7.343367      2.538469      3.800525
  O      -7.122870      2.220383      4.933078
  Cl     -8.131554      4.048033      3.334981
  C      -4.822626     -1.565322      2.661543
  C      -7.233138     -4.979667      4.152998
  C      -8.372762     -5.835827      4.058152
  C      -9.626925     -5.500219      4.564728
  C      -9.805014     -4.288495      5.196507
  F     -10.994421     -3.912984      5.677957
  C      -8.683053     -3.418383      5.355869
  C      -8.963135     -2.256792      6.041341
  O      -9.324476     -1.337582      6.608805
  C      -6.079312     -0.394819      6.515520
  O      -4.114143     -2.871237      6.354431
  C      -6.355518      0.048157      7.923715
  O      -7.444555      0.296850      8.349893
  Cl     -4.875326      0.222278      8.927398
  C      -7.403627     -3.788046      4.872815
  C      -3.193376     -6.023832      6.432534
  C      -2.069575     -5.957314      7.277998
  C      -2.229431     -5.754435      8.648382
  C      -3.507213     -5.600245      9.176697
  F      -3.633394     -5.346836     10.493955
  C      -4.653136     -5.733178      8.375342
  C      -6.043853     -5.529636      8.800556
  O      -7.020128     -5.976457      8.203193
  C      -6.446207     -4.641963      9.982383
  O      -6.431844     -4.982750     11.137771
  C      -7.068244     -3.299838      9.489566
  O      -7.038509     -2.949003      8.340896
  Cl     -7.753811     -2.334506     10.787494
  C      -4.463817     -5.987663      7.008701
  H      -1.436497     -1.516063      2.342433
  H      -1.877591      0.944072      2.384165
  H      -5.665407     -2.254479      2.723580
  H      -8.276769     -6.808041      3.578200
  H     -10.473464     -6.180820      4.470251
  H      -6.569276     -3.099905      4.991629
  H      -1.064570     -6.006826      6.855901
  H      -1.369087     -5.673477      9.312997
  H      -5.345359     -6.087068      6.375258
  N      -4.233108     -3.489686      5.335449
  N      -5.001882     -0.293567      5.860488
  H      -6.966245     -0.755784      5.984807
  H      -4.241719      0.101059      6.438134
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.427638975296
  N      -3.327998     -3.469540      2.582585
  C      -2.813250     -4.062535      1.341234
  C      -2.510583     -5.534020      1.574193
  N      -3.583893     -6.159955      2.394921
  C      -4.850154     -6.346372      1.642585
  C      -6.043010     -6.411366      2.587781
  N      -6.022105     -5.283967      3.539346
  Mo     -4.120353     -4.650968      3.966833
  N      -3.135436     -6.019092      5.025753
  C      -2.346353     -7.038328      4.324917
  C      -3.109403     -7.406775      3.057618
  H      -2.225268     -7.933990      4.954023
  H      -1.332147     -6.671863      4.086662
  H      -3.994497     -7.994076      3.334855
  H      -2.500097     -8.004845      2.359760
  H      -6.950874     -6.375084      1.961625
  H      -6.064021     -7.377147      3.125967
  H      -4.967166     -5.477743      0.980663
  H      -4.806703     -7.251964      1.013363
  H      -1.890686     -3.554434      1.013152
  H      -3.548818     -3.925346      0.526574
  H      -1.578816     -5.628005      2.149272
  H      -2.382359     -6.074808      0.621458
  C      -3.529013     -2.069051      2.551842
  C      -2.472479     -1.146538      2.421817
  C      -2.716329      0.225489      2.447810
  C      -4.021934      0.677469      2.596734
  F      -4.243118      2.009664      2.675648
  C      -5.103002     -0.206236      2.712330
  C      -6.481939      0.229165      2.953643
  O      -7.387586     -0.510756      3.337562
  C      -6.940304      1.649525      2.600317
  O      -7.054967      1.997513      1.450396
  C      -7.395229      2.503238      3.810449
  O      -7.175077      2.193053      4.945231
  Cl     -8.208471      3.996361      3.335728
  C      -4.830182     -1.580871      2.669079
  C      -7.233744     -4.975453      4.133100
  C      -8.377844     -5.824601      4.031344
  C      -9.631378     -5.484286      4.537304
  C      -9.803850     -4.274412      5.174299
  F     -10.991655     -3.894329      5.656297
  C      -8.678184     -3.410818      5.337797
  C      -8.944711     -2.244794      6.020754
  O      -9.279089     -1.314017      6.585625
  C      -6.028874     -0.355497      6.532074
  O      -4.116788     -2.877236      6.352205
  C      -6.312135      0.072440      7.943780
  O      -7.403619      0.310110      8.369552
  Cl     -4.835581      0.247172      8.954614
  C      -7.400261     -3.784553      4.854477
  C      -3.199977     -6.029766      6.433638
  C      -2.076602     -5.966085      7.279878
  C      -2.236277     -5.758555      8.649532
  C      -3.513692     -5.597630      9.176556
  F      -3.639551     -5.339451     10.492991
  C      -4.659702     -5.728700      8.374993
  C      -6.049444     -5.518573      8.800017
  O      -7.027795     -5.962951      8.204509
  C      -6.447875     -4.630370      9.983853
  O      -6.433258     -4.971054     11.139192
  C      -7.063533     -3.285008      9.491792
  O      -7.031346     -2.934391      8.342973
  Cl     -7.744235     -2.315931     10.789017
  C      -4.470721     -5.987886      7.009209
  H      -1.446513     -1.507374      2.331384
  H      -1.903773      0.948768      2.378502
  H      -5.668003     -2.275988      2.730872
  H      -8.286093     -6.795137      3.547140
  H     -10.481217     -6.160092      4.438475
  H      -6.562796     -3.101658      4.979862
  H      -1.071453     -6.020811      6.858698
  H      -1.376053     -5.679125      9.314486
  H      -5.352377     -6.085957      6.375641
  N      -4.235633     -3.495293      5.332880
  N      -4.944548     -0.253658      5.887619
  H      -6.912382     -0.715233      5.995860
  H      -4.189037      0.129032      6.479529
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.428550695293
  N      -3.324228     -3.474146      2.583046
  C      -2.800762     -4.067016      1.345349
  C      -2.499845     -5.538682      1.580658
  N      -3.578761     -6.164695      2.394099
  C      -4.841297     -6.347943      1.634570
  C      -6.039551     -6.410382      2.573210
  N      -6.020088     -5.284020      3.525928
  Mo     -4.120185     -4.657201      3.964859
  N      -3.141576     -6.028129      5.027126
  C      -2.351869     -7.048289      4.328611
  C      -3.110062     -7.413384      3.057445
  H      -2.235744     -7.945120      4.957041
  H      -1.335600     -6.684350      4.095226
  H      -3.997938     -7.998686      3.329999
  H      -2.499179     -8.012142      2.361574
  H      -6.943812     -6.370690      1.942064
  H      -6.066442     -7.376495      3.110468
  H      -4.952569     -5.478878      0.972275
  H      -4.796473     -7.253473      1.005371
  H      -1.875700     -3.559469      1.023455
  H      -3.530732     -3.930148      0.525681
  H      -1.572089     -5.632653      2.162230
  H      -2.364769     -6.079448      0.628855
  C      -3.535345     -2.075773      2.551022
  C      -2.486626     -1.145079      2.415338
  C      -2.740016      0.225231      2.445445
  C      -4.047686      0.667582      2.605787
  F      -4.277638      1.997580      2.691765
  C      -5.121557     -0.224382      2.727285
  C      -6.500856      0.201096      2.982051
  O      -7.397319     -0.545569      3.375626
  C      -6.975893      1.613621      2.618108
  O      -7.085219      1.955044      1.465757
  C      -7.443201      2.471297      3.820908
  O      -7.221861      2.172902      4.958519
  Cl     -8.270015      3.952298      3.332871
  C      -4.839129     -1.596693      2.677041
  C      -7.233528     -4.971126      4.113654
  C      -8.381741     -5.813628      4.005562
  C      -9.634736     -5.468547      4.510490
  C      -9.802169     -4.260049      5.151467
  F     -10.988656     -3.875146      5.633040
  C      -8.673139     -3.402623      5.318458
  C      -8.926191     -2.231723      5.996767
  O      -9.234051     -1.289622      6.557494
  C      -5.980348     -0.314163      6.546518
  O      -4.122441     -2.880483      6.348609
  C      -6.271542      0.099818      7.960997
  O      -7.365576      0.326782      8.385551
  Cl     -4.799311      0.274936      8.980157
  C      -7.396412     -3.780442      4.835729
  C      -3.207084     -6.035776      6.434619
  C      -2.083694     -5.975232      7.281281
  C      -2.242165     -5.764430      8.650520
  C      -3.518987     -5.597709      9.177249
  F      -3.643940     -5.336407     10.493217
  C      -4.665433     -5.726031      8.375863
  C      -6.054169     -5.510915      8.802020
  O      -7.034442     -5.947637      8.204412
  C      -6.448994     -4.622284      9.987536
  O      -6.438747     -4.964007     11.142463
  C      -7.056164     -3.272775      9.495732
  O      -7.018074     -2.921468      8.347252
  Cl     -7.735638     -2.301917     10.791490
  C      -4.477494     -5.988284      7.010730
  H      -1.458528     -1.497967      2.317808
  H      -1.932892      0.954154      2.372383
  H      -5.671538     -2.298142      2.739307
  H      -8.293955     -6.782722      3.517673
  H     -10.487700     -6.139762      4.407595
  H      -6.556208     -3.101855      4.967108
  H      -1.078732     -6.035294      6.860284
  H      -1.381581     -5.687392      9.315259
  H      -5.359757     -6.084708      6.377589
  N      -4.239090     -3.499776      5.329624
  N      -4.889285     -0.211054      5.913085
  H      -6.860256     -0.672358      6.003979
  H      -4.139196      0.160698      6.518810
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.429419170745
  N      -3.320794     -3.479004      2.582525
  C      -2.788624     -4.072275      1.348785
  C      -2.488993     -5.543841      1.586993
  N      -3.573150     -6.170005      2.393360
  C      -4.832058     -6.350591      1.626999
  C      -6.035395     -6.410345      2.559482
  N      -6.017391     -5.284675      3.513131
  Mo     -4.119649     -4.663445      3.962365
  N      -3.147463     -6.036564      5.028291
  C      -2.356655     -7.057691      4.332545
  C      -3.109792     -7.420170      3.057664
  H      -2.245004     -7.955288      4.960715
  H      -1.338576     -6.695789      4.103862
  H      -4.000220     -8.003714      3.325650
  H      -2.497110     -8.019603      2.363973
  H      -6.936284     -6.367650      1.923747
  H      -6.067755     -7.376565      3.096169
  H      -4.937874     -5.481483      0.963931
  H      -4.785875     -7.256351      0.998250
  H      -1.861242     -3.565205      1.032805
  H      -3.513096     -3.936193      0.524208
  H      -1.565220     -5.637245      2.175015
  H      -2.346853     -6.084811      0.636320
  C      -3.541833     -2.082746      2.548251
  C      -2.500570     -1.144489      2.405937
  C      -2.763005      0.224080      2.438922
  C      -4.072314      0.657449      2.610032
  F      -4.310590      1.985322      2.701313
  C      -5.139284     -0.241961      2.738222
  C      -6.518278      0.174982      3.005673
  O      -7.403908     -0.574350      3.419431
  C      -7.006740      1.582079      2.637671
  O      -7.122949      1.917128      1.484213
  C      -7.482943      2.439425      3.837282
  O      -7.254232      2.150721      4.975892
  Cl     -8.331982      3.905589      3.343470
  C      -4.848055     -1.612365      2.682698
  C      -7.232679     -4.967556      4.094789
  C      -8.384563     -5.803929      3.980799
  C      -9.637206     -5.454294      4.484267
  C      -9.800342     -4.246979      5.128638
  F     -10.985723     -3.857671      5.609443
  C      -8.668290     -3.395350      5.298974
  C      -8.907329     -2.219731      5.972954
  O      -9.189334     -1.267455      6.529859
  C      -5.933731     -0.273342      6.563170
  O      -4.130543     -2.883455      6.343867
  C      -6.233353      0.125466      7.980357
  O      -7.330071      0.340569      8.403619
  Cl     -4.766085      0.296443      9.009465
  C      -7.392462     -3.776849      4.817196
  C      -3.214730     -6.041442      6.435330
  C      -2.091392     -5.983378      7.282641
  C      -2.248869     -5.768816      8.651331
  C      -3.525284     -5.595969      9.177306
  F      -3.649784     -5.330638     10.492533
  C      -4.671918     -5.721998      8.375789
  C      -6.059817     -5.500813      8.802314
  O      -7.041750     -5.935420      8.206164
  C      -6.450760     -4.611244      9.988821
  O      -6.442762     -4.952835     11.143692
  C      -7.052795     -3.258642      9.497215
  O      -7.013290     -2.907232      8.348796
  Cl     -7.729383     -2.286969     10.793221
  C      -4.484730     -5.988311      7.011625
  H      -1.470688     -1.490019      2.301269
  H      -1.961174      0.958315      2.361301
  H      -5.675283     -2.319719      2.745718
  H      -8.300334     -6.771783      3.489789
  H     -10.492967     -6.121307      4.377503
  H      -6.550541     -3.101530      4.954142
  H      -1.086623     -6.048536      6.861850
  H      -1.387985     -5.693624      9.315868
  H      -5.367479     -6.082877      6.378696
  N      -4.243716     -3.504454      5.325664
  N      -4.835993     -0.167175      5.940729
  H      -6.810109     -0.629143      6.013690
  H      -4.091597      0.193984      6.559854
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.430232839325
  N      -3.318049     -3.483716      2.581250
  C      -2.777683     -4.077531      1.351341
  C      -2.478875     -5.548966      1.592538
  N      -3.567591     -6.175722      2.392474
  C      -4.823180     -6.354224      1.619975
  C      -6.031088     -6.411214      2.546784
  N      -6.014176     -5.285927      3.501059
  Mo     -4.118696     -4.669632      3.959424
  N      -3.153162     -6.044400      5.029262
  C      -2.360990     -7.066588      4.336486
  C      -3.108949     -7.426958      3.057978
  H      -2.253534     -7.964690      4.964668
  H      -1.341264     -6.706360      4.112490
  H      -4.001653     -8.009042      3.321561
  H      -2.494272     -8.027010      2.366598
  H      -6.928977     -6.365798      1.907048
  H      -6.068491     -7.377352      3.083216
  H      -4.924013     -5.485359      0.955883
  H      -4.775719     -7.260428      0.991983
  H      -1.848304     -3.570761      1.040719
  H      -3.497077     -3.942547      0.522224
  H      -1.558767     -5.641459      2.186488
  H      -2.329964     -6.090136      0.642987
  C      -3.548654     -2.089425      2.545379
  C      -2.514909     -1.143850      2.395408
  C      -2.786327      0.222873      2.432691
  C      -4.096652      0.647440      2.617068
  F      -4.342862      1.973211      2.714447
  C      -5.156565     -0.259160      2.753681
  C      -6.534666      0.149003      3.036305
  O      -7.409077     -0.604523      3.466908
  C      -7.038504      1.548456      2.659951
  O      -7.159033      1.874477      1.504370
  C      -7.520033      2.410696      3.853988
  O      -7.284126      2.134684      4.994290
  Cl     -8.388204      3.862058      3.350405
  C      -4.856973     -1.627748      2.691372
  C      -7.230934     -4.964342      4.076984
  C      -8.386344     -5.794868      3.958252
  C      -9.638705     -5.440448      4.459715
  C      -9.798042     -4.233619      5.105980
  F     -10.982382     -3.839467      5.585233
  C      -8.662960     -3.387662      5.278680
  C      -8.887540     -2.206643      5.946961
  O      -9.145027     -1.244752      6.498933
  C      -5.888483     -0.231532      6.577743
  O      -4.141094     -2.884719      6.337443
  C      -6.197637      0.152579      7.997174
  O      -7.297260      0.358995      8.416781
  Cl     -4.736267      0.324042      9.035871
  C      -7.387699     -3.772934      4.798641
  C      -3.222230     -6.046873      6.435974
  C      -2.098825     -5.991007      7.283765
  C      -2.255522     -5.773656      8.652064
  C      -3.531602     -5.595864      9.177523
  F      -3.655739     -5.327913     10.492258
  C      -4.678351     -5.719475      8.375807
  C      -6.065748     -5.493831      8.802358
  O      -7.048708     -5.924279      8.204935
  C      -6.454172     -4.603515      9.988822
  O      -6.448009     -4.945199     11.143636
  C      -7.049750     -3.247241      9.497575
  O      -7.008250     -2.894819      8.349703
  Cl     -7.721172     -2.274239     10.795291
  C      -4.491762     -5.988540      7.012332
  H      -1.483609     -1.482145      2.281771
  H      -1.990008      0.962489      2.349651
  H      -5.678885     -2.340952      2.756696
  H      -8.305485     -6.762033      3.465296
  H     -10.497038     -6.103603      4.349703
  H      -6.544858     -3.099921      4.940299
  H      -1.094296     -6.060559      6.863056
  H      -1.394320     -5.700361      9.316382
  H      -5.374915     -6.081063      6.379516
  N      -4.248866     -3.508959      5.320710
  N      -4.784471     -0.121953      5.966574
  H      -6.761300     -0.584404      6.021027
  H      -4.045898      0.229568      6.598236
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.430987977883
  N      -3.317842     -3.488064      2.579374
  C      -2.769706     -4.082303      1.353113
  C      -2.470627     -5.553412      1.597139
  N      -3.562669     -6.181734      2.391410
  C      -4.815323     -6.359608      1.613848
  C      -6.026953     -6.414806      2.536002
  N      -6.011402     -5.289669      3.490642
  Mo     -4.118455     -4.676183      3.956357
  N      -3.158365     -6.051408      5.029962
  C      -2.364093     -7.074061      4.339964
  C      -3.106969     -7.433308      3.058179
  H      -2.259729     -7.972409      4.968304
  H      -1.343216     -6.714440      4.120241
  H      -4.001125     -8.014960      3.317805
  H      -2.489847     -8.033413      2.369033
  H      -6.922514     -6.367658      1.893184
  H      -6.067958     -7.380762      3.072426
  H      -4.912534     -5.491305      0.948536
  H      -4.766167     -7.266404      0.986860
  H      -1.838819     -3.575411      1.047196
  H      -3.484555     -3.948843      0.519902
  H      -1.553727     -5.644332      2.196346
  H      -2.315167     -6.094598      0.648615
  C      -3.556691     -2.095478      2.541909
  C      -2.529275     -1.144160      2.383283
  C      -2.807195      0.221026      2.424462
  C      -4.117511      0.639060      2.621207
  F      -4.369666      1.963278      2.722412
  C      -5.171844     -0.272718      2.766348
  C      -6.548610      0.130541      3.060171
  O      -7.414912     -0.624092      3.505708
  C      -7.061247      1.525330      2.678572
  O      -7.187129      1.844225      1.521591
  C      -7.543375      2.391831      3.869287
  O      -7.297627      2.126400      5.010061
  Cl     -8.425774      3.832470      3.360382
  C      -4.866379     -1.640350      2.699987
  C      -7.229406     -4.964423      4.061771
  C      -8.387392     -5.790512      3.939472
  C      -9.639720     -5.432572      4.439068
  C      -9.796652     -4.225932      5.086494
  F     -10.980228     -3.828026      5.564183
  C      -8.659416     -3.384355      5.260508
  C      -8.870434     -2.197736      5.922790
  O      -9.106263     -1.227448      6.469478
  C      -5.850423     -0.190886      6.593173
  O      -4.156749     -2.884964      6.330156
  C      -6.170084      0.178059      8.014642
  O      -7.273366      0.370971      8.430705
  Cl     -4.715887      0.345139      9.064990
  C      -7.384228     -3.772112      4.782238
  C      -3.228634     -6.051802      6.436585
  C      -2.104780     -5.996893      7.284179
  C      -2.260482     -5.776912      8.652133
  C      -3.536087     -5.595223      9.177619
  F      -3.659396     -5.324605     10.491864
  C      -4.683223     -5.717259      8.376256
  C      -6.070158     -5.487309      8.802722
  O      -7.054069     -5.915843      8.205359
  C      -6.455947     -4.596193      9.988805
  O      -6.450977     -4.938295     11.143516
  C      -7.049278     -3.238240      9.498041
  O      -7.009522     -2.885488      8.350491
  Cl     -7.717328     -2.265331     10.798142
  C      -4.497617     -5.989196      7.013265
  H      -1.497319     -1.476937      2.260099
  H      -2.015330      0.964734      2.335408
  H      -5.684208     -2.357831      2.768777
  H      -8.308875     -6.757284      3.445302
  H     -10.499754     -6.093080      4.326498
  H      -6.541575     -3.099867      4.927691
  H      -1.100636     -6.069661      6.863094
  H      -1.398748     -5.704577      9.315861
  H      -5.381253     -6.079982      6.380800
  N      -4.256637     -3.513977      5.315631
  N      -4.740705     -0.076115      5.992867
  H      -6.719317     -0.540922      6.029402
  H      -4.008118      0.267267      6.636150
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.431698304656
  N      -3.320477     -3.491601      2.577432
  C      -2.765425     -4.085972      1.354293
  C      -2.465200     -5.556728      1.600455
  N      -3.559253     -6.187559      2.390040
  C      -4.809513     -6.366180      1.608653
  C      -6.023880     -6.420837      2.527363
  N      -6.009813     -5.295811      3.482251
  Mo     -4.119495     -4.682925      3.953436
  N      -3.163329     -6.057571      5.030272
  C      -2.366359     -7.079949      4.342498
  C      -3.104574     -7.438879      3.057880
  H      -2.263900     -7.978439      4.970927
  H      -1.344828     -6.719890      4.126527
  H      -3.999273     -8.021226      3.314115
  H      -2.484702     -8.038334      2.370643
  H      -6.917876     -6.372897      1.882474
  H      -6.066897     -7.386674      3.063799
  H      -4.904652     -5.498581      0.942162
  H      -4.758277     -7.273554      0.982689
  H      -1.833465     -3.578687      1.052323
  H      -3.476413     -3.954064      0.517597
  H      -1.550857     -5.645745      2.203924
  H      -2.303867     -6.097574      0.652685
  C      -3.564989     -2.100259      2.538963
  C      -2.541607     -1.145738      2.372096
  C      -2.822235      0.218580      2.417299
  C      -4.131580      0.633289      2.625090
  F      -4.386402      1.956690      2.729560
  C      -5.182768     -0.281157      2.777060
  C      -6.558341      0.120912      3.076644
  O      -7.421336     -0.633499      3.529289
  C      -7.074449      1.513099      2.690766
  O      -7.201223      1.827716      1.532704
  C      -7.556946      2.382442      3.879182
  O      -7.305722      2.122800      5.020267
  Cl     -8.449063      3.815776      3.367229
  C      -4.874846     -1.648552      2.708390
  C      -7.228649     -4.967812      4.049996
  C      -8.388312     -5.790989      3.925648
  C      -9.640728     -5.430905      4.423901
  C      -9.796495     -4.224148      5.071707
  F     -10.979490     -3.823696      5.548195
  C      -8.657925     -3.385610      5.245761
  C      -8.856830     -2.193479      5.901564
  O      -9.074705     -1.215977      6.442521
  C      -5.820452     -0.151386      6.609113
  O      -4.177893     -2.883997      6.321898
  C      -6.151201      0.202333      8.032171
  O      -7.258287      0.384157      8.442932
  Cl     -4.704478      0.374282      9.092148
  C      -7.382494     -3.774440      4.768929
  C      -3.233624     -6.056420      6.436996
  C      -2.108823     -6.001097      7.283477
  C      -2.263199     -5.779111      8.651246
  C      -3.538229     -5.595577      9.177636
  F      -3.660157     -5.323249     10.491640
  C      -4.686114     -5.717433      8.377377
  C      -6.072825     -5.485433      8.804055
  O      -7.057095     -5.913567      8.206884
  C      -6.457294     -4.593565      9.989310
  O      -6.450646     -4.935226     11.144209
  C      -7.049968     -3.234995      9.498926
  O      -7.013239     -2.882339      8.351575
  Cl     -7.712570     -2.260858     10.801892
  C      -4.501899     -5.991380      7.014565
  H      -1.509884     -1.475667      2.239837
  H      -2.032920      0.964378      2.323020
  H      -5.690540     -2.368016      2.781166
  H      -8.311157     -6.757647      3.430980
  H     -10.501603     -6.090035      4.309769
  H      -6.540927     -3.101605      4.917023
  H      -1.105217     -6.075393      6.861413
  H      -1.400691     -5.706699      9.313967
  H      -5.386183     -6.081301      6.382873
  N      -4.267264     -3.519576      5.310408
  N      -4.706078     -0.029945      6.019001
  H      -6.685646     -0.499390      6.038549
  H      -3.979654      0.307046      6.672792
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.432372876219
  N      -3.325517     -3.495039      2.575063
  C      -2.764699     -4.089206      1.354392
  C      -2.462406     -5.559481      1.601934
  N      -3.557172     -6.193522      2.387927
  C      -4.805500     -6.374355      1.603871
  C      -6.021745     -6.429761      2.520220
  N      -6.009458     -5.304744      3.475041
  Mo     -4.121769     -4.690219      3.950169
  N      -3.167929     -6.063069      5.029945
  C      -2.367787     -7.084504      4.343850
  C      -3.101731     -7.443976      3.056884
  H      -2.266117     -7.983057      4.972308
  H      -1.346061     -6.723120      4.131048
  H      -3.996126     -8.028025      3.310356
  H      -2.478829     -8.042231      2.371343
  H      -6.914810     -6.382117      1.874059
  H      -6.065190     -7.395517      3.056754
  H      -4.900106     -5.507581      0.936245
  H      -4.751682     -7.282296      0.978967
  H      -1.832172     -3.581250      1.055354
  H      -3.472752     -3.958865      0.514998
  H      -1.549881     -5.646334      2.208539
  H      -2.296076     -6.099669      0.654616
  C      -3.572671     -2.104348      2.536095
  C      -2.550995     -1.149183      2.361342
  C      -2.830589      0.215051      2.410156
  C      -4.137945      0.629768      2.628689
  F      -4.391873      1.953024      2.736447
  C      -5.188231     -0.284814      2.787196
  C      -6.562423      0.119153      3.090553
  O      -7.424798     -0.633342      3.547665
  C      -7.078976      1.510184      2.700765
  O      -7.205638      1.821286      1.541745
  C      -7.562377      2.381977      3.886891
  O      -7.307939      2.126575      5.028264
  Cl     -8.460601      3.810172      3.372082
  C      -4.881365     -1.652610      2.716397
  C      -7.228767     -4.974751      4.040569
  C      -8.389241     -5.796542      3.915594
  C      -9.641818     -5.435594      4.413081
  C      -9.797549     -4.228465      5.060641
  F     -10.980146     -3.826881      5.536564
  C      -8.658554     -3.391461      5.233529
  C      -8.847227     -2.194076      5.883389
  O      -9.051043     -1.210671      6.418925
  C      -5.799069     -0.113504      6.625064
  O      -4.204163     -2.882396      6.312188
  C      -6.141335      0.224411      8.049643
  O      -7.252964      0.388914      8.455442
  Cl     -4.703386      0.395815      9.121296
  C      -7.382630     -3.780070      4.757520
  C      -3.237057     -6.060260      6.437018
  C      -2.110968     -6.003569      7.281674
  C      -2.263744     -5.779468      8.649275
  C      -3.537978     -5.594665      9.177086
  F      -3.657868     -5.320263     10.490829
  C      -4.686958     -5.716946      8.378545
  C      -6.073332     -5.482829      8.805628
  O      -7.058126     -5.911800      8.209819
  C      -6.456132     -4.588911      9.989408
  O      -6.447618     -4.929998     11.144558
  C      -7.051753     -3.231808      9.498938
  O      -7.020349     -2.879953      8.351487
  Cl     -7.711023     -2.257034     10.804382
  C      -4.504604     -5.993276      7.015772
  H      -1.520360     -1.478909      2.220420
  H      -2.041886      0.960842      2.310797
  H      -5.696951     -2.371611      2.793852
  H      -8.312526     -6.763365      3.421104
  H     -10.502722     -6.094597      4.298466
  H      -6.542835     -3.105850      4.907081
  H      -1.107980     -6.078620      6.858348
  H      -1.400323     -5.706239      9.310735
  H      -5.389671     -6.082801      6.385183
  N      -4.280832     -3.525901      5.304491
  N      -4.680621      0.016218      6.044088
  H      -6.660788     -0.459793      6.048190
  H      -3.960384      0.348382      6.707263
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433007195339
  N      -3.332063     -3.498231      2.572310
  C      -2.766708     -4.092066      1.353444
  C      -2.461989     -5.561887      1.601609
  N      -3.556523     -6.199215      2.385181
  C      -4.803416     -6.383327      1.599506
  C      -6.020857     -6.440168      2.514477
  N      -6.010361     -5.314950      3.468796
  Mo     -4.125077     -4.697281      3.946582
  N      -3.172245     -6.067538      5.029081
  C      -2.368706     -7.087477      4.344191
  C      -3.099001     -7.448289      3.055421
  H      -2.266937     -7.986047      4.972625
  H      -1.347122     -6.724208      4.133926
  H      -3.992431     -8.034735      3.306835
  H      -2.473001     -8.045043      2.371398
  H      -6.913473     -6.393664      1.867628
  H      -6.063604     -7.405840      3.051240
  H      -4.898665     -5.517519      0.930715
  H      -4.746845     -7.291892      0.975772
  H      -1.833979     -3.583340      1.056429
  H      -3.472663     -3.963086      0.512088
  H      -1.550542     -5.646692      2.210193
  H      -2.291872     -6.101263      0.654464
  C      -3.578550     -2.107568      2.533605
  C      -2.556323     -1.154094      2.352139
  C      -2.832089      0.210752      2.403906
  C      -4.137019      0.628139      2.631824
  F      -4.387537      1.951744      2.742262
  C      -5.188144     -0.284657      2.795927
  C      -6.561179      0.122290      3.101066
  O      -7.424269     -0.627942      3.560446
  C      -7.077413      1.512556      2.707447
  O      -7.201469      1.821381      1.547542
  C      -7.563987      2.385794      3.891093
  O      -7.309404      2.133255      5.033103
  Cl     -8.464593      3.810974      3.372766
  C      -4.884941     -1.653027      2.723024
  C      -7.229658     -4.983244      4.033227
  C      -8.390395     -5.804813      3.909169
  C      -9.643022     -5.443769      4.406609
  C      -9.799205     -4.236002      5.053308
  F     -10.981435     -3.834159      5.529371
  C      -8.660320     -3.399417      5.223772
  C      -8.840886     -2.197666      5.868205
  O      -9.034610     -1.209640      6.398744
  C      -5.784717     -0.076392      6.641064
  O      -4.235096     -2.878727      6.300861
  C      -6.138334      0.245632      8.066927
  O      -7.254247      0.395793      8.466626
  Cl     -4.708922      0.427207      9.147487
  C      -7.384075     -3.786968      4.747708
  C      -3.239077     -6.062838      6.436554
  C      -2.111560     -6.004087      7.278955
  C      -2.262748     -5.778224      8.646477
  C      -3.536245     -5.593663      9.176079
  F      -3.653966     -5.318151     10.489796
  C      -4.686435     -5.717500      8.379564
  C      -6.072722     -5.483813      8.807401
  O      -7.057451     -5.915340      8.213350
  C      -6.455475     -4.589135      9.990459
  O      -6.441800     -4.929714     11.145831
  C      -7.055090     -3.233897      9.501172
  O      -7.029672     -2.882293      8.353714
  Cl     -7.709829     -2.258647     10.809747
  C      -4.505910     -5.995316      7.016710
  H      -1.527336     -1.485769      2.203854
  H      -2.042377      0.954835      2.300007
  H      -5.702123     -2.369634      2.804855
  H      -8.313579     -6.772104      3.415545
  H     -10.503486     -6.103459      4.292689
  H      -6.546165     -3.110976      4.897534
  H      -1.109148     -6.078981      6.854306
  H      -1.398472     -5.703580      9.306687
  H      -5.391779     -6.085526      6.387426
  N      -4.296922     -3.531650      5.297690
  N      -4.663226      0.062633      6.068358
  H      -6.643575     -0.421471      6.058244
  H      -3.949131      0.391275      6.739905
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433603374785
  N      -3.339558     -3.501572      2.568800
  C      -2.770672     -4.094790      1.351181
  C      -2.463097     -5.564004      1.599610
  N      -3.556752     -6.204405      2.381757
  C      -4.802420     -6.392969      1.595067
  C      -6.020811     -6.451780      2.509101
  N      -6.012592     -5.325910      3.462193
  Mo     -4.129761     -4.703802      3.942183
  N      -3.176639     -6.070474      5.027788
  C      -2.369340     -7.088451      4.344015
  C      -3.096267     -7.451531      3.053852
  H      -2.266761     -7.986913      4.972516
  H      -1.348165     -6.722856      4.135820
  H      -3.988266     -8.040806      3.303779
  H      -2.467013     -8.046723      2.371461
  H      -6.913100     -6.407463      1.861644
  H      -6.061977     -7.417203      3.046464
  H      -4.899230     -5.528359      0.924934
  H      -4.742665     -7.302293      0.972770
  H      -1.838201     -3.584937      1.055424
  H      -3.475358     -3.967176      0.508564
  H      -1.552185     -5.646723      2.209324
  H      -2.290155     -6.102644      0.652535
  C      -3.582558     -2.110239      2.531309
  C      -2.558160     -1.160146      2.343942
  C      -2.828250      0.205786      2.398030
  C      -4.130314      0.627950      2.634246
  F      -4.375585      1.952193      2.746578
  C      -5.183479     -0.281474      2.803868
  C      -6.555166      0.129449      3.110605
  O      -7.419415     -0.617841      3.572500
  C      -7.070703      1.518606      2.711233
  O      -7.191280      1.823674      1.549988
  C      -7.562394      2.394986      3.890408
  O      -7.311897      2.146188      5.034092
  Cl     -8.469085      3.813563      3.364956
  C      -4.885857     -1.650722      2.728797
  C      -7.231570     -4.992633      4.025970
  C      -8.392139     -5.814905      3.904197
  C      -9.644570     -5.454222      4.402384
  C      -9.801235     -4.245567      5.047584
  F     -10.982989     -3.843961      5.524624
  C      -8.662876     -3.408271      5.214020
  C      -8.837136     -2.202792      5.853467
  O      -9.023646     -1.211028      6.379503
  C      -5.774844     -0.040490      6.653772
  O      -4.270872     -2.871783      6.285765
  C      -6.139198      0.266412      8.080754
  O      -7.259324      0.396896      8.475660
  Cl     -4.718438      0.452466      9.171257
  C      -7.386711     -3.794208      4.736996
  C      -3.240497     -6.062834      6.435757
  C      -2.111525     -6.002565      7.275777
  C      -2.260952     -5.775896      8.643403
  C      -3.533608     -5.592128      9.175140
  F      -3.648846     -5.316727     10.489115
  C      -4.685143     -5.716239      8.380597
  C      -6.071212     -5.483967      8.810137
  O      -7.056237     -5.915278      8.216442
  C      -6.453179     -4.594420      9.997544
  O      -6.438162     -4.942518     11.150758
  C      -7.057931     -3.239058      9.516990
  O      -7.035763     -2.880026      8.371853
  Cl     -7.712557     -2.272569     10.832996
  C      -4.506665     -5.994449      7.017398
  H      -1.531207     -1.495185      2.189217
  H      -2.036338      0.946861      2.289710
  H      -5.705851     -2.363544      2.814810
  H      -8.314874     -6.783034      3.412214
  H     -10.504345     -6.115147      4.290447
  H      -6.550459     -3.116579      4.885784
  H      -1.109667     -6.077685      6.849926
  H      -1.395856     -5.700627      9.302491
  H      -5.393412     -6.085426      6.389544
  N      -4.315790     -3.535745      5.288806
  N      -4.650587      0.107898      6.088796
  H      -6.631386     -0.384186      6.065461
  H      -3.942491      0.433616      6.767640
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.434118423792
  N      -3.348595     -3.505519      2.566078
  C      -2.776964     -4.096867      1.348709
  C      -2.465675     -5.565496      1.596024
  N      -3.557452     -6.209698      2.377541
  C      -4.802183     -6.403908      1.590542
  C      -6.021106     -6.466156      2.504216
  N      -6.016044     -5.339732      3.456079
  Mo     -4.135828     -4.711477      3.937690
  N      -3.180023     -6.073708      5.025700
  C      -2.368236     -7.088496      4.342363
  C      -3.092362     -7.454476      3.051266
  H      -2.263434     -7.986945      4.970605
  H      -1.348007     -6.719468      4.135569
  H      -3.982131     -8.047511      3.300293
  H      -2.459679     -8.047416      2.370084
  H      -6.913316     -6.425083      1.856407
  H      -6.059335     -7.431469      3.042030
  H      -4.901916     -5.540419      0.919364
  H      -4.738599     -7.313764      0.969443
  H      -1.845446     -3.584896      1.053789
  H      -3.481304     -3.970291      0.505641
  H      -1.554642     -5.646168      2.205855
  H      -2.290819     -6.102849      0.648553
  C      -3.586553     -2.113090      2.531413
  C      -2.559168     -1.166974      2.340053
  C      -2.823085      0.200150      2.396949
  C      -4.122323      0.627777      2.639855
  F      -4.361899      1.952664      2.754153
  C      -5.178148     -0.277742      2.813022
  C      -6.548664      0.137032      3.120694
  O      -7.414506     -0.607456      3.584032
  C      -7.061594      1.526971      2.719874
  O      -7.177667      1.831970      1.558163
  C      -7.558611      2.403625      3.896655
  O      -7.298496      2.165030      5.040262
  Cl     -8.443690      3.833444      3.364704
  C      -4.886643     -1.647911      2.735281
  C      -7.234661     -5.006187      4.020091
  C      -8.394217     -5.830505      3.901416
  C      -9.646291     -5.471733      4.401893
  C      -9.803984     -4.262754      5.046414
  F     -10.985212     -3.863157      5.526204
  C      -8.666994     -3.423114      5.208093
  C      -8.837893     -2.215675      5.845107
  O      -9.021009     -1.222048      6.368794
  C      -5.771134     -0.011660      6.671063
  O      -4.310297     -2.866251      6.269858
  C      -6.144449      0.278503      8.099727
  O      -7.267829      0.391300      8.490858
  Cl     -4.730605      0.475872      9.196731
  C      -7.391235     -3.805871      4.728033
  C      -3.240728     -6.062567      6.434066
  C      -2.110776     -6.000138      7.272257
  C      -2.259215     -5.770564      8.639593
  C      -3.531325     -5.586016      9.172299
  F      -3.644865     -5.307496     10.485820
  C      -4.683791     -5.712663      8.379467
  C      -6.069740     -5.480641      8.809651
  O      -7.054898     -5.913140      8.217195
  C      -6.451804     -4.585846      9.993554
  O      -6.427345     -4.927908     11.148513
  C      -7.057455     -3.232774      9.509580
  O      -7.051667     -2.884533      8.360945
  Cl     -7.708837     -2.260004     10.823143
  C      -4.506506     -5.993565      7.016649
  H      -1.534216     -1.505685      2.180161
  H      -2.028396      0.937760      2.285574
  H      -5.709933     -2.356489      2.824149
  H      -8.315836     -6.799195      3.410625
  H     -10.504854     -6.134685      4.292669
  H      -6.556599     -3.126376      4.874845
  H      -1.109164     -6.075286      6.845881
  H      -1.393730     -5.693152      9.297933
  H      -5.393788     -6.086104      6.389868
  N      -4.337046     -3.541405      5.279793
  N      -4.644908      0.147502      6.112720
  H      -6.625745     -0.353144      6.077760
  H      -3.942101      0.470370      6.798105
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.434630002941
  N      -3.356264     -3.509684      2.562571
  C      -2.783110     -4.099656      1.345075
  C      -2.469219     -5.567893      1.591272
  N      -3.559178     -6.214506      2.373229
  C      -4.803304     -6.414531      1.586473
  C      -6.022622     -6.479241      2.500070
  N      -6.020407     -5.351524      3.449742
  Mo     -4.142295     -4.717614      3.932382
  N      -3.183142     -6.075028      5.023308
  C      -2.367265     -7.086800      4.340554
  C      -3.089582     -7.456569      3.049343
  H      -2.259817     -7.984920      4.968941
  H      -1.348110     -6.714545      4.134179
  H      -3.977109     -8.052900      3.298539
  H      -2.454053     -8.047939      2.369438
  H      -6.914746     -6.441847      1.851870
  H      -6.058011     -7.444038      3.039044
  H      -4.905984     -5.552530      0.913785
  H      -4.736330     -7.325309      0.967126
  H      -1.852532     -3.585958      1.050416
  H      -3.487663     -3.973633      0.502089
  H      -1.557692     -5.647167      2.200547
  H      -2.293784     -6.104504      0.643483
  C      -3.586715     -2.115657      2.530951
  C      -2.554932     -1.174909      2.336755
  C      -2.811432      0.193683      2.395746
  C      -4.107616      0.628496      2.643258
  F      -4.340125      1.954274      2.758417
  C      -5.167332     -0.271743      2.818959
  C      -6.536520      0.147995      3.126613
  O      -7.405100     -0.593015      3.590280
  C      -7.045211      1.538919      2.723349
  O      -7.150165      1.845447      1.561004
  C      -7.547778      2.417926      3.896152
  O      -7.314396      2.169584      5.043308
  Cl     -8.458673      3.829649      3.358521
  C      -4.883245     -1.643172      2.739189
  C      -7.238504     -5.016986      4.013970
  C      -8.397201     -5.843232      3.899449
  C      -9.648440     -5.485768      4.403033
  C      -9.806310     -4.276169      5.046398
  F     -10.986650     -3.878172      5.529689
  C      -8.670552     -3.433801      5.202110
  C      -8.840021     -2.224765      5.836926
  O      -9.022312     -1.229864      6.358506
  C      -5.767044      0.018574      6.684767
  O      -4.349357     -2.857215      6.250786
  C      -6.147522      0.293584      8.114971
  O      -7.273250      0.391299      8.503310
  Cl     -4.739156      0.503569      9.216619
  C      -7.395894     -3.814114      4.717898
  C      -3.240764     -6.059409      6.431894
  C      -2.110214     -5.995505      7.268851
  C      -2.258046     -5.763669      8.635971
  C      -3.529876     -5.579557      9.169485
  F      -3.642293     -5.299938     10.482935
  C      -4.682997     -5.708877      8.377923
  C      -6.069245     -5.481390      8.809832
  O      -7.053674     -5.918225      8.219485
  C      -6.452877     -4.590604      9.996881
  O      -6.421655     -4.936094     11.150739
  C      -7.069704     -3.241183      9.518602
  O      -7.062143     -2.886539      8.371924
  Cl     -7.696871     -2.262666     10.839635
  C      -4.506344     -5.990554      7.015269
  H      -1.532139     -1.518346      2.173260
  H      -2.012934      0.926790      2.282034
  H      -5.710675     -2.346587      2.829909
  H      -8.318176     -6.812730      3.410253
  H     -10.506145     -6.150437      4.297547
  H      -6.561921     -3.133569      4.861493
  H      -1.108650     -6.070856      6.842421
  H      -1.392435     -5.684595      9.293948
  H      -5.394006     -6.085553      6.389473
  N      -4.357900     -3.544318      5.268823
  N      -4.639046      0.187286      6.132323
  H      -6.620180     -0.319695      6.087200
  H      -3.940636      0.507391      6.823527
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435081891049
  N      -3.363893     -3.513158      2.556233
  C      -2.790021     -4.103117      1.338807
  C      -2.473288     -5.570749      1.585565
  N      -3.561067     -6.219081      2.369096
  C      -4.804440     -6.425886      1.582721
  C      -6.024027     -6.491576      2.496131
  N      -6.024739     -5.361069      3.441995
  Mo     -4.149000     -4.721497      3.925415
  N      -3.186492     -6.073215      5.020645
  C      -2.366505     -7.082646      4.339575
  C      -3.087036     -7.457670      3.048763
  H      -2.256052     -7.979621      4.969160
  H      -1.348580     -6.707129      4.133012
  H      -3.972398     -8.056842      3.298903
  H      -2.448868     -8.048282      2.370662
  H      -6.916046     -6.458785      1.847514
  H      -6.056670     -7.454941      3.037863
  H      -4.909876     -5.566329      0.907282
  H      -4.734161     -7.338442      0.966395
  H      -1.860600     -3.587899      1.043413
  H      -3.495297     -3.978686      0.496186
  H      -1.560995     -5.647805      2.193975
  H      -2.297690     -6.107700      0.638007
  C      -3.586960     -2.117748      2.527538
  C      -2.551089     -1.182195      2.329919
  C      -2.800353      0.187627      2.391689
  C      -4.093165      0.629379      2.644611
  F      -4.318137      1.956066      2.761898
  C      -5.156881     -0.265622      2.823234
  C      -6.524187      0.159626      3.132392
  O      -7.395695     -0.578828      3.594596
  C      -7.029390      1.549311      2.720703
  O      -7.129010      1.849903      1.556297
  C      -7.544800      2.431693      3.885448
  O      -7.314196      2.194277      5.035428
  Cl     -8.450654      3.841155      3.332529
  C      -4.880035     -1.638453      2.741283
  C      -7.242783     -5.025478      4.005415
  C      -8.400326     -5.853919      3.895933
  C      -9.650740     -5.497354      4.402275
  C      -9.808743     -4.286558      5.043291
  F     -10.988076     -3.889634      5.529941
  C      -8.674213     -3.441428      5.192226
  C      -8.841870     -2.230726      5.823460
  O      -9.022172     -1.234008      6.342102
  C      -5.761529      0.052103      6.690506
  O      -4.386603     -2.843973      6.228408
  C      -6.148546      0.314534      8.121490
  O      -7.276259      0.395747      8.507674
  Cl     -4.745510      0.531215      9.229028
  C      -7.401096     -3.819458      4.703844
  C      -3.240775     -6.052292      6.429241
  C      -2.108470     -5.988156      7.263716
  C      -2.253135     -5.755814      8.631118
  C      -3.523670     -5.572931      9.168030
  F      -3.632628     -5.295598     10.482235
  C      -4.678712     -5.701318      8.378938
  C      -6.064589     -5.479811      8.815782
  O      -7.049103     -5.918866      8.227219
  C      -6.447057     -4.612092     10.020328
  O      -6.419575     -4.983308     11.166282
  C      -7.081136     -3.261623      9.569429
  O      -7.085212     -2.886770      8.429180
  Cl     -7.740150     -2.328506     10.907396
  C      -4.505121     -5.982022      7.015683
  H      -1.530565     -1.530231      2.162157
  H      -1.998242      0.916430      2.275648
  H      -5.711106     -2.337254      2.834122
  H      -8.320614     -6.824603      3.409136
  H     -10.507605     -6.163782      4.301137
  H      -6.567833     -3.137041      4.843667
  H      -1.107758     -6.065516      6.835649
  H      -1.386122     -5.677644      9.287354
  H      -5.394341     -6.078995      6.392417
  N      -4.378103     -3.543276      5.254857
  N      -4.631950      0.229021      6.144427
  H      -6.613077     -0.283500      6.089160
  H      -3.937812      0.547025      6.841263
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435502373774
  N      -3.373267     -3.517249      2.552796
  C      -2.798345     -4.105645      1.334808
  C      -2.477498     -5.572658      1.580784
  N      -3.562484     -6.224487      2.365299
  C      -4.804672     -6.438639      1.578795
  C      -6.024715     -6.506790      2.491575
  N      -6.029632     -5.374069      3.434502
  Mo     -4.157071     -4.727958      3.919741
  N      -3.189839     -6.073833      5.018234
  C      -2.364504     -7.079513      4.338325
  C      -3.082797     -7.459625      3.047585
  H      -2.249945     -7.975566      4.968548
  H      -1.348305     -6.699316      4.131806
  H      -3.965420     -8.062630      3.298260
  H      -2.441465     -8.048369      2.370839
  H      -6.916487     -6.478913      1.842391
  H      -6.054012     -7.469006      3.035566
  H      -4.913310     -5.581263      0.901015
  H      -4.730149     -7.352526      0.964981
  H      -1.870572     -3.587796      1.039162
  H      -3.504536     -3.982629      0.492762
  H      -1.564321     -5.647251      2.188161
  H      -2.301390     -6.108892      0.632936
  C      -3.589964     -2.120694      2.528950
  C      -2.550642     -1.189214      2.330128
  C      -2.793860      0.181425      2.396561
  C      -4.083794      0.628524      2.654314
  F      -4.302389      1.955793      2.775448
  C      -5.151121     -0.262315      2.833153
  C      -6.517017      0.167556      3.142749
  O      -7.390627     -0.567679      3.605994
  C      -7.016707      1.558916      2.730273
  O      -7.107418      1.861324      1.565564
  C      -7.537613      2.441666      3.892286
  O      -7.304641      2.210370      5.043000
  Cl     -8.422683      3.862039      3.332640
  C      -4.880296     -1.636198      2.747548
  C      -7.248242     -5.039556      3.997239
  C      -8.403741     -5.871158      3.892004
  C      -9.653432     -5.517510      4.402329
  C      -9.812384     -4.306957      5.043516
  F     -10.990641     -3.913412      5.535456
  C      -8.679858     -3.458148      5.186640
  C      -8.846389     -2.248000      5.818263
  O      -9.024967     -1.251278      6.337343
  C      -5.759528      0.076623      6.709389
  O      -4.425582     -2.836821      6.209685
  C      -6.151520      0.322228      8.142307
  O      -7.280518      0.380731      8.528714
  Cl     -4.752631      0.540580      9.255433
  C      -7.408494     -3.831589      4.691885
  C      -3.241938     -6.048595      6.426586
  C      -2.108654     -5.982241      7.259621
  C      -2.251608     -5.746182      8.626619
  C      -3.521457     -5.562664      9.165046
  F      -3.628427     -5.281202     10.478543
  C      -4.677557     -5.695138      8.378068
  C      -6.063724     -5.478067      8.816770
  O      -7.046988     -5.915614      8.225132
  C      -6.449467     -4.600687     10.013127
  O      -6.415591     -4.959292     11.162916
  C      -7.084479     -3.254870      9.549851
  O      -7.089207     -2.891986      8.405904
  Cl     -7.720089     -2.297504     10.881835
  C      -4.505358     -5.978433      7.015324
  H      -1.532033     -1.540822      2.158351
  H      -1.988724      0.906842      2.280066
  H      -5.714299     -2.331465      2.840186
  H      -8.322670     -6.842122      3.405939
  H     -10.508865     -6.186326      4.304851
  H      -6.576836     -3.146464      4.828533
  H      -1.108372     -6.060285      6.830650
  H      -1.383696     -5.665611      9.281379
  H      -5.395541     -6.078573      6.393878
  N      -4.400319     -3.546521      5.243428
  N      -4.629083      0.264275      6.169590
  H      -6.609659     -0.255356      6.103748
  H      -3.939145      0.578930      6.872419
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435813758173
  N      -3.381424     -3.522087      2.548686
  C      -2.806359     -4.109075      1.329806
  C      -2.482166     -5.575595      1.574731
  N      -3.564489     -6.230184      2.360665
  C      -4.805536     -6.451521      1.574080
  C      -6.026104     -6.521463      2.486196
  N      -6.035217     -5.386157      3.425918
  Mo     -4.165633     -4.734216      3.912889
  N      -3.192978     -6.074058      5.014609
  C      -2.362684     -7.076270      4.335906
  C      -3.079406     -7.461851      3.045754
  H      -2.243579     -7.971073      4.967113
  H      -1.348389     -6.691434      4.128570
  H      -3.959402     -8.068202      3.297694
  H      -2.435508     -8.049208      2.370233
  H      -6.917555     -6.498565      1.836391
  H      -6.052347     -7.482245      3.032908
  H      -4.917078     -5.596563      0.893613
  H      -4.727010     -7.366945      0.963111
  H      -1.880204     -3.588838      1.033655
  H      -3.513852     -3.986995      0.488742
  H      -1.567873     -5.648308      2.180614
  H      -2.306453     -6.111225      0.626500
  C      -3.590455     -2.124197      2.530241
  C      -2.546633     -1.197489      2.332948
  C      -2.783155      0.174018      2.404456
  C      -4.070439      0.627075      2.664382
  F      -4.282018      1.955017      2.789469
  C      -5.142495     -0.258873      2.840152
  C      -6.507253      0.176616      3.147586
  O      -7.384497     -0.554533      3.610144
  C      -6.997843      1.571877      2.737751
  O      -7.073255      1.881180      1.573735
  C      -7.521653      2.454162      3.898751
  O      -7.311607      2.210558      5.051237
  Cl     -8.414096      3.869788      3.337472
  C      -4.878302     -1.633852      2.750754
  C      -7.254698     -5.053199      3.988011
  C      -8.407960     -5.888159      3.887491
  C      -9.656566     -5.537888      4.403258
  C      -9.816268     -4.328093      5.045692
  F     -10.993104     -3.938879      5.544497
  C      -8.686087     -3.474755      5.182533
  C      -8.853184     -2.265812      5.817051
  O      -9.031790     -1.270332      6.338466
  C      -5.757158      0.097822      6.730517
  O      -4.462205     -2.831218      6.189747
  C      -6.151315      0.325963      8.166081
  O      -7.280426      0.366962      8.554211
  Cl     -4.754100      0.550142      9.281240
  C      -7.416779     -3.843326      4.679155
  C      -3.243177     -6.043782      6.422449
  C      -2.108823     -5.975978      7.254224
  C      -2.249586     -5.734574      8.620497
  C      -3.518491     -5.547615      9.160041
  F      -3.623477     -5.259471     10.472274
  C      -4.675721     -5.683583      8.375320
  C      -6.061395     -5.467851      8.816584
  O      -7.044645     -5.909589      8.228158
  C      -6.447671     -4.583529     10.007496
  O      -6.395799     -4.927762     11.161005
  C      -7.081723     -3.239200      9.536634
  O      -7.121062     -2.901059      8.385855
  Cl     -7.728555     -2.279515     10.861199
  C      -4.505469     -5.971719      7.013531
  H      -1.529867     -1.553310      2.159087
  H      -1.974342      0.895649      2.289718
  H      -5.715633     -2.325382      2.840451
  H      -8.325826     -6.859112      3.401547
  H     -10.510543     -6.209147      4.309833
  H      -6.586788     -3.156077      4.811796
  H      -1.109099     -6.056194      6.824288
  H      -1.380537     -5.651838      9.273475
  H      -5.396823     -6.074174      6.394054
  N      -4.421439     -3.550137      5.230984
  N      -4.626157      0.295787      6.195572
  H      -6.606598     -0.228924      6.120856
  H      -3.939383      0.606243      6.903703
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.436255072703
  N      -3.388672     -3.525812      2.541447
  C      -2.813961     -4.113104      1.322324
  C      -2.486854     -5.578816      1.568087
  N      -3.566659     -6.234724      2.356478
  C      -4.806513     -6.464404      1.570091
  C      -6.027729     -6.534478      2.481464
  N      -6.041171     -5.394982      3.416073
  Mo     -4.174501     -4.736902      3.904221
  N      -3.196103     -6.069186      5.011005
  C      -2.360712     -7.068593      4.334733
  C      -3.076175     -7.461822      3.046087
  H      -2.236548     -7.961122      4.968231
  H      -1.348550     -6.679073      4.125631
  H      -3.953486     -8.071054      3.300563
  H      -2.429933     -8.048860      2.372525
  H      -6.918745     -6.517588      1.830891
  H      -6.051116     -7.492826      3.032590
  H      -4.920766     -5.613063      0.885452
  H      -4.723973     -7.382379      0.963549
  H      -1.889362     -3.591077      1.024797
  H      -3.522946     -3.992858      0.482272
  H      -1.571387     -5.649085      2.172426
  H      -2.311880     -6.115203      0.620172
  C      -3.589450     -2.126501      2.526810
  C      -2.540596     -1.205173      2.331629
  C      -2.770055      0.167331      2.407286
  C      -4.054799      0.626890      2.668015
  F      -4.258893      1.955580      2.796632
  C      -5.131998     -0.253648      2.840108
  C      -6.495705      0.187675      3.144870
  O      -7.377485     -0.540582      3.603009
  C      -6.977747      1.585253      2.732907
  O      -7.042321      1.895473      1.568450
  C      -7.511992      2.467605      3.889020
  O      -7.308442      2.227546      5.043259
  Cl     -8.390181      3.888836      3.318311
  C      -4.874813     -1.629675      2.747496
  C      -7.261774     -5.063052      3.976827
  C      -8.412522     -5.901866      3.882463
  C      -9.659966     -5.554623      4.403586
  C      -9.820704     -4.344673      5.045431
  F     -10.996155     -3.959519      5.550742
  C      -8.693341     -3.485891      5.174194
  C      -8.862180     -2.276915      5.809719
  O      -9.041942     -1.282006      6.331835
  C      -5.754832      0.126628      6.740734
  O      -4.497443     -2.819266      6.164736
  C      -6.150726      0.340708      8.178265
  O      -7.279764      0.372546      8.567162
  Cl     -4.754965      0.579914      9.293309
  C      -7.426001     -3.850036      4.662350
  C      -3.244603     -6.032991      6.418238
  C      -2.109130     -5.963381      7.248767
  C      -2.247669     -5.719764      8.614790
  C      -3.515903     -5.534414      9.156485
  F      -3.619278     -5.246011     10.468792
  C      -4.674174     -5.673212      8.373781
  C      -6.059824     -5.467298      8.820362
  O      -7.041540     -5.923313      8.240098
  C      -6.447106     -4.605657     10.027291
  O      -6.386556     -4.967905     11.174862
  C      -7.108477     -3.265260      9.581241
  O      -7.143596     -2.900693      8.438445
  Cl     -7.735826     -2.325002     10.928376
  C      -4.505811     -5.961266      7.011877
  H      -1.525654     -1.565749      2.157023
  H      -1.957250      0.884844      2.294838
  H      -5.715655     -2.317226      2.833856
  H      -8.329203     -6.873502      3.398044
  H     -10.512272     -6.228718      4.315437
  H      -6.597794     -3.160561      4.789482
  H      -1.109964     -6.044668      6.817658
  H      -1.377443     -5.635688      9.266021
  H      -5.398338     -6.067374      6.394638
  N      -4.441842     -3.548211      5.214868
  N      -4.622964      0.333067      6.210127
  H      -6.603637     -0.195297      6.127540
  H      -3.939173      0.640358      6.922845
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.436570213109
  N      -3.395604     -3.529702      2.535706
  C      -2.821764     -4.117101      1.316079
  C      -2.492041     -5.582188      1.562293
  N      -3.569602     -6.239661      2.352648
  C      -4.808280     -6.476547      1.566286
  C      -6.030093     -6.546448      2.476868
  N      -6.047026     -5.403292      3.407086
  Mo     -4.183001     -4.740417      3.896822
  N      -3.199611     -6.066138      5.007718
  C      -2.360096     -7.063238      4.333261
  C      -3.074570     -7.462861      3.045955
  H      -2.231452     -7.953759      4.968701
  H      -1.349860     -6.669593      4.122505
  H      -3.949666     -8.074396      3.302678
  H      -2.426498     -8.049734      2.374009
  H      -6.920771     -6.534499      1.825754
  H      -6.051223     -7.502563      3.031946
  H      -4.924590     -5.628625      0.877689
  H      -4.722245     -7.396892      0.963875
  H      -1.898446     -3.593752      1.017058
  H      -3.532272     -3.998295      0.477112
  H      -1.575499     -5.650419      2.165191
  H      -2.317672     -6.118904      0.614454
  C      -3.589245     -2.129229      2.525707
  C      -2.535996     -1.212434      2.333572
  C      -2.758825      0.160855      2.416007
  C      -4.040966      0.625631      2.680565
  F      -4.237802      1.954594      2.816766
  C      -5.122445     -0.250470      2.849390
  C      -6.484659      0.194962      3.156231
  O      -7.369593     -0.533704      3.607192
  C      -6.963582      1.591853      2.737970
  O      -7.022485      1.898171      1.572135
  C      -7.511499      2.474713      3.887225
  O      -7.316738      2.238956      5.043826
  Cl     -8.391546      3.890301      3.304961
  C      -4.871942     -1.626985      2.749359
  C      -7.268411     -5.072727      3.967047
  C      -8.416799     -5.915109      3.878792
  C      -9.662604     -5.571101      4.406046
  C      -9.823694     -4.361459      5.048253
  F     -10.997109     -3.980597      5.561459
  C      -8.698913     -3.498145      5.168611
  C      -8.866368     -2.290219      5.806151
  O      -9.043669     -1.295972      6.330208
  C      -5.745449      0.152015      6.758312
  O      -4.528601     -2.809596      6.143343
  C      -6.143062      0.350290      8.197821
  O      -7.271962      0.367687      8.587746
  Cl     -4.748971      0.592224      9.315228
  C      -7.434322     -3.857153      4.647552
  C      -3.245516     -6.025239      6.414614
  C      -2.107990     -5.954774      7.242566
  C      -2.242748     -5.709398      8.608550
  C      -3.509492     -5.523861      9.153709
  F      -3.608866     -5.234446     10.466028
  C      -4.669849     -5.664045      8.374116
  C      -6.055144     -5.463796      8.824930
  O      -7.036738     -5.910957      8.237366
  C      -6.443705     -4.598949     10.028748
  O      -6.399452     -4.964043     11.176029
  C      -7.119650     -3.268010      9.576010
  O      -7.148709     -2.904411      8.432848
  Cl     -7.769046     -2.334846     10.917543
  C      -4.504968     -5.952540      7.011898
  H      -1.522949     -1.577183      2.156660
  H      -1.942620      0.874934      2.306377
  H      -5.715765     -2.311214      2.832796
  H      -8.332826     -6.887105      3.395144
  H     -10.513281     -6.247921      4.323161
  H      -6.607866     -3.164609      4.769280
  H      -1.109975     -6.037831      6.809101
  H      -1.370539     -5.625034      9.257080
  H      -5.399318     -6.060716      6.397591
  N      -4.460245     -3.547483      5.200910
  N      -4.612966      0.366669      6.232442
  H      -6.593747     -0.164106      6.141346
  H      -3.932111      0.669240      6.950035
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.436881496387
  N      -3.402690     -3.533054      2.528372
  C      -2.828471     -4.121429      1.309318
  C      -2.495747     -5.585487      1.557657
  N      -3.571606     -6.244307      2.349409
  C      -4.808107     -6.489666      1.561981
  C      -6.031446     -6.558961      2.470507
  N      -6.053321     -5.411298      3.395295
  Mo     -4.192788     -4.742521      3.888109
  N      -3.204699     -6.060082      5.005080
  C      -2.359933     -7.055049      4.334064
  C      -3.072131     -7.462676      3.047956
  H      -2.226794     -7.942803      4.972441
  H      -1.351729     -6.656848      4.122079
  H      -3.944967     -8.076592      3.306830
  H      -2.421439     -8.049782      2.378746
  H      -6.921125     -6.552826      1.817993
  H      -6.050577     -7.512276      3.030441
  H      -4.925988     -5.646007      0.868359
  H      -4.717538     -7.412953      0.964789
  H      -1.906333     -3.596739      1.009115
  H      -3.539760     -4.005156      0.470666
  H      -1.578744     -5.650747      2.160130
  H      -2.320737     -6.123275      0.610549
  C      -3.590056     -2.131601      2.521496
  C      -2.532545     -1.218974      2.333569
  C      -2.749484      0.155029      2.420800
  C      -4.029794      0.624536      2.685997
  F      -4.220858      1.953848      2.826529
  C      -5.115359     -0.247389      2.850534
  C      -6.476852      0.202681      3.155221
  O      -7.363973     -0.522392      3.607214
  C      -6.949412      1.601729      2.736205
  O      -6.996968      1.910654      1.570542
  C      -7.500290      2.485978      3.882889
  O      -7.311701      2.249571      5.040347
  Cl     -8.366050      3.908727      3.296438
  C      -4.870781     -1.624411      2.745366
  C      -7.276169     -5.082624      3.953273
  C      -8.421399     -5.929574      3.871198
  C      -9.666008     -5.589547      4.403875
  C      -9.828720     -4.379941      5.045619
  F     -11.000451     -4.004142      5.566287
  C      -8.707417     -3.511132      5.157183
  C      -8.873894     -2.304023      5.796129
  O      -9.048715     -1.310209      6.321671
  C      -5.740319      0.179030      6.772098
  O      -4.562256     -2.797602      6.119279
  C      -6.140762      0.361416      8.213144
  O      -7.269624      0.361036      8.603330
  Cl     -4.749161      0.600129      9.335143
  C      -7.445175     -3.864020      4.627540
  C      -3.249427     -6.014066      6.411617
  C      -2.110654     -5.940796      7.237990
  C      -2.243307     -5.694097      8.603874
  C      -3.509478     -5.511572      9.151431
  F      -3.607246     -5.222503     10.463944
  C      -4.670796     -5.655003      8.373910
  C      -6.055940     -5.463879      8.829151
  O      -7.036229     -5.917528      8.244413
  C      -6.446760     -4.613516     10.042276
  O      -6.385473     -4.983706     11.187124
  C      -7.121907     -3.276416      9.605520
  O      -7.157349     -2.902443      8.466057
  Cl     -7.760521     -2.354339     10.959957
  C      -4.507814     -5.942776      7.011295
  H      -1.521008     -1.587668      2.156203
  H      -1.930178      0.866026      2.314352
  H      -5.717416     -2.305626      2.824699
  H      -8.335800     -6.902189      3.389029
  H     -10.514354     -6.269929      4.326382
  H      -6.621300     -3.167428      4.743528
  H      -1.113297     -6.023760      6.802978
  H      -1.369854     -5.607894      9.250488
  H      -5.403221     -6.054508      6.399146
  N      -4.480998     -3.544486      5.184558
  N      -4.606885      0.402005      6.251890
  H      -6.587521     -0.131467      6.150587
  H      -3.929623      0.699969      6.974843
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437153648958
  N      -3.409282     -3.537320      2.521666
  C      -2.835060     -4.125780      1.302793
  C      -2.499345     -5.588850      1.552396
  N      -3.573720     -6.249480      2.344856
  C      -4.807823     -6.502761      1.555963
  C      -6.032925     -6.571899      2.462180
  N      -6.059903     -5.420346      3.382401
  Mo     -4.202880     -4.746226      3.879189
  N      -3.209853     -6.055753      5.001238
  C      -2.360394     -7.048962      4.333149
  C      -3.070290     -7.463594      3.048003
  H      -2.223036     -7.934085      4.974244
  H      -1.354144     -6.646452      4.119963
  H      -3.941130     -8.079601      3.308777
  H      -2.417266     -8.050919      2.381247
  H      -6.921545     -6.570890      1.808261
  H      -6.050304     -7.522723      3.026374
  H      -4.926938     -5.663248      0.857452
  H      -4.712596     -7.428763      0.963743
  H      -1.914056     -3.599723      1.001512
  H      -3.547185     -4.011528      0.464587
  H      -1.582040     -5.651561      2.154605
  H      -2.323436     -6.127057      0.605701
  C      -3.590929     -2.134980      2.518901
  C      -2.528903     -1.226312      2.338058
  C      -2.739667      0.148276      2.432155
  C      -4.018387      0.622123      2.697525
  F      -4.204052      1.951578      2.843754
  C      -5.108156     -0.245671      2.855525
  C      -6.468724      0.209243      3.158816
  O      -7.357704     -0.511705      3.613225
  C      -6.934133      1.611596      2.741631
  O      -6.973665      1.923719      1.576568
  C      -7.488342      2.494812      3.887319
  O      -7.307232      2.254401      5.045079
  Cl     -8.346460      3.921672      3.300039
  C      -4.869830     -1.623020      2.742721
  C      -7.284194     -5.094938      3.939517
  C      -8.425602     -5.947402      3.864543
  C      -9.668611     -5.613060      4.405024
  C      -9.833608     -4.404117      5.047735
  F     -11.003144     -4.035518      5.578259
  C      -8.716937     -3.528296      5.148958
  C      -8.881587     -2.321724      5.791225
  O      -9.052220     -1.328709      6.319649
  C      -5.732772      0.199580      6.791450
  O      -4.593295     -2.791695      6.097123
  C      -6.134961      0.364258      8.234407
  O      -7.263792      0.352783      8.624394
  Cl     -4.745348      0.604664      9.358959
  C      -7.456968     -3.873549      4.608100
  C      -3.252973     -6.005131      6.407583
  C      -2.112453     -5.929026      7.231646
  C      -2.242361     -5.679066      8.597080
  C      -3.507563     -5.495659      9.146598
  F      -3.603057     -5.202276     10.458323
  C      -4.670206     -5.641794      8.371720
  C      -6.054187     -5.450905      8.830277
  O      -7.035594     -5.910590      8.251913
  C      -6.442355     -4.600191     10.043713
  O      -6.373411     -4.967486     11.189052
  C      -7.130897     -3.269597      9.607095
  O      -7.178642     -2.900102      8.466732
  Cl     -7.770837     -2.349877     10.963092
  C      -4.510079     -5.932859      7.009380
  H      -1.518882     -1.599045      2.160431
  H      -1.917199      0.856333      2.330768
  H      -5.719359     -2.301217      2.816230
  H      -8.338254     -6.920182      3.382993
  H     -10.513802     -6.298028      4.333635
  H      -6.636812     -3.172404      4.717137
  H      -1.116037     -6.012188      6.794525
  H      -1.367373     -5.590246      9.241263
  H      -5.406779     -6.045876      6.399361
  N      -4.500492     -3.545171      5.169585
  N      -4.598216      0.430284      6.275867
  H      -6.579152     -0.103680      6.164971
  H      -3.923871      0.722142      7.004116
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437392818989
  N      -3.415269     -3.539888      2.514745
  C      -2.840969     -4.129138      1.296580
  C      -2.502819     -5.591143      1.548489
  N      -3.576420     -6.252827      2.341315
  C      -4.807900     -6.513828      1.550626
  C      -6.035092     -6.581988      2.454037
  N      -6.066899     -5.426298      3.369254
  Mo     -4.213249     -4.747348      3.870811
  N      -3.216101     -6.048438      4.998485
  C      -2.362457     -7.040781      4.333802
  C      -3.069979     -7.462547      3.049732
  H      -2.221646     -7.923006      4.978076
  H      -1.357870     -6.634651      4.119559
  H      -3.939278     -8.079949      3.312492
  H      -2.414830     -8.050837      2.385905
  H      -6.922532     -6.585747      1.798568
  H      -6.051310     -7.530153      3.022686
  H      -4.927569     -5.678865      0.846721
  H      -4.708187     -7.442857      0.963908
  H      -1.920729     -3.602368      0.994073
  H      -3.553526     -4.017232      0.458424
  H      -1.585699     -5.651191      2.151192
  H      -2.325330     -6.130363      0.602658
  C      -3.592005     -2.136790      2.515230
  C      -2.525486     -1.231971      2.342159
  C      -2.729710      0.143101      2.444185
  C      -4.006740      0.621191      2.710486
  F      -4.186859      1.950547      2.864404
  C      -5.100549     -0.242482      2.862014
  C      -6.459188      0.217223      3.168034
  O      -7.351602     -0.503484      3.615469
  C      -6.921445      1.618466      2.742275
  O      -6.952599      1.925785      1.575675
  C      -7.482825      2.507003      3.880283
  O      -7.309524      2.271364      5.040195
  Cl     -8.338804      3.929896      3.281377
  C      -4.868949     -1.620087      2.739735
  C      -7.292331     -5.104191      3.925996
  C      -8.429499     -5.962770      3.859760
  C      -9.670545     -5.634380      4.408886
  C      -9.838287     -4.425349      5.051255
  F     -11.005260     -4.064237      5.592209
  C      -8.727182     -3.541681      5.139521
  C      -8.888118     -2.333824      5.782308
  O      -9.051273     -1.339951      6.311396
  C      -5.721152      0.222826      6.803995
  O      -4.622220     -2.783042      6.075199
  C      -6.126243      0.372833      8.247804
  O      -7.255636      0.353385      8.635774
  Cl     -4.739378      0.608265      9.376804
  C      -7.469453     -3.879275      4.587228
  C      -3.257429     -5.994093      6.404964
  C      -2.115187     -5.914102      7.226375
  C      -2.242856     -5.664576      8.592028
  C      -3.507549     -5.486045      9.144375
  F      -3.601162     -5.194914     10.456720
  C      -4.671323     -5.635589      8.371926
  C      -6.054831     -5.452254      8.834540
  O      -7.036184     -5.910323      8.254740
  C      -6.443958     -4.607775     10.052050
  O      -6.368931     -4.978048     11.196038
  C      -7.132521     -3.275137      9.622286
  O      -7.179796     -2.898654      8.484311
  Cl     -7.772455     -2.362488     10.983893
  C      -4.513527     -5.924746      7.008712
  H      -1.517072     -1.608886      2.164121
  H      -1.903990      0.848148      2.348640
  H      -5.721445     -2.295077      2.808008
  H      -8.340309     -6.936100      3.379606
  H     -10.511958     -6.324722      4.345024
  H      -6.653572     -3.172375      4.687392
  H      -1.119644     -5.994623      6.786838
  H      -1.366604     -5.573243      9.234138
  H      -5.411213     -6.040458      6.400683
  N      -4.519016     -3.542772      5.154868
  N      -4.584735      0.458050      6.293117
  H      -6.566174     -0.073050      6.172181
  H      -3.913257      0.743579      7.026679
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437605797598
  N      -3.422102     -3.542506      2.507360
  C      -2.846563     -4.132947      1.290593
  C      -2.506098     -5.593925      1.545286
  N      -3.579342     -6.256518      2.337909
  C      -4.808069     -6.525003      1.545320
  C      -6.037140     -6.592967      2.446138
  N      -6.073453     -5.433797      3.356712
  Mo     -4.223229     -4.748982      3.862877
  N      -3.222430     -6.041136      4.996146
  C      -2.365386     -7.033400      4.335018
  C      -3.070401     -7.461871      3.051854
  H      -2.222300     -7.912905      4.982468
  H      -1.361960     -6.624681      4.120195
  H      -3.938393     -8.080503      3.316175
  H      -2.412961     -8.051284      2.391278
  H      -6.923653     -6.601270      1.789448
  H      -6.051769     -7.538948      3.018449
  H      -4.928490     -5.694185      0.836613
  H      -4.703841     -7.456677      0.963584
  H      -1.926886     -3.605592      0.987264
  H      -3.558817     -4.023748      0.451807
  H      -1.589630     -5.651117      2.149241
  H      -2.326163     -6.134405      0.600620
  C      -3.594582     -2.138787      2.509309
  C      -2.523764     -1.237810      2.342677
  C      -2.721768      0.137770      2.449562
  C      -3.997617      0.620220      2.714146
  F      -4.173279      1.949672      2.872090
  C      -5.095369     -0.239429      2.858886
  C      -6.452884      0.225550      3.162636
  O      -7.347091     -0.489261      3.615591
  C      -6.906233      1.632196      2.744461
  O      -6.932214      1.946560      1.579659
  C      -7.465408      2.516769      3.886496
  O      -7.294763      2.273103      5.045269
  Cl     -8.314087      3.946769      3.295071
  C      -4.869898     -1.617533      2.731892
  C      -7.299093     -5.115354      3.914540
  C      -8.431215     -5.981169      3.858363
  C      -9.670078     -5.659775      4.416324
  C      -9.841099     -4.450463      5.057387
  F     -11.005084     -4.097386      5.609578
  C      -8.736298     -3.558583      5.131412
  C      -8.892035     -2.350389      5.773574
  O      -9.045985     -1.355249      6.302881
  C      -5.709759      0.242095      6.819762
  O      -4.652027     -2.773842      6.055214
  C      -6.119973      0.375452      8.263666
  O      -7.250754      0.346760      8.647107
  Cl     -4.738079      0.602618      9.399770
  C      -7.481219     -3.887013      4.567904
  C      -3.260905     -5.982464      6.402985
  C      -2.116766     -5.897288      7.220943
  C      -2.242207     -5.646647      8.586647
  C      -3.506266     -5.472144      9.141858
  F      -3.597345     -5.181423     10.454453
  C      -4.671463     -5.625700      8.372309
  C      -6.054678     -5.446608      8.837356
  O      -7.035905     -5.905786      8.258190
  C      -6.444709     -4.604236     10.056266
  O      -6.371724     -4.978165     11.199237
  C      -7.142021     -3.276505      9.628184
  O      -7.190054     -2.897453      8.491258
  Cl     -7.794183     -2.372437     10.990689
  C      -4.515995     -5.915356      7.008773
  H      -1.516698     -1.618872      2.165697
  H      -1.892815      0.839679      2.359207
  H      -5.725574     -2.288902      2.795430
  H      -8.339299     -6.955171      3.380001
  H     -10.506872     -6.356435      4.361021
  H      -6.670161     -3.172340      4.657876
  H      -1.122127     -5.974914      6.778950
  H      -1.364848     -5.551776      9.226731
  H      -5.414647     -6.034005      6.402828
  N      -4.538373     -3.540354      5.140680
  N      -4.571868      0.482379      6.314824
  H      -6.553264     -0.046501      6.182017
  H      -3.903719      0.760952      7.054055
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437791274961
  N      -3.427772     -3.543863      2.502952
  C      -2.851287     -4.133629      1.286578
  C      -2.509422     -5.594137      1.541692
  N      -3.582838     -6.257954      2.333027
  C      -4.808804     -6.532016      1.537989
  C      -6.039820     -6.601069      2.436065
  N      -6.080382     -5.439939      3.343762
  Mo     -4.233231     -4.750698      3.856024
  N      -3.229290     -6.035638      4.992793
  C      -2.369876     -7.027940      4.333942
  C      -3.072497     -7.460454      3.050895
  H      -2.225765     -7.905824      4.983337
  H      -1.367059     -6.617586      4.119395
  H      -3.939729     -8.079983      3.315701
  H      -2.413155     -8.050568      2.392808
  H      -6.925441     -6.612645      1.778203
  H      -6.053039     -7.545929      3.010296
  H      -4.929660     -5.703911      0.826130
  H      -4.700370     -7.465218      0.959467
  H      -1.932011     -3.605472      0.983362
  H      -3.563211     -4.025360      0.447367
  H      -1.593737     -5.649978      2.146934
  H      -2.327332     -6.134644      0.597465
  C      -3.595516     -2.139502      2.508461
  C      -2.519800     -1.242528      2.351838
  C      -2.711509      0.133317      2.465228
  C      -3.986509      0.620268      2.725963
  F      -4.157092      1.949610      2.890144
  C      -5.088914     -0.235121      2.860277
  C      -6.445537      0.234953      3.160968
  O      -7.344981     -0.478092      3.605952
  C      -6.891410      1.643683      2.741434
  O      -6.910113      1.958623      1.576628
  C      -7.455508      2.528774      3.880556
  O      -7.290070      2.285130      5.040131
  Cl     -8.301319      3.958569      3.285136
  C      -4.869522     -1.613712      2.727200
  C      -7.305903     -5.126687      3.904646
  C      -8.431854     -6.001115      3.859962
  C      -9.667983     -5.688708      4.429163
  C      -9.843241     -4.479488      5.069510
  F     -11.003717     -4.136409      5.634895
  C      -8.746546     -3.577164      5.127573
  C      -8.898505     -2.367722      5.769134
  O      -9.042901     -1.371117      6.298370
  C      -5.697669      0.254912      6.835980
  O      -4.679985     -2.770520      6.039458
  C      -6.112671      0.373177      8.279673
  O      -7.244952      0.339419      8.658508
  Cl     -4.735001      0.587600      9.422772
  C      -7.493964     -3.895158      4.550784
  C      -3.265365     -5.974073      6.400005
  C      -2.119767     -5.884327      7.215130
  C      -2.243601     -5.632272      8.580774
  C      -3.507163     -5.459914      9.137764
  F      -3.596604     -5.166726     10.449949
  C      -4.673383     -5.616688      8.370557
  C      -6.055831     -5.436723      8.837221
  O      -7.037914     -5.901601      8.264078
  C      -6.443729     -4.592922     10.056133
  O      -6.363556     -4.964500     11.199458
  C      -7.148237     -3.269615      9.628074
  O      -7.204302     -2.894120      8.490406
  Cl     -7.796036     -2.362821     10.991546
  C      -4.519724     -5.908489      7.007162
  H      -1.513818     -1.627782      2.177679
  H      -1.878823      0.831797      2.383032
  H      -5.728636     -2.281300      2.783506
  H      -8.336591     -6.975315      3.382591
  H     -10.499066     -6.392864      4.383583
  H      -6.689036     -3.172348      4.628518
  H      -1.125801     -5.958903      6.771189
  H      -1.365575     -5.533647      9.219372
  H      -5.419055     -6.028658      6.402597
  N      -4.556416     -3.540890      5.130172
  N      -4.557577      0.497648      6.336329
  H      -6.539345     -0.025100      6.191779
  H      -3.891847      0.768268      7.080916
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437811004292
  N      -3.440233     -3.547437      2.490724
  C      -2.864110     -4.139137      1.274926
  C      -2.518134     -5.598328      1.533348
  N      -3.589561     -6.263311      2.326407
  C      -4.811665     -6.550781      1.529482
  C      -6.044968     -6.619275      2.424572
  N      -6.092859     -5.451301      3.323169
  Mo     -4.250835     -4.752028      3.842177
  N      -3.239432     -6.021973      4.988135
  C      -2.373817     -7.013139      4.334561
  C      -3.073342     -7.457717      3.053699
  H      -2.224783     -7.886572      4.989116
  H      -1.373358     -6.597867      4.118216
  H      -3.937544     -8.079877      3.322290
  H      -2.410220     -8.049297      2.400580
  H      -6.929776     -6.639804      1.765556
  H      -6.054298     -7.560017      3.005863
  H      -4.934985     -5.729622      0.809636
  H      -4.695848     -7.488496      0.959220
  H      -1.946318     -3.609942      0.969244
  H      -3.577320     -4.034480      0.436010
  H      -1.602274     -5.649766      2.138827
  H      -2.334145     -6.140910      0.590560
  C      -3.597630     -2.141356      2.500566
  C      -2.512953     -1.253160      2.354851
  C      -2.691952      0.123716      2.478288
  C      -3.962912      0.621020      2.739218
  F      -4.121626      1.951008      2.912789
  C      -5.073755     -0.225025      2.863372
  C      -6.426679      0.254945      3.165797
  O      -7.331614     -0.449581      3.607176
  C      -6.860159      1.663684      2.750891
  O      -6.866445      1.983293      1.588561
  C      -7.425534      2.551986      3.883457
  O      -7.265502      2.309857      5.035848
  Cl     -8.266132      3.990755      3.281537
  C      -4.867448     -1.604885      2.719058
  C      -7.318533     -5.145348      3.886905
  C      -8.434226     -6.034691      3.860854
  C      -9.666896     -5.736269      4.445679
  C      -9.849133     -4.526042      5.082645
  F     -11.004478     -4.197557      5.667121
  C      -8.764982     -3.606405      5.114663
  C      -8.912190     -2.395439      5.754155
  O      -9.042430     -1.396477      6.283030
  C      -5.684457      0.287870      6.858083
  O      -4.732147     -2.752587      6.003508
  C      -6.108883      0.381144      8.300104
  O      -7.241904      0.334974      8.667785
  Cl     -4.740563      0.585851      9.456754
  C      -7.516516     -3.907573      4.518856
  C      -3.271148     -5.954466      6.395740
  C      -2.122834     -5.855477      7.205238
  C      -2.242650     -5.602250      8.570807
  C      -3.504713     -5.439041      9.133507
  F      -3.589949     -5.146505     10.445808
  C      -4.673122     -5.605098      8.372254
  C      -6.054845     -5.438054      8.845565
  O      -7.036082     -5.906730      8.271693
  C      -6.446135     -4.598500     10.066993
  O      -6.361111     -4.973542     11.210226
  C      -7.161729     -3.275574      9.639137
  O      -7.216847     -2.892466      8.500416
  Cl     -7.821254     -2.380046     10.994113
  C      -4.523291     -5.895946      7.008257
  H      -1.510263     -1.647070      2.181377
  H      -1.852579      0.815140      2.404421
  H      -5.733303     -2.264828      2.768190
  H      -8.332591     -7.010435      3.387183
  H     -10.489000     -6.452821      4.415872
  H      -6.721416     -3.171912      4.577648
  H      -1.130493     -5.923926      6.757141
  H      -1.362798     -5.496603      9.205359
  H      -5.424045     -6.023191      6.408163
  N      -4.590371     -3.535292      5.106918
  N      -4.541412      0.537957      6.369551
  H      -6.522715      0.019160      6.204325
  H      -3.881021      0.797540      7.122273
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437134561489
  N      -3.453215     -3.550305      2.475967
  C      -2.878565     -4.145082      1.261235
  C      -2.529420     -5.602910      1.524329
  N      -3.598671     -6.267911      2.320193
  C      -4.816679     -6.569646      1.522285
  C      -6.051034     -6.637214      2.414920
  N      -6.105998     -5.461598      3.302608
  Mo     -4.269795     -4.750929      3.826520
  N      -3.251110     -6.004070      4.982069
  C      -2.380173     -6.995641      4.335252
  C      -3.076520     -7.453467      3.057794
  H      -2.226537     -7.863915      4.995836
  H      -1.382038     -6.576148      4.116765
  H      -3.937411     -8.078097      3.330724
  H      -2.409866     -8.047112      2.410349
  H      -6.935464     -6.668178      1.755772
  H      -6.055358     -7.573281      3.004092
  H      -4.942846     -5.756040      0.793772
  H      -4.693550     -7.512296      0.961277
  H      -1.962131     -3.615754      0.952463
  H      -3.593038     -4.043813      0.422838
  H      -1.613390     -5.649368      2.129917
  H      -2.343855     -6.148828      0.583879
  C      -3.598323     -2.142700      2.489843
  C      -2.502414     -1.266200      2.356474
  C      -2.665748      0.111916      2.487607
  C      -3.932189      0.621611      2.747375
  F      -4.077020      1.952333      2.928956
  C      -5.052261     -0.213526      2.862877
  C      -6.400923      0.279317      3.163715
  O      -7.315389     -0.416799      3.608829
  C      -6.817362      1.704717      2.740022
  O      -6.808652      2.037330      1.562890
  C      -7.388801      2.595316      3.878089
  O      -7.241338      2.341715      5.045987
  Cl     -8.214059      4.055340      3.257896
  C      -4.862341     -1.594462      2.707934
  C      -7.331011     -5.165112      3.870504
  C      -8.432314     -6.074719      3.867014
  C      -9.661392     -5.795234      4.470355
  C      -9.854133     -4.583800      5.102849
  F     -11.003687     -4.274555      5.709738
  C      -8.787048     -3.642088      5.104318
  C      -8.932136     -2.430382      5.742357
  O      -9.048165     -1.431503      6.271802
  C      -5.679233      0.313481      6.884600
  O      -4.787763     -2.733081      5.966839
  C      -6.114445      0.379248      8.326039
  O      -7.250423      0.321889      8.683340
  Cl     -4.754037      0.573201      9.496466
  C      -7.542702     -3.921164      4.486463
  C      -3.277535     -5.929012      6.389913
  C      -2.126501     -5.819397      7.193704
  C      -2.243263     -5.565681      8.559429
  C      -3.504817     -5.413613      9.126936
  F      -3.587666     -5.123245     10.439744
  C      -4.674536     -5.589263      8.370134
  C      -6.056371     -5.436363      8.847573
  O      -7.033812     -5.908050      8.272560
  C      -6.454067     -4.611288     10.076004
  O      -6.368508     -4.991765     11.210784
  C      -7.168511     -3.293647      9.666174
  O      -7.220334     -2.906453      8.534198
  Cl     -7.830997     -2.406696     11.021172
  C      -4.527426     -5.878138      7.005964
  H      -1.503993     -1.671530      2.185101
  H      -1.818560      0.794230      2.421631
  H      -5.736399     -2.244924      2.751085
  H      -8.320606     -7.052626      3.398269
  H     -10.471069     -6.528150      4.459908
  H      -6.761144     -3.168448      4.522884
  H      -1.135701     -5.880565      6.741680
  H      -1.362317     -5.452351      9.190906
  H      -5.429219     -6.012779      6.409300
  N      -4.626158     -3.526891      5.081660
  N      -4.531633      0.573636      6.407472
  H      -6.513601      0.057407      6.220122
  H      -3.878503      0.821766      7.169703
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.426717251112
  N      -3.457084     -3.548709      2.467164
  C      -2.880201     -4.143634      1.254931
  C      -2.531025     -5.600161      1.520735
  N      -3.599750     -6.263970      2.317825
  C      -4.815919     -6.570943      1.521051
  C      -6.049236     -6.639744      2.413588
  N      -6.106091     -5.462248      3.297065
  Mo     -4.272706     -4.746114      3.820621
  N      -3.254084     -5.994229      4.977481
  C      -2.383246     -6.987254      4.335285
  C      -3.076360     -7.447811      3.058762
  H      -2.231973     -7.854642      4.997027
  H      -1.384776     -6.568733      4.119004
  H      -3.936170     -8.073786      3.331187
  H      -2.408272     -8.041580      2.414150
  H      -6.933617     -6.675635      1.755380
  H      -6.050569     -7.575007      3.003944
  H      -4.943727     -5.758890      0.791445
  H      -4.690471     -7.514084      0.962799
  H      -1.964923     -3.612892      0.946653
  H      -3.592800     -4.044026      0.416258
  H      -1.615851     -5.644125      2.126951
  H      -2.344532     -6.148640      0.582876
  C      -3.598294     -2.140158      2.477655
  C      -2.497375     -1.269370      2.340184
  C      -2.655474      0.111273      2.462719
  C      -3.922191      0.628816      2.721757
  F      -4.062990      1.962079      2.898788
  C      -5.045501     -0.202783      2.845275
  C      -6.389920      0.299010      3.156744
  O      -7.311449     -0.415508      3.593829
  C      -6.790541      1.721536      2.727495
  O      -6.781935      2.008454      1.609298
  C      -7.348121      2.610874      3.868762
  O      -7.215734      2.360735      5.075579
  Cl     -8.118651      4.022834      3.306743
  C      -4.860522     -1.587103      2.695109
  C      -7.328550     -5.170156      3.872680
  C      -8.421083     -6.092276      3.883787
  C      -9.647590     -5.823594      4.499449
  C      -9.845430     -4.611759      5.129775
  F     -10.991271     -4.311487      5.748370
  C      -8.788832     -3.658728      5.114696
  C      -8.942230     -2.446446      5.749614
  O      -9.055956     -1.447970      6.278214
  C      -5.685573      0.306644      6.882556
  O      -4.801703     -2.729366      5.955335
  C      -6.121621      0.366536      8.328496
  O      -7.273705      0.303754      8.698934
  Cl     -4.756873      0.565332      9.501584
  C      -7.546954     -3.925348      4.484423
  C      -3.282006     -5.912288      6.384217
  C      -2.135371     -5.799116      7.192469
  C      -2.260431     -5.543455      8.556960
  C      -3.525719     -5.392193      9.116445
  F      -3.616604     -5.101659     10.428546
  C      -4.691008     -5.567367      8.352023
  C      -6.077359     -5.412894      8.817445
  O      -7.045478     -5.872239      8.233229
  C      -6.485002     -4.610431     10.059174
  O      -6.413685     -5.011069     11.180559
  C      -7.173019     -3.307506      9.696039
  O      -7.214930     -2.926141      8.581424
  Cl     -7.831757     -2.437826     11.125788
  C      -4.535136     -5.859445      6.990725
  H      -1.499458     -1.680844      2.170829
  H      -1.804210      0.788753      2.391957
  H      -5.737341     -2.234640      2.745654
  H      -8.302981     -7.071146      3.417362
  H     -10.449941     -6.563932      4.500752
  H      -6.773525     -3.163616      4.506805
  H      -1.142562     -5.860690      6.747210
  H      -1.384379     -5.429049      9.194877
  H      -5.434249     -5.996572      6.388504
  N      -4.635589     -3.523499      5.070611
  N      -4.537087      0.568612      6.401744
  H      -6.522131      0.052403      6.218034
  H      -3.884806      0.815531      7.166628
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.429146078312
  N      -3.454013     -3.548208      2.471048
  C      -2.872383     -4.143973      1.260412
  C      -2.524604     -5.601808      1.527052
  N      -3.597564     -6.265745      2.319798
  C      -4.811438     -6.569512      1.517309
  C      -6.050259     -6.635820      2.403742
  N      -6.109015     -5.459209      3.289779
  Mo     -4.274657     -4.746895      3.821495
  N      -3.260774     -6.000611      4.981513
  C      -2.389195     -6.992651      4.339822
  C      -3.079294     -7.451089      3.060331
  H      -2.240682     -7.860854      5.000737
  H      -1.389288     -6.575054      4.126232
  H      -3.941449     -8.075972      3.329430
  H      -2.409714     -8.044895      2.416680
  H      -6.930996     -6.668477      1.740134
  H      -6.057624     -7.571180      2.993372
  H      -4.933753     -5.757042      0.788013
  H      -4.685678     -7.512095      0.958861
  H      -1.955079     -3.613294      0.955389
  H      -3.582345     -4.044632      0.419234
  H      -1.611088     -5.647330      2.136561
  H      -2.335550     -6.149240      0.588549
  C      -3.594857     -2.138889      2.483696
  C      -2.496686     -1.263069      2.349702
  C      -2.658502      0.115796      2.475961
  C      -3.925591      0.627977      2.730243
  F      -4.069029      1.959180      2.907560
  C      -5.048302     -0.205380      2.845588
  C      -6.397806      0.293964      3.142492
  O      -7.315410     -0.404777      3.572492
  C      -6.808817      1.718467      2.719268
  O      -6.780579      2.045142      1.543886
  C      -7.381769      2.584362      3.872970
  O      -7.242605      2.338347      5.033653
  Cl     -8.184144      3.984264      3.323762
  C      -4.859557     -1.588220      2.696701
  C      -7.335792     -5.163018      3.858478
  C      -8.434719     -6.072745      3.855740
  C      -9.661616     -5.794097      4.460782
  C      -9.854349     -4.584585      5.093209
  F     -11.001556     -4.274690      5.701287
  C      -8.791923     -3.643149      5.092932
  C      -8.948615     -2.432861      5.728374
  O      -9.067345     -1.430570      6.255215
  C      -5.691535      0.312282      6.868863
  O      -4.805081     -2.724869      5.957578
  C      -6.126188      0.381197      8.311365
  O      -7.272023      0.318049      8.682420
  Cl     -4.762775      0.577921      9.478380
  C      -7.550003     -3.920129      4.474033
  C      -3.288361     -5.922822      6.389402
  C      -2.136304     -5.816150      7.193162
  C      -2.247995     -5.563268      8.559897
  C      -3.506241     -5.411808      9.133392
  F      -3.580311     -5.124840     10.448384
  C      -4.681307     -5.584933      8.381694
  C      -6.060546     -5.435808      8.875727
  O      -7.052124     -5.896487      8.300994
  C      -6.434234     -4.623971     10.121676
  O      -6.322576     -5.043555     11.278765
  C      -7.153285     -3.304414      9.719991
  O      -7.213019     -2.907000      8.544667
  Cl     -7.790790     -2.449335     11.203655
  C      -4.539562     -5.869268      7.012382
  H      -1.496643     -1.668941      2.182488
  H      -1.808435      0.796538      2.409943
  H      -5.733855     -2.237120      2.739572
  H      -8.322632     -7.047660      3.385677
  H     -10.469618     -6.523332      4.450982
  H      -6.770250     -3.166741      4.507065
  H      -1.145517     -5.880555      6.740136
  H      -1.364072     -5.452776      9.189623
  H      -5.445044     -6.004050      6.419299
  N      -4.638171     -3.522055      5.071826
  N      -4.543605      0.571499      6.392857
  H      -6.526658      0.055114      6.202218
  H      -3.890449      0.820077      7.158448
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.429475293347
  N      -3.456304     -3.549653      2.474730
  C      -2.878664     -4.144418      1.260806
  C      -2.529388     -5.602323      1.523240
  N      -3.598790     -6.268850      2.318627
  C      -4.815590     -6.573158      1.519551
  C      -6.051599     -6.642208      2.411035
  N      -6.109654     -5.466136      3.299200
  Mo     -4.273708     -4.751292      3.825770
  N      -3.252685     -6.005274      4.981991
  C      -2.380878     -6.996756      4.335225
  C      -3.075817     -7.454433      3.056477
  H      -2.228408     -7.865483      4.994912
  H      -1.382267     -6.577718      4.117823
  H      -3.936160     -8.080573      3.327971
  H      -2.407304     -8.046800      2.409561
  H      -6.934705     -6.675047      1.750563
  H      -6.055510     -7.578056      3.000068
  H      -4.942081     -5.759919      0.791482
  H      -4.690491     -7.515392      0.959166
  H      -1.962482     -3.613986      0.953707
  H      -3.591936     -4.043429      0.422222
  H      -1.613763     -5.648106      2.129279
  H      -2.343155     -6.147794      0.582570
  C      -3.595328     -2.140284      2.489202
  C      -2.498305     -1.266561      2.355561
  C      -2.658938      0.110597      2.488132
  C      -3.922650      0.623175      2.748137
  F      -4.062234      1.952510      2.931901
  C      -5.044965     -0.207024      2.861492
  C      -6.392067      0.287983      3.163403
  O      -7.300075     -0.397795      3.585216
  C      -6.815329      1.704396      2.766527
  O      -6.803535      2.057823      1.577006
  C      -7.385202      2.574937      3.907313
  O      -7.231020      2.318665      5.020820
  Cl     -8.226059      4.018039      3.322973
  C      -4.857342     -1.587023      2.706090
  C      -7.335848     -5.173008      3.870839
  C      -8.435505     -6.080974      3.871100
  C      -9.660931     -5.800733      4.477946
  C      -9.852316     -4.589888      5.109975
  F     -10.997529     -4.277622      5.720765
  C      -8.789106     -3.649410      5.106951
  C      -8.936245     -2.437365      5.742389
  O      -9.048834     -1.432041      6.267896
  C      -5.685519      0.304920      6.881614
  O      -4.799968     -2.736740      5.961672
  C      -6.119291      0.375430      8.318285
  O      -7.233428      0.319624      8.677204
  Cl     -4.762185      0.566889      9.477976
  C      -7.548416     -3.929912      4.485920
  C      -3.279567     -5.924570      6.389238
  C      -2.129782     -5.812755      7.195099
  C      -2.248565     -5.553390      8.559945
  C      -3.511205     -5.399723      9.124195
  F      -3.597476     -5.103775     10.435922
  C      -4.679063     -5.578918      8.364845
  C      -6.060118     -5.426137      8.840322
  O      -7.038281     -5.893190      8.266651
  C      -6.454481     -4.605355     10.070150
  O      -6.366712     -4.984867     11.196697
  C      -7.165751     -3.282500      9.652839
  O      -7.212513     -2.907529      8.554783
  Cl     -7.828871     -2.380180     11.019272
  C      -4.530204     -5.871444      7.001872
  H      -1.500494     -1.672239      2.185229
  H      -1.809757      0.790173      2.423261
  H      -5.731407     -2.234154      2.749032
  H      -8.325587     -7.056408      3.401763
  H     -10.469491     -6.530677      4.469963
  H      -6.766364     -3.176912      4.517768
  H      -1.137372     -5.876477      6.745356
  H      -1.368717     -5.437626      9.193085
  H      -5.431230     -6.008916      6.403638
  N      -4.636046     -3.527249      5.079822
  N      -4.538523      0.561851      6.407644
  H      -6.513358      0.049714      6.217658
  H      -3.884771      0.808102      7.169717
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.427778098829
  N      -3.456876     -3.547377      2.480911
  C      -2.877175     -4.139430      1.266922
  C      -2.528187     -5.595840      1.529046
  N      -3.599160     -6.260556      2.322989
  C      -4.815949     -6.563818      1.522826
  C      -6.052651     -6.634142      2.413894
  N      -6.110436     -5.459696      3.300799
  Mo     -4.273731     -4.745534      3.829351
  N      -3.254523     -6.000370      4.983514
  C      -2.381222     -6.989528      4.336597
  C      -3.076675     -7.446601      3.058213
  H      -2.229322     -7.859093      4.996020
  H      -1.381674     -6.570324      4.120571
  H      -3.937648     -8.073192      3.328880
  H      -2.408184     -8.038122      2.409231
  H      -6.936166     -6.666592      1.752782
  H      -6.057230     -7.570777      3.002223
  H      -4.942037     -5.749519      0.795601
  H      -4.690045     -7.505337      0.960878
  H      -1.960963     -3.607282      0.960873
  H      -3.590323     -4.038395      0.427123
  H      -1.612973     -5.642613      2.136144
  H      -2.341538     -6.141884      0.588810
  C      -3.597813     -2.140410      2.493391
  C      -2.503817     -1.265243      2.355451
  C      -2.669295      0.111532      2.478407
  C      -3.934922      0.621268      2.733079
  F      -4.079621      1.951269      2.908191
  C      -5.053756     -0.212058      2.851703
  C      -6.399470      0.287233      3.154046
  O      -7.313793     -0.416729      3.588784
  C      -6.807267      1.705508      2.741311
  O      -6.799567      2.027503      1.605580
  C      -7.379878      2.630565      3.846477
  O      -7.228082      2.358197      5.067389
  Cl     -8.193513      4.117348      3.187067
  C      -4.862135     -1.592889      2.706272
  C      -7.334927     -5.165702      3.874474
  C      -8.431229     -6.079616      3.881366
  C      -9.656313     -5.803939      4.491117
  C      -9.850581     -4.590452      5.119412
  F     -10.996113     -4.282309      5.732116
  C      -8.790119     -3.644293      5.109069
  C      -8.940597     -2.427705      5.738886
  O      -9.056038     -1.423729      6.260122
  C      -5.686421      0.311415      6.881279
  O      -4.804122     -2.732442      5.965104
  C      -6.122413      0.380889      8.316878
  O      -7.241912      0.322701      8.674946
  Cl     -4.773163      0.573089      9.494439
  C      -7.550097     -3.920377      4.485655
  C      -3.278767     -5.927771      6.391227
  C      -2.128073     -5.818504      7.196225
  C      -2.244438     -5.571371      8.563524
  C      -3.505013     -5.429076      9.134196
  F      -3.586866     -5.145394     10.448540
  C      -4.674389     -5.607824      8.378152
  C      -6.053866     -5.466961      8.858326
  O      -7.033498     -5.922300      8.274943
  C      -6.447182     -4.647557     10.086179
  O      -6.364164     -5.031337     11.202868
  C      -7.163741     -3.301896      9.651945
  O      -7.218869     -2.899109      8.525334
  Cl     -7.808493     -2.400642     10.993261
  C      -4.527822     -5.885210      7.010967
  H      -1.504855     -1.669017      2.187700
  H      -1.822554      0.792664      2.409686
  H      -5.734598     -2.244011      2.753131
  H      -8.317371     -7.057339      3.414610
  H     -10.462425     -6.539533      4.488269
  H      -6.775749     -3.164915      4.509547
  H      -1.135957     -5.876271      6.744554
  H      -1.363173     -5.457905      9.195088
  H      -5.429332     -6.023523      6.415282
  N      -4.638630     -3.521524      5.084126
  N      -4.536160      0.563897      6.408491
  H      -6.516190      0.058412      6.213091
  H      -3.881383      0.806070      7.170572
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.429225413953
  N      -3.454584     -3.548578      2.468671
  C      -2.875769     -4.144974      1.256133
  C      -2.525213     -5.600486      1.523602
  N      -3.595735     -6.262875      2.319365
  C      -4.810737     -6.563698      1.519070
  C      -6.046200     -6.629261      2.409672
  N      -6.100259     -5.453196      3.296258
  Mo     -4.267090     -4.743449      3.824863
  N      -3.255447     -6.002053      4.981977
  C      -2.386442     -6.996072      4.338117
  C      -3.078855     -7.449784      3.057594
  H      -2.239571     -7.865575      4.999008
  H      -1.385734     -6.580999      4.124084
  H      -3.942249     -8.072373      3.327302
  H      -2.412479     -8.044269      2.411449
  H      -6.929687     -6.659193      1.749732
  H      -6.053282     -7.565113      2.999155
  H      -4.933737     -5.750407      0.790555
  H      -4.688052     -7.505868      0.959258
  H      -1.959392     -3.613304      0.947352
  H      -3.589487     -4.048233      0.415508
  H      -1.609833     -5.646128      2.129626
  H      -2.339415     -6.148182      0.584317
  C      -3.598745     -2.142627      2.480018
  C      -2.500060     -1.268888      2.344718
  C      -2.663018      0.110385      2.474044
  C      -3.930010      0.621881      2.731684
  F      -4.071172      1.954268      2.912715
  C      -5.053349     -0.212545      2.847485
  C      -6.403223      0.277784      3.150623
  O      -7.332345     -0.438887      3.596249
  C      -6.806598      1.702719      2.734621
  O      -6.794630      2.040476      1.579414
  C      -7.376703      2.583948      3.867657
  O      -7.233008      2.338056      5.029498
  Cl     -8.202885      4.036550      3.263667
  C      -4.862525     -1.593117      2.696060
  C      -7.324656     -5.157752      3.868007
  C      -8.422902     -6.069297      3.871150
  C      -9.650474     -5.791713      4.478848
  C      -9.844890     -4.579641      5.109633
  F     -10.992419     -4.270107      5.719870
  C      -8.781376     -3.635404      5.106023
  C      -8.942181     -2.421794      5.740565
  O      -9.070696     -1.425896      6.265014
  C      -5.679150      0.314900      6.871124
  O      -4.791333     -2.725052      5.961243
  C      -6.116193      0.382901      8.328322
  O      -7.313514      0.311785      8.716869
  Cl     -4.731999      0.590017      9.499895
  C      -7.538510     -3.912871      4.483094
  C      -3.285398     -5.924792      6.389352
  C      -2.133578     -5.817393      7.194967
  C      -2.249926     -5.566509      8.562381
  C      -3.512307     -5.416008      9.130141
  F      -3.595678     -5.128736     10.445147
  C      -4.683081     -5.589872      8.371630
  C      -6.064522     -5.439579      8.855187
  O      -7.043597     -5.912397      8.281749
  C      -6.450981     -4.628869     10.104302
  O      -6.353247     -5.028946     11.252600
  C      -7.167025     -3.312408      9.709741
  O      -7.218520     -2.906508      8.553147
  Cl     -7.832943     -2.443516     11.076691
  C      -4.535590     -5.874885      7.005712
  H      -1.501759     -1.676093      2.175483
  H      -1.814489      0.792060      2.408166
  H      -5.736558     -2.245566      2.741063
  H      -8.309607     -7.046630      3.401601
  H     -10.458184     -6.525139      4.472060
  H      -6.762937     -3.157128      4.511089
  H      -1.142410     -5.879400      6.742762
  H      -1.368601     -5.455178      9.194844
  H      -5.437880     -6.009061      6.407592
  N      -4.626640     -3.522963      5.073093
  N      -4.535712      0.572237      6.389419
  H      -6.516649      0.058898      6.209282
  H      -3.879586      0.825026      7.156068
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.432178810634
  N      -3.451970     -3.546193      2.478643
  C      -2.873784     -4.139640      1.265333
  C      -2.526773     -5.599870      1.525480
  N      -3.598771     -6.265892      2.318382
  C      -4.814597     -6.568403      1.516556
  C      -6.051012     -6.638177      2.406212
  N      -6.110184     -5.463033      3.295155
  Mo     -4.275050     -4.750731      3.824236
  N      -3.257887     -6.004062      4.980650
  C      -2.384508     -6.994988      4.335085
  C      -3.077340     -7.452520      3.056048
  H      -2.232639     -7.863508      4.994469
  H      -1.386182     -6.576159      4.119490
  H      -3.937753     -8.078328      3.325874
  H      -2.408339     -8.044458      2.409721
  H      -6.932982     -6.671075      1.744889
  H      -6.054820     -7.574560      2.994180
  H      -4.940322     -5.753665      0.789639
  H      -4.688320     -7.509857      0.954369
  H      -1.958166     -3.609514      0.961439
  H      -3.585936     -4.035291      0.427387
  H      -1.611965     -5.648313      2.133416
  H      -2.339943     -6.144322      0.584048
  C      -3.590502     -2.136011      2.494238
  C      -2.493913     -1.260149      2.359795
  C      -2.656693      0.117721      2.486858
  C      -3.924549      0.629222      2.741020
  F      -4.068053      1.958890      2.918630
  C      -5.046884     -0.204146      2.854196
  C      -6.397829      0.293395      3.147820
  O      -7.309172     -0.382392      3.573463
  C      -6.822429      1.708969      2.738466
  O      -6.803525      2.028729      1.556158
  C      -7.390462      2.568140      3.906853
  O      -7.245476      2.327795      5.045244
  Cl     -8.209314      3.980812      3.341658
  C      -4.855819     -1.586899      2.706005
  C      -7.336412     -5.170953      3.866913
  C      -8.432114     -6.082269      3.868699
  C      -9.657245     -5.804209      4.475761
  C      -9.851246     -4.593001      5.104896
  F     -10.997050     -4.286193      5.716942
  C      -8.791715     -3.649309      5.099341
  C      -8.936878     -2.439255      5.734298
  O      -9.045429     -1.432514      6.263077
  C      -5.680285      0.303376      6.876578
  O      -4.800036     -2.739696      5.958349
  C      -6.107687      0.374726      8.305034
  O      -7.220983      0.327213      8.656256
  Cl     -4.756309      0.558371      9.458002
  C      -7.552973     -3.928525      4.478949
  C      -3.288167     -5.926532      6.387231
  C      -2.138480     -5.817559      7.193310
  C      -2.254817     -5.559904      8.557164
  C      -3.515401     -5.404891      9.124187
  F      -3.596416     -5.109419     10.435602
  C      -4.686125     -5.580873      8.368110
  C      -6.067929     -5.426153      8.851686
  O      -7.047895     -5.892682      8.274547
  C      -6.455864     -4.599430     10.091651
  O      -6.361748     -4.991231     11.252011
  C      -7.163149     -3.283491      9.692611
  O      -7.213754     -2.898632      8.543963
  Cl     -7.806654     -2.399196     11.090348
  C      -4.538610     -5.871918      7.004195
  H      -1.493799     -1.664955      2.192656
  H      -1.807180      0.798477      2.421120
  H      -5.727368     -2.235236      2.747309
  H      -8.318559     -7.058725      3.402008
  H     -10.462864     -6.536786      4.471353
  H      -6.776357     -3.168563      4.508854
  H      -1.147249     -5.882548      6.743986
  H      -1.373744     -5.446262      9.188371
  H      -5.441693     -6.007705      6.408267
  N      -4.638261     -3.527761      5.077273
  N      -4.530821      0.560134      6.403028
  H      -6.514323      0.047765      6.209299
  H      -3.877766      0.801447      7.161706
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433270458471
  N      -3.464919     -3.549567      2.474784
  C      -2.883422     -4.141727      1.259209
  C      -2.530559     -5.596640      1.522550
  N      -3.598598     -6.262858      2.318898
  C      -4.817026     -6.568093      1.521850
  C      -6.050675     -6.643049      2.417523
  N      -6.107087     -5.469380      3.305574
  Mo     -4.270925     -4.749035      3.829346
  N      -3.248710     -6.004635      4.980841
  C      -2.376724     -6.994055      4.332674
  C      -3.073758     -7.449947      3.053511
  H      -2.225714     -7.863883      4.991504
  H      -1.376671     -6.575788      4.115941
  H      -3.934224     -8.077573      3.324641
  H      -2.405485     -8.040434      2.403582
  H      -6.936958     -6.676799      1.760068
  H      -6.050735     -7.580765      3.004275
  H      -4.947761     -5.753090      0.796673
  H      -4.690770     -7.508172      0.958389
  H      -1.967450     -3.607753      0.951607
  H      -3.597204     -4.043386      0.419423
  H      -1.614495     -5.640166      2.127568
  H      -2.344509     -6.143310      0.583454
  C      -3.603264     -2.140685      2.486844
  C      -2.505453     -1.269738      2.339869
  C      -2.663778      0.109861      2.462606
  C      -3.925376      0.628092      2.725367
  F      -4.061537      1.960452      2.899529
  C      -5.047791     -0.200874      2.852980
  C      -6.387315      0.298191      3.163727
  O      -7.302419     -0.416782      3.594650
  C      -6.785389      1.738348      2.752825
  O      -6.765205      2.080644      1.591478
  C      -7.345142      2.629036      3.880364
  O      -7.209173      2.351640      5.049282
  Cl     -8.135072      4.090998      3.287732
  C      -4.863869     -1.584453      2.709100
  C      -7.328903     -5.179923      3.887392
  C      -8.421250     -6.099973      3.904053
  C      -9.644900     -5.828045      4.520300
  C      -9.841709     -4.611157      5.143295
  F     -10.986310     -4.303531      5.759465
  C      -8.785031     -3.659077      5.123569
  C      -8.942048     -2.435905      5.739730
  O      -9.063315     -1.430031      6.252787
  C      -5.697030      0.303421      6.883188
  O      -4.815223     -2.733130      5.972979
  C      -6.136766      0.372684      8.322548
  O      -7.262480      0.307030      8.696626
  Cl     -4.779715      0.574553      9.498548
  C      -7.545005     -3.934101      4.496956
  C      -3.274209     -5.922096      6.387430
  C      -2.129333     -5.804962      7.196993
  C      -2.255609     -5.549676      8.561139
  C      -3.520197     -5.404868      9.120604
  F      -3.613249     -5.112862     10.431594
  C      -4.683117     -5.589250      8.357421
  C      -6.066296     -5.445061      8.824611
  O      -7.040927     -5.903135      8.239969
  C      -6.470934     -4.626189     10.042571
  O      -6.403718     -5.005882     11.149312
  C      -7.181698     -3.289324      9.625997
  O      -7.237260     -2.901402      8.534235
  Cl     -7.828625     -2.401294     11.027362
  C      -4.526703     -5.876820      6.995577
  H      -1.508883     -1.678598      2.165429
  H      -1.813584      0.786718      2.386931
  H      -5.741139     -2.231138      2.765809
  H      -8.304878     -7.079174      3.439478
  H     -10.447470     -6.568085      4.525336
  H      -6.768985     -3.177378      4.513432
  H      -1.135056     -5.863911      6.752743
  H      -1.380075     -5.430939      9.198584
  H      -5.423288     -6.019471      6.393970
  N      -4.641889     -3.527012      5.085842
  N      -4.547363      0.557390      6.410843
  H      -6.522748      0.048583      6.214445
  H      -3.893137      0.805047      7.176716
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.434009072089
  N      -3.450207     -3.547743      2.475172
  C      -2.869860     -4.141419      1.263956
  C      -2.523930     -5.599431      1.526734
  N      -3.597486     -6.263053      2.318297
  C      -4.812370     -6.561343      1.515258
  C      -6.049776     -6.629162      2.404069
  N      -6.106041     -5.454833      3.293079
  Mo     -4.270355     -4.746407      3.825021
  N      -3.258901     -6.006603      4.979749
  C      -2.388929     -6.999211      4.334752
  C      -3.081150     -7.451797      3.054021
  H      -2.241852     -7.869057      4.994670
  H      -1.388563     -6.583367      4.121304
  H      -3.944357     -8.075120      3.322175
  H      -2.413685     -8.044760      2.407239
  H      -6.932503     -6.658256      1.742867
  H      -6.056770     -7.565962      2.991689
  H      -4.934551     -5.745906      0.788945
  H      -4.688476     -7.502287      0.952974
  H      -1.953088     -3.610913      0.960653
  H      -3.580210     -4.039557      0.423554
  H      -1.609899     -5.648852      2.134939
  H      -2.337409     -6.144512      0.585812
  C      -3.590741     -2.140659      2.489570
  C      -2.495210     -1.264826      2.361032
  C      -2.661427      0.111462      2.494495
  C      -3.928429      0.619040      2.749122
  F      -4.072373      1.947808      2.934495
  C      -5.049150     -0.214965      2.855867
  C      -6.400927      0.273015      3.154258
  O      -7.312325     -0.415274      3.577521
  C      -6.828016      1.677670      2.759135
  O      -6.841641      2.006907      1.609988
  C      -7.401987      2.581425      3.870642
  O      -7.240915      2.328214      5.036515
  Cl     -8.252512      4.064319      3.214439
  C      -4.854631     -1.592943      2.700405
  C      -7.330846     -5.160920      3.867026
  C      -8.429837     -6.069902      3.872525
  C      -9.655029     -5.789195      4.480641
  C      -9.847009     -4.577258      5.110328
  F     -10.991787     -4.265542      5.722456
  C      -8.784252     -3.635947      5.103569
  C      -8.934376     -2.421638      5.737172
  O      -9.053020     -1.417714      6.263663
  C      -5.672941      0.310117      6.871862
  O      -4.791529     -2.736755      5.958363
  C      -6.108831      0.377363      8.320870
  O      -7.262461      0.311978      8.691240
  Cl     -4.745527      0.577948      9.496340
  C      -7.544218     -3.916541      4.480372
  C      -3.287526     -5.931321      6.387664
  C      -2.134032     -5.822975      7.191103
  C      -2.247191     -5.567376      8.558636
  C      -3.508329     -5.412298      9.129504
  F      -3.587416     -5.118041     10.444094
  C      -4.681544     -5.589112      8.374257
  C      -6.062199     -5.436245      8.860212
  O      -7.045255     -5.922695      8.294633
  C      -6.444304     -4.615226     10.101342
  O      -6.339618     -5.006785     11.250603
  C      -7.164047     -3.294994      9.688616
  O      -7.215166     -2.902615      8.539426
  Cl     -7.834925     -2.406480     11.014602
  C      -4.537491     -5.880768      7.007869
  H      -1.495849     -1.667614      2.195117
  H      -1.814578      0.794304      2.434344
  H      -5.725221     -2.244508      2.739163
  H      -8.319115     -7.046411      3.404849
  H     -10.462596     -6.520533      4.476165
  H      -6.768649     -3.161177      4.506566
  H      -1.142668     -5.885965      6.736444
  H      -1.363302     -5.453870      9.188483
  H      -5.441952     -6.016039      6.412149
  N      -4.630764     -3.525592      5.076495
  N      -4.525223      0.561916      6.395333
  H      -6.504912      0.057375      6.208502
  H      -3.869035      0.804062      7.159040
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433596871747
  N      -3.453221     -3.543050      2.476330
  C      -2.873425     -4.136467      1.262737
  C      -2.523515     -5.594569      1.525417
  N      -3.594724     -6.260208      2.319010
  C      -4.810912     -6.560989      1.518078
  C      -6.045722     -6.631832      2.409620
  N      -6.102265     -5.457354      3.299121
  Mo     -4.268256     -4.745393      3.827030
  N      -3.254692     -6.003127      4.982046
  C      -2.383372     -6.994920      4.336127
  C      -3.075176     -7.448107      3.054916
  H      -2.234662     -7.865538      4.994537
  H      -1.383545     -6.577722      4.123135
  H      -3.936796     -8.073249      3.322983
  H      -2.407060     -8.039737      2.407699
  H      -6.929519     -6.663562      1.750444
  H      -6.048788     -7.569025      2.996724
  H      -4.936919     -5.744979      0.792528
  H      -4.686038     -7.501536      0.954458
  H      -1.957705     -3.604183      0.956702
  H      -3.587008     -4.035803      0.423179
  H      -1.608224     -5.641684      2.132519
  H      -2.336870     -6.139606      0.584255
  C      -3.598304     -2.136863      2.487579
  C      -2.505386     -1.259142      2.346151
  C      -2.674073      0.117494      2.467333
  C      -3.942134      0.623890      2.722757
  F      -4.090426      1.953960      2.894903
  C      -5.059679     -0.213845      2.845284
  C      -6.408175      0.280973      3.145675
  O      -7.333163     -0.445734      3.608898
  C      -6.802024      1.715672      2.719802
  O      -6.772416      2.036339      1.563035
  C      -7.367180      2.587585      3.883606
  O      -7.232688      2.344977      5.035467
  Cl     -8.175812      4.019994      3.322371
  C      -4.864219     -1.594291      2.703168
  C      -7.326109     -5.165933      3.875207
  C      -8.418759     -6.081502      3.884975
  C      -9.643502     -5.806087      4.495434
  C      -9.840594     -4.592375      5.120594
  F     -10.986270     -4.287489      5.734850
  C      -8.783253     -3.643791      5.108473
  C      -8.935285     -2.428284      5.736352
  O      -9.050136     -1.426094      6.254079
  C      -5.679577      0.308829      6.878174
  O      -4.799574     -2.732869      5.964448
  C      -6.108588      0.378031      8.315226
  O      -7.245236      0.332008      8.676126
  Cl     -4.743340      0.559501      9.464174
  C      -7.544100     -3.920486      4.484286
  C      -3.288071     -5.928891      6.389029
  C      -2.139750     -5.824349      7.198188
  C      -2.259719     -5.574107      8.563831
  C      -3.522298     -5.419063      9.128524
  F      -3.607514     -5.129259     10.441164
  C      -4.691009     -5.587067      8.367809
  C      -6.073824     -5.428708      8.843753
  O      -7.047608     -5.886025      8.260074
  C      -6.468873     -4.620843     10.086812
  O      -6.388628     -5.021606     11.227106
  C      -7.172359     -3.295426      9.700390
  O      -7.229681     -2.887181      8.534559
  Cl     -7.812624     -2.424233     11.084170
  C      -4.539907     -5.874426      7.003543
  H      -1.505810     -1.661265      2.177077
  H      -1.829419      0.801367      2.395808
  H      -5.734529     -2.248749      2.752447
  H      -8.302510     -7.059802      3.420515
  H     -10.446499     -6.542957      4.496679
  H      -6.772183     -3.158611      4.506386
  H      -1.147447     -5.888842      6.750191
  H      -1.380005     -5.465437      9.197785
  H      -5.441444     -6.005221      6.404481
  N      -4.632695     -3.525329      5.079667
  N      -4.532015      0.564516      6.403378
  H      -6.513357      0.057491      6.210083
  H      -3.877027      0.808844      7.164574
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433470325099
  N      -3.462729     -3.550404      2.474700
  C      -2.883243     -4.143167      1.259330
  C      -2.533419     -5.600370      1.519616
  N      -3.601312     -6.265066      2.316687
  C      -4.820063     -6.568065      1.519995
  C      -6.052274     -6.642576      2.416308
  N      -6.107028     -5.469364      3.303976
  Mo     -4.270929     -4.752529      3.827238
  N      -3.251908     -6.010002      4.977383
  C      -2.379717     -6.998817      4.328632
  C      -3.077248     -7.453438      3.049940
  H      -2.228668     -7.868916      4.986381
  H      -1.380026     -6.580853      4.112124
  H      -3.937982     -8.080227      3.321098
  H      -2.409940     -8.044031      2.399043
  H      -6.938755     -6.676034      1.759878
  H      -6.051557     -7.580146      3.002784
  H      -4.950952     -5.751730      0.796201
  H      -4.694671     -7.507775      0.955325
  H      -1.966763     -3.611046      0.953329
  H      -3.597416     -4.041314      0.420797
  H      -1.616264     -5.647436      2.123186
  H      -2.350623     -6.146154      0.579189
  C      -3.593414     -2.139007      2.492050
  C      -2.488047     -1.271442      2.349721
  C      -2.636419      0.112165      2.479170
  C      -3.900850      0.638187      2.740905
  F      -4.030248      1.973642      2.919205
  C      -5.033348     -0.186956      2.857798
  C      -6.386416      0.322144      3.150897
  O      -7.308111     -0.358695      3.548470
  C      -6.812176      1.736511      2.743728
  O      -6.804271      2.061040      1.562609
  C      -7.381487      2.585156      3.912219
  O      -7.236808      2.331993      5.078154
  Cl     -8.191474      4.003264      3.342318
  C      -4.854527     -1.575957      2.710463
  C      -7.326436     -5.180026      3.888862
  C      -8.418422     -6.099735      3.908680
  C      -9.640757     -5.826089      4.527162
  C      -9.835646     -4.608668      5.148464
  F     -10.979111     -4.301620      5.767139
  C      -8.778940     -3.657025      5.125086
  C      -8.932342     -2.435379      5.740413
  O      -9.050967     -1.429615      6.255821
  C      -5.685900      0.303154      6.877543
  O      -4.808587     -2.736336      5.968924
  C      -6.121190      0.371761      8.314236
  O      -7.248693      0.305346      8.682095
  Cl     -4.766058      0.569795      9.494494
  C      -7.541016     -3.934929      4.497409
  C      -3.278574     -5.926444      6.383293
  C      -2.134039     -5.809285      7.193730
  C      -2.260312     -5.546484      8.556062
  C      -3.524551     -5.394694      9.113101
  F      -3.616977     -5.094548     10.422247
  C      -4.688009     -5.581524      8.350355
  C      -6.072173     -5.434155      8.819977
  O      -7.046825     -5.915298      8.240822
  C      -6.472178     -4.594047     10.040495
  O      -6.384335     -4.979906     11.188308
  C      -7.194001     -3.275666      9.617060
  O      -7.233992     -2.900294      8.517778
  Cl     -7.890068     -2.399271     11.026974
  C      -4.531197     -5.877660      6.990363
  H      -1.490054     -1.686784      2.176493
  H      -1.777725      0.785364      2.408455
  H      -5.734703     -2.217124      2.758037
  H      -8.302342     -7.080268      3.445838
  H     -10.443242     -6.566128      4.536266
  H      -6.765639     -3.177485      4.513124
  H      -1.140279     -5.871340      6.751019
  H      -1.385377     -5.425991      9.193558
  H      -5.428074     -6.021942      6.388869
  N      -4.639226     -3.530880      5.081575
  N      -4.536283      0.556366      6.402137
  H      -6.516632      0.046115      6.208218
  H      -3.883265      0.802802      7.164720
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.433425898796
  N      -3.454967     -3.548422      2.474327
  C      -2.872590     -4.140915      1.260613
  C      -2.523911     -5.597924      1.522637
  N      -3.595119     -6.262552      2.316991
  C      -4.812753     -6.564848      1.517391
  C      -6.048433     -6.636521      2.410891
  N      -6.105154     -5.461462      3.298821
  Mo     -4.268289     -4.747593      3.826390
  N      -3.252047     -6.005918      4.979511
  C      -2.379439     -6.995873      4.333228
  C      -3.073706     -7.450330      3.052372
  H      -2.230545     -7.865394      4.992930
  H      -1.379251     -6.578200      4.118705
  H      -3.935229     -8.076259      3.322207
  H      -2.405324     -8.041256      2.403716
  H      -6.933895     -6.669032      1.752552
  H      -6.050570     -7.573059      2.999076
  H      -4.940088     -5.749983      0.791976
  H      -4.687458     -7.505006      0.954354
  H      -1.955931     -3.608411      0.956530
  H      -3.583872     -4.040572      0.420090
  H      -1.608541     -5.645341      2.128649
  H      -2.338541     -6.143405      0.582185
  C      -3.596171     -2.140899      2.488388
  C      -2.503620     -1.263691      2.354524
  C      -2.671136      0.112098      2.485301
  C      -3.935231      0.620195      2.744243
  F      -4.079980      1.948404      2.926519
  C      -5.052558     -0.213782      2.856718
  C      -6.396835      0.271591      3.160080
  O      -7.306208     -0.415723      3.572609
  C      -6.821568      1.694285      2.773942
  O      -6.838895      2.036443      1.607627
  C      -7.378872      2.592866      3.887893
  O      -7.214051      2.325903      5.030414
  Cl     -8.211149      4.074929      3.260218
  C      -4.859235     -1.592316      2.702396
  C      -7.327955     -5.171392      3.879909
  C      -8.422475     -6.086119      3.897847
  C      -9.644497     -5.807712      4.511793
  C      -9.838241     -4.591203      5.133496
  F     -10.980288     -4.280397      5.750223
  C      -8.780360     -3.643869      5.113569
  C      -8.927953     -2.423293      5.735436
  O      -9.042612     -1.411827      6.256778
  C      -5.671763      0.307810      6.876132
  O      -4.797492     -2.737648      5.962625
  C      -6.107073      0.373885      8.317748
  O      -7.234813      0.313345      8.686239
  Cl     -4.749604      0.569645      9.491261
  C      -7.542827     -3.924601      4.487226
  C      -3.283535     -5.928225      6.386465
  C      -2.138050     -5.813915      7.197214
  C      -2.262183     -5.558464      8.562063
  C      -3.526156     -5.407607      9.122491
  F      -3.617699     -5.111305     10.433446
  C      -4.690761     -5.585984      8.359345
  C      -6.073871     -5.430113      8.829405
  O      -7.048809     -5.891604      8.253312
  C      -6.473985     -4.621606     10.055675
  O      -6.417412     -5.003998     11.158087
  C      -7.173389     -3.289699      9.665001
  O      -7.232116     -2.891434      8.525822
  Cl     -7.811147     -2.402679     11.048868
  C      -4.536060     -5.879583      6.997085
  H      -1.505317     -1.665020      2.185145
  H      -1.826430      0.794389      2.419523
  H      -5.730524     -2.243765      2.746099
  H      -8.309789     -7.065504      3.435995
  H     -10.448053     -6.544076      4.517851
  H      -6.767863     -3.168606      4.503647
  H      -1.144473     -5.874889      6.751204
  H      -1.384762     -5.441970      9.197929
  H      -5.434407     -6.019055      6.395760
  N      -4.633837     -3.526424      5.079592
  N      -4.522484      0.556355      6.403347
  H      -6.497519      0.056194      6.209853
  H      -3.865470      0.796591      7.168526
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.430484129787
  N      -3.451252     -3.541212      2.474505
  C      -2.868696     -4.133217      1.263185
  C      -2.519971     -5.591395      1.525728
  N      -3.592774     -6.257081      2.317032
  C      -4.808274     -6.555128      1.514926
  C      -6.043758     -6.626606      2.405464
  N      -6.099748     -5.453060      3.296172
  Mo     -4.265200     -4.743334      3.827136
  N      -3.256852     -6.006675      4.981316
  C      -2.386927     -6.998076      4.335077
  C      -3.076354     -7.446924      3.051866
  H      -2.241621     -7.870950      4.991883
  H      -1.386339     -6.582317      4.125419
  H      -3.939033     -8.071298      3.317049
  H      -2.408050     -8.038088      2.405590
  H      -6.927405     -6.656721      1.746043
  H      -6.047596     -7.564852      2.991013
  H      -4.932791     -5.737118      0.791282
  H      -4.684139     -7.494533      0.949814
  H      -1.953501     -3.600290      0.959860
  H      -3.579486     -4.032901      0.422369
  H      -1.605652     -5.640357      2.134043
  H      -2.332816     -6.135518      0.583928
  C      -3.597363     -2.136366      2.485107
  C      -2.511064     -1.254227      2.343044
  C      -2.688700      0.117997      2.464995
  C      -3.955183      0.614572      2.722952
  F      -4.110784      1.940032      2.898320
  C      -5.064091     -0.227000      2.845347
  C      -6.407853      0.255916      3.149748
  O      -7.331403     -0.489434      3.606976
  C      -6.802908      1.694854      2.736963
  O      -6.792030      2.026172      1.608542
  C      -7.365714      2.601331      3.862899
  O      -7.212039      2.339100      5.031502
  Cl     -8.187140      4.077685      3.267653
  C      -4.862447     -1.600057      2.700588
  C      -7.322977     -5.160120      3.875339
  C      -8.417216     -6.073535      3.889050
  C      -9.640544     -5.796126      4.502569
  C      -9.835564     -4.583172      5.128821
  F     -10.979340     -4.275736      5.745904
  C      -8.777690     -3.637274      5.113674
  C      -8.928442     -2.420046      5.741222
  O      -9.044389     -1.414432      6.261347
  C      -5.672398      0.308047      6.878530
  O      -4.798054     -2.734998      5.961903
  C      -6.105455      0.375356      8.325056
  O      -7.251179      0.322377      8.690100
  Cl     -4.737345      0.559210      9.477005
  C      -7.539903     -3.914290      4.485234
  C      -3.289847     -5.934321      6.390171
  C      -2.138072     -5.832155      7.196642
  C      -2.254817     -5.578395      8.564558
  C      -3.517386     -5.420523      9.134398
  F      -3.596563     -5.129672     10.450171
  C      -4.691052     -5.592764      8.377169
  C      -6.074345     -5.441639      8.860509
  O      -7.057113     -5.921049      8.282462
  C      -6.462224     -4.615037     10.101149
  O      -6.353881     -5.014478     11.265924
  C      -7.188117     -3.292540      9.667489
  O      -7.231610     -2.890210      8.515989
  Cl     -7.878263     -2.416681     10.978100
  C      -4.543459     -5.880765      7.009023
  H      -1.511533     -1.648247      2.173782
  H      -1.850999      0.805937      2.393439
  H      -5.728917     -2.258177      2.751707
  H      -8.303473     -7.050587      3.424472
  H     -10.443995     -6.530764      4.505846
  H      -6.769204     -3.151240      4.503659
  H      -1.144685     -5.898019      6.744905
  H      -1.371701     -5.469544      9.197048
  H      -5.447214     -6.012951      6.411818
  N      -4.630986     -3.523985      5.080214
  N      -4.525092      0.562040      6.404524
  H      -6.504692      0.061656      6.213321
  H      -3.868530      0.802574      7.166469
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435864724757
  N      -3.456403     -3.546781      2.473602
  C      -2.878162     -4.139084      1.259811
  C      -2.530170     -5.597546      1.519345
  N      -3.600008     -6.261431      2.314515
  C      -4.817033     -6.561480      1.515436
  C      -6.049513     -6.634676      2.409063
  N      -6.104301     -5.461231      3.297300
  Mo     -4.270481     -4.749094      3.823948
  N      -3.256546     -6.007724      4.976588
  C      -2.386372     -6.998941      4.329231
  C      -3.080362     -7.450541      3.048883
  H      -2.237557     -7.870089      4.986802
  H      -1.386424     -6.582633      4.114917
  H      -3.942101     -8.075376      3.317462
  H      -2.413354     -8.041976      2.400194
  H      -6.934968     -6.667302      1.752051
  H      -6.050067     -7.572184      2.995754
  H      -4.945145     -5.744158      0.791736
  H      -4.692428     -7.500929      0.950190
  H      -1.962188     -3.607726      0.955355
  H      -3.591640     -4.035200      0.421407
  H      -1.613642     -5.646919      2.124116
  H      -2.347054     -6.142181      0.577537
  C      -3.587868     -2.136681      2.491854
  C      -2.482808     -1.268416      2.353253
  C      -2.635397      0.114067      2.482771
  C      -3.903008      0.635557      2.739579
  F      -4.036454      1.970507      2.916020
  C      -5.034947     -0.192642      2.853569
  C      -6.393259      0.313097      3.139982
  O      -7.321791     -0.379229      3.556248
  C      -6.811314      1.714828      2.733914
  O      -6.798921      2.035134      1.568161
  C      -7.389673      2.571922      3.900915
  O      -7.247256      2.328093      5.074356
  Cl     -8.213935      3.985073      3.329402
  C      -4.851103     -1.579397      2.707317
  C      -7.324508     -5.174057      3.880711
  C      -8.413614     -6.096387      3.900764
  C      -9.636164     -5.825762      4.521616
  C      -9.833873     -4.609952      5.143958
  F     -10.976999     -4.307792      5.766080
  C      -8.780055     -3.655313      5.119530
  C      -8.937511     -2.435856      5.738739
  O      -9.058433     -1.436607      6.249762
  C      -5.681494      0.300664      6.873408
  O      -4.804413     -2.735619      5.963480
  C      -6.114671      0.370326      8.311697
  O      -7.263792      0.312882      8.679252
  Cl     -4.748286      0.563244      9.483466
  C      -7.542207     -3.928516      4.488112
  C      -3.288311     -5.927123      6.383161
  C      -2.141176     -5.817876      7.194566
  C      -2.265029     -5.558446      8.559228
  C      -3.530048     -5.399354      9.118430
  F      -3.620148     -5.100190     10.429587
  C      -4.696735     -5.572572      8.353771
  C      -6.081221     -5.410899      8.824018
  O      -7.055200     -5.872818      8.241897
  C      -6.476887     -4.597949     10.065062
  O      -6.394552     -4.998367     11.209640
  C      -7.177249     -3.283244      9.677596
  O      -7.232436     -2.893110      8.533204
  Cl     -7.820393     -2.401188     11.079086
  C      -4.541812     -5.868934      6.992025
  H      -1.484044     -1.682029      2.182337
  H      -1.778604      0.790257      2.414684
  H      -5.728566     -2.224171      2.750351
  H      -8.295440     -7.076618      3.437884
  H     -10.436507     -6.567796      4.532565
  H      -6.771382     -3.163989      4.502770
  H      -1.147141     -5.885122      6.749916
  H      -1.387285     -5.445450      9.196304
  H      -5.441728     -6.003994      6.390323
  N      -4.635694     -3.529460      5.077653
  N      -4.532231      0.553620      6.396095
  H      -6.517426      0.045621      6.204146
  H      -3.878301      0.799888      7.156589
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.429974674441
  N      -3.458697     -3.548003      2.477075
  C      -2.876735     -4.141138      1.260577
  C      -2.526259     -5.598356      1.521618
  N      -3.595860     -6.264329      2.316898
  C      -4.815717     -6.567149      1.518823
  C      -6.050347     -6.641563      2.415196
  N      -6.106787     -5.467163      3.303922
  Mo     -4.268710     -4.751283      3.829099
  N      -3.248698     -6.008638      4.981568
  C      -2.374683     -6.996986      4.332419
  C      -3.071355     -7.452068      3.051156
  H      -2.223223     -7.866469      4.990924
  H      -1.374722     -6.577713      4.116248
  H      -3.932169     -8.079639      3.321782
  H      -2.402551     -8.042064      2.400325
  H      -6.937391     -6.675123      1.758581
  H      -6.049685     -7.578398      3.002753
  H      -4.945881     -5.751312      0.794990
  H      -4.689916     -7.506566      0.953642
  H      -1.958889     -3.608822      0.954386
  H      -3.590341     -4.040915      0.420348
  H      -1.609867     -5.645075      2.126585
  H      -2.341484     -6.143400      0.580942
  C      -3.601268     -2.139893      2.490157
  C      -2.508841     -1.262025      2.350667
  C      -2.674104      0.115297      2.477205
  C      -3.937899      0.626587      2.737208
  F      -4.080635      1.956233      2.915544
  C      -5.055936     -0.207588      2.856298
  C      -6.396430      0.279645      3.162384
  O      -7.301597     -0.414959      3.583978
  C      -6.815788      1.722933      2.766063
  O      -6.825103      2.068580      1.574689
  C      -7.357916      2.603733      3.908492
  O      -7.202878      2.336268      5.033375
  Cl     -8.171595      4.084819      3.309026
  C      -4.864874     -1.589364      2.706809
  C      -7.328334     -5.178653      3.888582
  C      -8.419898     -6.095558      3.912180
  C      -9.639678     -5.818341      4.528470
  C      -9.834323     -4.600215      5.145652
  F     -10.975059     -4.290172      5.763591
  C      -8.779149     -3.650817      5.119560
  C      -8.924811     -2.427723      5.733590
  O      -9.034318     -1.410718      6.254836
  C      -5.672447      0.307055      6.884692
  O      -4.802760     -2.738738      5.971895
  C      -6.109986      0.371669      8.320195
  O      -7.217044      0.316130      8.675378
  Cl     -4.762302      0.561770      9.495953
  C      -7.543756     -3.930897      4.492002
  C      -3.279999     -5.929902      6.387717
  C      -2.138854     -5.807571      7.199985
  C      -2.267831     -5.547972      8.560930
  C      -3.531099     -5.403717      9.116390
  F      -3.627207     -5.104900     10.423427
  C      -4.690616     -5.595136      8.354388
  C      -6.072612     -5.452075      8.823035
  O      -7.047526     -5.927981      8.248632
  C      -6.474891     -4.618444     10.038556
  O      -6.392805     -4.992689     11.167729
  C      -7.195956     -3.274966      9.607046
  O      -7.240762     -2.888368      8.512732
  Cl     -7.865291     -2.388605     10.965940
  C      -4.531889     -5.888827      6.995365
  H      -1.509973     -1.664476      2.179454
  H      -1.827587      0.796316      2.406908
  H      -5.737485     -2.239619      2.755951
  H      -8.306354     -7.075460      3.452603
  H     -10.441092     -6.556380      4.539243
  H      -6.769828     -3.174024      4.503143
  H      -1.145026     -5.863208      6.758107
  H      -1.394471     -5.423562      9.197640
  H      -5.425877     -6.035688      6.394095
  N      -4.635678     -3.529927      5.086078
  N      -4.521849      0.557482      6.416539
  H      -6.498046      0.057240      6.214851
  H      -3.865919      0.796228      7.181230
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438008149465
  N      -3.452724     -3.545903      2.472624
  C      -2.871237     -4.138543      1.259820
  C      -2.522718     -5.595560      1.522281
  N      -3.594393     -6.259595      2.315651
  C      -4.810754     -6.560689      1.515341
  C      -6.045822     -6.633061      2.407835
  N      -6.102576     -5.458129      3.295308
  Mo     -4.267833     -4.746108      3.824550
  N      -3.254745     -6.005214      4.978705
  C      -2.383630     -6.995770      4.333407
  C      -3.075319     -7.448029      3.051754
  H      -2.236327     -7.866430      4.991813
  H      -1.383430     -6.579009      4.120925
  H      -3.937327     -8.073190      3.319573
  H      -2.406910     -8.039448      2.404714
  H      -6.930860     -6.666488      1.749845
  H      -6.046988     -7.569757      2.995612
  H      -4.937412     -5.744542      0.790994
  H      -4.685367     -7.500251      0.951535
  H      -1.955181     -3.606291      0.955390
  H      -3.582680     -4.037951      0.419837
  H      -1.607998     -5.643502      2.129093
  H      -2.336844     -6.140955      0.581877
  C      -3.593316     -2.138500      2.485965
  C      -2.499288     -1.262019      2.346502
  C      -2.666689      0.114965      2.472418
  C      -3.932777      0.623468      2.731547
  F      -4.078439      1.952900      2.909002
  C      -5.051082     -0.211611      2.850290
  C      -6.398904      0.278318      3.150394
  O      -7.314689     -0.421332      3.577231
  C      -6.816867      1.709018      2.746825
  O      -6.820234      2.046879      1.590307
  C      -7.380548      2.589033      3.884466
  O      -7.217473      2.326583      5.045312
  Cl     -8.216502      4.035144      3.302426
  C      -4.857187     -1.590984      2.701559
  C      -7.324078     -5.169084      3.879460
  C      -8.414410     -6.088560      3.903370
  C      -9.634790     -5.814840      4.524665
  C      -9.830560     -4.599187      5.147563
  F     -10.971422     -4.294598      5.771877
  C      -8.776888     -3.647145      5.121237
  C      -8.927523     -2.427807      5.745373
  O      -9.038012     -1.416630      6.269048
  C      -5.661875      0.300487      6.878857
  O      -4.795689     -2.739265      5.961235
  C      -6.094918      0.365573      8.323147
  O      -7.232575      0.313483      8.687424
  Cl     -4.733389      0.551478      9.487301
  C      -7.541819     -3.921746      4.485373
  C      -3.289233     -5.926996      6.385685
  C      -2.144296     -5.816688      7.198428
  C      -2.270671     -5.557162      8.562889
  C      -3.535949     -5.400510      9.121082
  F      -3.627262     -5.101658     10.432369
  C      -4.701052     -5.578740      8.356326
  C      -6.085860     -5.424479      8.825890
  O      -7.063021     -5.899316      8.246429
  C      -6.484829     -4.611023     10.060755
  O      -6.407432     -5.008547     11.190436
  C      -7.189931     -3.284713      9.660891
  O      -7.237352     -2.891033      8.526926
  Cl     -7.852091     -2.405373     11.038505
  C      -4.543999     -5.874033      6.993868
  H      -1.500086     -1.664182      2.176076
  H      -1.821203      0.797304      2.402096
  H      -5.728593     -2.242981      2.748265
  H      -8.299107     -7.068022      3.441251
  H     -10.435215     -6.554600      4.536494
  H      -6.772379     -3.158458      4.494586
  H      -1.149414     -5.881124      6.754669
  H      -1.393930     -5.441905      9.200726
  H      -5.442406     -6.011571      6.391017
  N      -4.633752     -3.526968      5.077132
  N      -4.513964      0.549782      6.403824
  H      -6.495087      0.053226      6.213720
  H      -3.856089      0.786813      7.167052
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435257273193
  N      -3.464695     -3.546044      2.474807
  C      -2.887455     -4.137328      1.257198
  C      -2.535912     -5.596068      1.514830
  N      -3.603348     -6.262996      2.311851
  C      -4.823128     -6.563484      1.513978
  C      -6.053534     -6.640768      2.411463
  N      -6.108437     -5.467572      3.301119
  Mo     -4.273672     -4.750928      3.823808
  N      -3.253570     -6.008029      4.975522
  C      -2.382535     -6.998869      4.324220
  C      -3.081016     -7.451896      3.044308
  H      -2.229841     -7.869682      4.981978
  H      -1.382386     -6.581137      4.106208
  H      -3.942807     -8.077626      3.314952
  H      -2.414694     -8.043331      2.392659
  H      -6.941718     -6.674796      1.757081
  H      -6.050051     -7.578548      2.998469
  H      -4.955300     -5.744341      0.792054
  H      -4.697880     -7.501847      0.945027
  H      -1.971188     -3.604459      0.950606
  H      -3.604185     -4.034091      0.419488
  H      -1.617407     -5.644644      2.117408
  H      -2.354208     -6.139181      0.571451
  C      -3.595092     -2.135863      2.498081
  C      -2.491108     -1.268301      2.360917
  C      -2.641642      0.113198      2.494903
  C      -3.905034      0.635763      2.752475
  F      -4.035767      1.969856      2.930351
  C      -5.036287     -0.189504      2.865816
  C      -6.388748      0.318792      3.153389
  O      -7.316014     -0.379396      3.567258
  C      -6.792221      1.725189      2.749334
  O      -6.769526      2.049607      1.586630
  C      -7.350146      2.597816      3.897876
  O      -7.241726      2.339368      5.053089
  Cl     -8.124864      4.053109      3.279349
  C      -4.856037     -1.576532      2.718052
  C      -7.328966     -5.184927      3.886242
  C      -8.415478     -6.108684      3.910397
  C      -9.635949     -5.839117      4.532247
  C      -9.835634     -4.621337      5.147616
  F     -10.976850     -4.318361      5.768632
  C      -8.784618     -3.664575      5.117686
  C      -8.949715     -2.440181      5.722865
  O      -9.085699     -1.446576      6.216201
  C      -5.699795      0.309323      6.875111
  O      -4.821167     -2.726985      5.967460
  C      -6.133292      0.381593      8.306462
  O      -7.274219      0.327854      8.674144
  Cl     -4.763270      0.575815      9.476268
  C      -7.547383     -3.938484      4.488990
  C      -3.280120     -5.929516      6.383209
  C      -2.128382     -5.817270      7.190322
  C      -2.244144     -5.563434      8.557259
  C      -3.506222     -5.412398      9.125401
  F      -3.590063     -5.118646     10.438466
  C      -4.676801     -5.586734      8.366776
  C      -6.058062     -5.432590      8.845587
  O      -7.034163     -5.875004      8.262825
  C      -6.452530     -4.611811     10.074248
  O      -6.356296     -4.997599     11.215915
  C      -7.210633     -3.275009      9.649902
  O      -7.282119     -2.856188      8.517623
  Cl     -7.880296     -2.418049     10.992922
  C      -4.530087     -5.875308      7.001439
  H      -1.495186     -1.682013      2.186761
  H      -1.785788      0.788653      2.428302
  H      -5.733980     -2.220762      2.762159
  H      -8.297532     -7.088320      3.450388
  H     -10.434057     -6.582022      4.547282
  H      -6.776838     -3.175137      4.501605
  H      -1.136270     -5.881261      6.739041
  H      -1.361325     -5.449982      9.188699
  H      -5.433490     -6.010369      6.404655
  N      -4.640820     -3.530005      5.080845
  N      -4.548564      0.562302      6.402536
  H      -6.530665      0.049260      6.198558
  H      -3.895575      0.815069      7.164996
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.436787124222
  N      -3.455835     -3.544372      2.471292
  C      -2.876210     -4.135853      1.257150
  C      -2.528677     -5.595846      1.515461
  N      -3.598997     -6.262299      2.309327
  C      -4.816183     -6.563625      1.508999
  C      -6.049458     -6.639385      2.402654
  N      -6.106476     -5.465175      3.291221
  Mo     -4.272464     -4.749760      3.820267
  N      -3.256514     -6.007449      4.974459
  C      -2.385583     -6.998456      4.326870
  C      -3.078732     -7.450790      3.045120
  H      -2.236740     -7.870041      4.984010
  H      -1.385446     -6.581395      4.113334
  H      -3.940476     -8.076435      3.313053
  H      -2.410316     -8.042292      2.397577
  H      -6.935377     -6.673971      1.745956
  H      -6.047673     -7.576993      2.989508
  H      -4.945476     -5.745118      0.786164
  H      -4.690234     -7.502726      0.942358
  H      -1.959969     -3.604076      0.953436
  H      -3.589196     -4.031710      0.418160
  H      -1.612435     -5.645778      2.121064
  H      -2.345013     -6.139069      0.572744
  C      -3.589112     -2.135179      2.490192
  C      -2.490146     -1.263228      2.354072
  C      -2.649164      0.115326      2.485869
  C      -3.914459      0.630221      2.743884
  F      -4.052513      1.961133      2.924570
  C      -5.038759     -0.200740      2.857418
  C      -6.389506      0.292282      3.151740
  O      -7.307713     -0.423069      3.577626
  C      -6.803460      1.707002      2.747922
  O      -6.793073      2.030504      1.588952
  C      -7.364617      2.589478      3.895015
  O      -7.237032      2.335267      5.048511
  Cl     -8.171691      4.066425      3.273645
  C      -4.850976     -1.581804      2.706763
  C      -7.326632     -5.181226      3.878338
  C      -8.411591     -6.107287      3.906964
  C      -9.631187     -5.840524      4.534738
  C      -9.831146     -4.623672      5.154707
  F     -10.970999     -4.324378      5.784303
  C      -8.782498     -3.664119      5.120279
  C      -8.940007     -2.442706      5.735950
  O      -9.057658     -1.438665      6.243396
  C      -5.680286      0.305045      6.882787
  O      -4.817910     -2.733539      5.958200
  C      -6.115308      0.369546      8.320497
  O      -7.246507      0.316450      8.683801
  Cl     -4.754986      0.544166      9.504919
  C      -7.547531     -3.933790      4.481680
  C      -3.288845     -5.925959      6.380891
  C      -2.143146     -5.818370      7.192758
  C      -2.268339     -5.557850      8.556361
  C      -3.532740     -5.395591      9.114150
  F      -3.622966     -5.095573     10.424400
  C      -4.698951     -5.566509      8.349743
  C      -6.082717     -5.400224      8.820212
  O      -7.060071     -5.851288      8.236047
  C      -6.474888     -4.585108     10.059896
  O      -6.383546     -4.987360     11.205575
  C      -7.191359     -3.269739      9.664073
  O      -7.250210     -2.879840      8.536824
  Cl     -7.842156     -2.405675     11.104808
  C      -4.543307     -5.863746      6.988302
  H      -1.491993     -1.670288      2.183531
  H      -1.797733      0.793961      2.420129
  H      -5.725692     -2.229286      2.751265
  H      -8.292110     -7.087130      3.445095
  H     -10.427668     -6.585963      4.552588
  H      -6.779126     -3.167585      4.488336
  H      -1.148872     -5.888454      6.749785
  H      -1.391476     -5.446556      9.193983
  H      -5.442413     -5.996960      6.385962
  N      -4.641694     -3.529859      5.075301
  N      -4.528740      0.557233      6.412439
  H      -6.509538      0.055406      6.210260
  H      -3.874978      0.798658      7.176407
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.432749725630
  N      -3.454112     -3.549171      2.464980
  C      -2.869721     -4.141912      1.254040
  C      -2.520921     -5.597230      1.519473
  N      -3.594338     -6.260238      2.311615
  C      -4.807629     -6.566455      1.509332
  C      -6.046114     -6.638598      2.397990
  N      -6.109074     -5.460079      3.281718
  Mo     -4.276365     -4.744673      3.815524
  N      -3.261691     -5.997211      4.975627
  C      -2.388434     -6.987409      4.336384
  C      -3.075018     -7.444731      3.054799
  H      -2.241285     -7.855343      4.998207
  H      -1.389480     -6.569183      4.125321
  H      -3.935720     -8.070523      3.322748
  H      -2.404064     -8.036755      2.413079
  H      -6.929202     -6.677187      1.737873
  H      -6.046449     -7.572960      2.989067
  H      -4.932639     -5.753575      0.782945
  H      -4.678473     -7.506117      0.949716
  H      -1.954157     -3.608844      0.951206
  H      -3.578040     -4.043188      0.412995
  H      -1.608205     -5.642996      2.128306
  H      -2.332323     -6.144319      0.581352
  C      -3.591259     -2.140894      2.480040
  C      -2.496709     -1.265638      2.344489
  C      -2.665065      0.109906      2.476557
  C      -3.928808      0.616805      2.739968
  F      -4.074844      1.944222      2.924384
  C      -5.045128     -0.217743      2.857010
  C      -6.388706      0.265848      3.161606
  O      -7.301507     -0.420648      3.584847
  C      -6.806092      1.709789      2.753796
  O      -6.798397      2.053314      1.591490
  C      -7.381878      2.598697      3.885313
  O      -7.225975      2.322264      5.059383
  Cl     -8.196908      4.024084      3.335660
  C      -4.853177     -1.593585      2.698925
  C      -7.334015     -5.174490      3.865726
  C      -8.418903     -6.099936      3.897438
  C      -9.636892     -5.830859      4.525496
  C      -9.836268     -4.615964      5.149438
  F     -10.973788     -4.318874      5.784270
  C      -8.790162     -3.657614      5.113857
  C      -8.936823     -2.441369      5.745103
  O      -9.036381     -1.411487      6.297002
  C      -5.647463      0.291543      6.883556
  O      -4.805762     -2.747453      5.941429
  C      -6.076356      0.346826      8.337217
  O      -7.210049      0.295064      8.715087
  Cl     -4.710700      0.525134      9.489172
  C      -7.559199     -3.925309      4.467311
  C      -3.295131     -5.912736      6.383289
  C      -2.150137     -5.793678      7.194450
  C      -2.276277     -5.525450      8.557624
  C      -3.541626     -5.369861      9.115778
  F      -3.633054     -5.062684     10.425426
  C      -4.706407     -5.557554      8.353005
  C      -6.091866     -5.404707      8.823908
  O      -7.075023     -5.892241      8.249412
  C      -6.489499     -4.600433     10.062504
  O      -6.410098     -4.994897     11.174685
  C      -7.196404     -3.282009      9.677745
  O      -7.251169     -2.887983      8.549378
  Cl     -7.855344     -2.398122     11.010040
  C      -4.549380     -5.860097      6.992539
  H      -1.498537     -1.667078      2.172900
  H      -1.821520      0.792139      2.409015
  H      -5.725342     -2.245744      2.745293
  H      -8.300488     -7.080123      3.437621
  H     -10.432220     -6.575135      4.544445
  H      -6.795078     -3.155804      4.466865
  H      -1.155324     -5.856320      6.750256
  H      -1.399814     -5.402013      9.194090
  H      -5.447610     -6.003511      6.391705
  N      -4.648641     -3.527399      5.062360
  N      -4.498960      0.540862      6.410645
  H      -6.481908      0.051992      6.221545
  H      -3.837696      0.764300      7.179657
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438233482475
  N      -3.458338     -3.546789      2.469032
  C      -2.877945     -4.139070      1.254697
  C      -2.527750     -5.596267      1.516071
  N      -3.597031     -6.261466      2.311837
  C      -4.813762     -6.565925      1.512909
  C      -6.047352     -6.640084      2.407106
  N      -6.105359     -5.463672      3.292454
  Mo     -4.271848     -4.747289      3.820333
  N      -3.254741     -6.002562      4.975506
  C      -2.381473     -6.991726      4.329879
  C      -3.074257     -7.447259      3.049330
  H      -2.231404     -7.861511      4.989018
  H      -1.382079     -6.573120      4.115526
  H      -3.934841     -8.073764      3.319205
  H      -2.405223     -8.038406      2.401885
  H      -6.933732     -6.676764      1.750906
  H      -6.044897     -7.575672      2.996695
  H      -4.943307     -5.750314      0.788224
  H      -4.686711     -7.505558      0.949091
  H      -1.961991     -3.606445      0.949092
  H      -3.591334     -4.038312      0.415312
  H      -1.611485     -5.643651      2.120883
  H      -2.343473     -6.141324      0.574957
  C      -3.594567     -2.138546      2.486554
  C      -2.496595     -1.265764      2.349028
  C      -2.657214      0.112496      2.480065
  C      -3.921651      0.626611      2.740779
  F      -4.060995      1.957449      2.921187
  C      -5.044743     -0.204512      2.857579
  C      -6.393654      0.291288      3.156493
  O      -7.315195     -0.404338      3.578690
  C      -6.803860      1.723748      2.752531
  O      -6.799914      2.062841      1.593192
  C      -7.362949      2.602375      3.889855
  O      -7.217432      2.332189      5.047606
  Cl     -8.164800      4.056986      3.306665
  C      -4.856924     -1.586177      2.705690
  C      -7.325535     -5.179893      3.881044
  C      -8.409759     -6.106630      3.915773
  C      -9.626945     -5.838771      4.545488
  C      -9.825607     -4.621795      5.164148
  F     -10.962625     -4.322237      5.796637
  C      -8.779208     -3.661644      5.123940
  C      -8.934353     -2.438781      5.739998
  O      -9.050617     -1.430851      6.253323
  C      -5.664940      0.303103      6.883947
  O      -4.810651     -2.733601      5.954846
  C      -6.098708      0.366139      8.323672
  O      -7.235827      0.314560      8.688098
  Cl     -4.733339      0.547879      9.478855
  C      -7.547152     -3.930748      4.480748
  C      -3.289075     -5.923177      6.382473
  C      -2.145593     -5.808532      7.195595
  C      -2.273946     -5.547061      8.558739
  C      -3.539253     -5.392088      9.115011
  F      -3.632434     -5.090550     10.424514
  C      -4.702510     -5.574742      8.350255
  C      -6.087166     -5.420312      8.817471
  O      -7.063001     -5.893803      8.233395
  C      -6.489822     -4.603327     10.051842
  O      -6.407833     -5.000851     11.186698
  C      -7.205446     -3.277316      9.651803
  O      -7.258795     -2.876602      8.522076
  Cl     -7.872767     -2.409628     11.036122
  C      -4.543354     -5.872875      6.989660
  H      -1.498634     -1.672283      2.176373
  H      -1.807625      0.791774      2.411758
  H      -5.731381     -2.234705      2.751035
  H      -8.291780     -7.086926      3.456184
  H     -10.422389     -6.583912      4.566936
  H      -6.783031     -3.162123      4.481088
  H      -1.150680     -5.871148      6.753223
  H      -1.398745     -5.428372      9.196750
  H      -5.439750     -6.014154      6.386982
  N      -4.642620     -3.525828      5.072599
  N      -4.515181      0.552800      6.411838
  H      -6.497160      0.056110      6.213889
  H      -3.859157      0.789857      7.175357
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.435765022366
  N      -3.438499     -3.540032      2.477486
  C      -2.858151     -4.134848      1.266648
  C      -2.521589     -5.598068      1.524234
  N      -3.599903     -6.259427      2.310859
  C      -4.816738     -6.550373      1.505112
  C      -6.052651     -6.622073      2.394884
  N      -6.105781     -5.449862      3.286310
  Mo     -4.268747     -4.745636      3.821448
  N      -3.264992     -6.009759      4.975533
  C      -2.400089     -7.008396      4.329191
  C      -3.092291     -7.454159      3.044967
  H      -2.258996     -7.881293      4.985868
  H      -1.396275     -6.598018      4.119300
  H      -3.960484     -8.073503      3.308272
  H      -2.426530     -8.050629      2.398744
  H      -6.937322     -6.650913      1.736587
  H      -6.056859     -7.560663      2.979755
  H      -4.938271     -5.728435      0.784754
  H      -4.695310     -7.488728      0.935819
  H      -1.938001     -3.608289      0.966830
  H      -3.567005     -4.026677      0.426042
  H      -1.608360     -5.655104      2.134670
  H      -2.337295     -6.140811      0.581516
  C      -3.573656     -2.132388      2.491881
  C      -2.478824     -1.256868      2.362388
  C      -2.646581      0.119149      2.487957
  C      -3.916511      0.626615      2.734170
  F      -4.065071      1.954846      2.908951
  C      -5.035560     -0.209204      2.840054
  C      -6.390555      0.275787      3.119022
  O      -7.294757     -0.449846      3.551200
  C      -6.818601      1.667319      2.722779
  O      -6.816010      1.973876      1.559762
  C      -7.430346      2.554847      3.894082
  O      -7.286653      2.337362      5.057879
  Cl     -8.334851      3.983434      3.306091
  C      -4.838493     -1.586991      2.693885
  C      -7.325295     -5.163162      3.872397
  C      -8.411462     -6.084906      3.899930
  C      -9.630063     -5.815519      4.525979
  C      -9.828379     -4.600688      5.146485
  F     -10.967046     -4.298271      5.774287
  C      -8.778645     -3.646545      5.113241
  C      -8.927770     -2.429740      5.732142
  O      -9.031120     -1.420151      6.241703
  C      -5.658312      0.310167      6.883695
  O      -4.806135     -2.739778      5.958600
  C      -6.095555      0.367819      8.327967
  O      -7.233118      0.324711      8.678930
  Cl     -4.750399      0.509938      9.575321
  C      -7.544504     -3.916334      4.475036
  C      -3.296727     -5.930601      6.382555
  C      -2.145225     -5.833411      7.191477
  C      -2.263391     -5.574066      8.557792
  C      -3.527146     -5.403907      9.121447
  F      -3.611437     -5.105685     10.434735
  C      -4.698587     -5.565533      8.359166
  C      -6.081042     -5.393557      8.833479
  O      -7.059770     -5.833892      8.255564
  C      -6.464649     -4.589024     10.078385
  O      -6.369032     -4.984749     11.211283
  C      -7.185668     -3.267661      9.682554
  O      -7.246345     -2.870179      8.554708
  Cl     -7.829343     -2.391515     11.049503
  C      -4.550058     -5.860046      6.994531
  H      -1.478299     -1.659186      2.201116
  H      -1.799474      0.801423      2.426568
  H      -5.707998     -2.239062      2.730888
  H      -8.294018     -7.063259      3.437818
  H     -10.427194     -6.557441      4.542211
  H      -6.778252     -3.150200      4.481006
  H      -1.151659     -5.910676      6.743001
  H      -1.381218     -5.470352      9.192671
  H      -5.454422     -5.984366      6.394110
  N      -4.631827     -3.531481      5.077178
  N      -4.504021      0.558258      6.416996
  H      -6.485756      0.066447      6.210884
  H      -3.848257      0.790591      7.183780
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438313402755
  N      -3.454624     -3.542784      2.470693
  C      -2.874377     -4.136443      1.258019
  C      -2.526107     -5.593920      1.520245
  N      -3.598073     -6.258885      2.312282
  C      -4.813360     -6.559914      1.510568
  C      -6.047705     -6.635017      2.402644
  N      -6.105816     -5.459652      3.289282
  Mo     -4.272991     -4.745758      3.819963
  N      -3.259417     -6.002521      4.976143
  C      -2.388755     -6.994234      4.331063
  C      -3.080033     -7.446928      3.049453
  H      -2.241392     -7.864774      4.989559
  H      -1.388390     -6.577837      4.118292
  H      -3.942523     -8.071466      3.316965
  H      -2.411428     -8.039410      2.403373
  H      -6.933243     -6.670926      1.745634
  H      -6.046025     -7.571390      2.991047
  H      -4.940619     -5.742215      0.787594
  H      -4.686773     -7.498551      0.944965
  H      -1.957930     -3.605298      0.952801
  H      -3.586363     -4.035342      0.418488
  H      -1.611751     -5.641846      2.127676
  H      -2.339346     -6.138570      0.579526
  C      -3.590611     -2.134507      2.485315
  C      -2.491862     -1.262526      2.345144
  C      -2.652346      0.116373      2.471066
  C      -3.918417      0.631561      2.727894
  F      -4.058151      1.963000      2.903135
  C      -5.042578     -0.199181      2.845747
  C      -6.392886      0.298217      3.140850
  O      -7.313642     -0.400631      3.567090
  C      -6.802501      1.717709      2.735978
  O      -6.795290      2.054229      1.577150
  C      -7.374132      2.586905      3.879449
  O      -7.232219      2.328295      5.038468
  Cl     -8.192014      4.037829      3.282182
  C      -4.853767     -1.581495      2.700334
  C      -7.325867     -5.176788      3.877812
  C      -8.408489     -6.105409      3.911894
  C      -9.626574     -5.840288      4.542532
  C      -9.827887     -4.623028      5.161574
  F     -10.965932     -4.326000      5.794990
  C      -8.782515     -3.661391      5.121785
  C      -8.935638     -2.440596      5.740761
  O      -9.042747     -1.429804      6.255863
  C      -5.660785      0.302098      6.886600
  O      -4.813075     -2.738063      5.957688
  C      -6.098765      0.361609      8.329352
  O      -7.235847      0.315151      8.688211
  Cl     -4.740715      0.522574      9.512420
  C      -7.549331     -3.927569      4.477650
  C      -3.293427     -5.922338      6.383140
  C      -2.147082     -5.814379      7.195319
  C      -2.272125     -5.554756      8.560110
  C      -3.537276     -5.395689      9.119111
  F      -3.627365     -5.097000     10.430598
  C      -4.703704     -5.569195      8.354406
  C      -6.088101     -5.410389      8.824323
  O      -7.066121     -5.861746      8.236972
  C      -6.483342     -4.610182     10.067383
  O      -6.395135     -5.017338     11.198399
  C      -7.201880     -3.283179      9.678243
  O      -7.257383     -2.874762      8.551562
  Cl     -7.862099     -2.423563     11.064981
  C      -4.548088     -5.863603      6.991488
  H      -1.493378     -1.670139      2.174318
  H      -1.801915      0.795173      2.401369
  H      -5.728064     -2.230127      2.746684
  H      -8.288089     -7.086127      3.451838
  H     -10.420590     -6.588056      4.564364
  H      -6.785499     -3.155922      4.477886
  H      -1.152301     -5.882357      6.751079
  H      -1.394396     -5.442093      9.197620
  H      -5.447487     -5.997777      6.388993
  N      -4.642436     -3.529125      5.074644
  N      -4.509334      0.552638      6.416899
  H      -6.492849      0.057888      6.216503
  H      -3.854131      0.786204      7.182606
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.436767494345
  N      -3.447794     -3.547243      2.471379
  C      -2.863843     -4.139650      1.258180
  C      -2.522342     -5.601428      1.516080
  N      -3.594992     -6.263500      2.310633
  C      -4.814835     -6.561996      1.510725
  C      -6.048508     -6.631237      2.406357
  N      -6.100142     -5.455783      3.293207
  Mo     -4.262250     -4.746582      3.821458
  N      -3.251875     -6.007891      4.973758
  C      -2.379614     -6.999490      4.327770
  C      -3.075377     -7.452333      3.045789
  H      -2.232745     -7.870869      4.986258
  H      -1.377580     -6.583903      4.114868
  H      -3.938784     -8.076859      3.314818
  H      -2.407901     -8.045309      2.396443
  H      -6.936492     -6.662855      1.751200
  H      -6.049267     -7.567699      2.994955
  H      -4.942179     -5.744345      0.786949
  H      -4.692422     -7.502456      0.944857
  H      -1.943592     -3.610102      0.958964
  H      -3.574232     -4.033173      0.415377
  H      -1.605401     -5.656014      2.121605
  H      -2.341624     -6.145440      0.572880
  C      -3.588230     -2.140879      2.490575
  C      -2.496944     -1.260469      2.367140
  C      -2.667509      0.113864      2.503147
  C      -3.934430      0.616851      2.756231
  F      -4.083957      1.943703      2.941725
  C      -5.049613     -0.221534      2.857929
  C      -6.402031      0.258036      3.143559
  O      -7.314479     -0.450058      3.546485
  C      -6.835944      1.701326      2.742641
  O      -6.854509      2.022476      1.581303
  C      -7.403762      2.606981      3.892795
  O      -7.224412      2.366890      5.051536
  Cl     -8.268107      4.037182      3.346017
  C      -4.852437     -1.598363      2.699434
  C      -7.315948     -5.169604      3.888602
  C      -8.400505     -6.092992      3.932634
  C      -9.610955     -5.823149      4.568606
  C      -9.803148     -4.607325      5.185098
  F     -10.934726     -4.304281      5.821292
  C      -8.757744     -3.648762      5.134354
  C      -8.911058     -2.421403      5.741246
  O      -9.030026     -1.414279      6.242867
  C      -5.640899      0.321751      6.890466
  O      -4.802964     -2.718648      5.953499
  C      -6.071066      0.380469      8.324033
  O      -7.210733      0.324099      8.695896
  Cl     -4.701306      0.570991      9.443393
  C      -7.531916     -3.920957      4.485949
  C      -3.292283     -5.934347      6.379786
  C      -2.154654     -5.821096      7.198678
  C      -2.289794     -5.561534      8.559660
  C      -3.555841     -5.405061      9.107975
  F      -3.656104     -5.101412     10.414497
  C      -4.713422     -5.588832      8.338872
  C      -6.098796     -5.429347      8.799716
  O      -7.071763     -5.916658      8.217467
  C      -6.505212     -4.596106     10.027486
  O      -6.434727     -4.983849     11.164146
  C      -7.208194     -3.269302      9.619154
  O      -7.252572     -2.876347      8.488875
  Cl     -7.881544     -2.394958     10.997045
  C      -4.547248     -5.889422      6.981419
  H      -1.496910     -1.657831      2.203008
  H      -1.823419      0.798466      2.445488
  H      -5.721645     -2.251731      2.732739
  H      -8.288102     -7.070820      3.473553
  H     -10.406587     -6.564370      4.595446
  H      -6.771518     -3.155766      4.477858
  H      -1.159279     -5.882614      6.761949
  H      -1.419332     -5.443371      9.201472
  H      -5.439503     -6.032038      6.374645
  N      -4.633626     -3.518034      5.072112
  N      -4.493200      0.567809      6.419308
  H      -6.471647      0.075034      6.217792
  H      -3.835151      0.804428      7.182940
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438344687076
  N      -3.455621     -3.543284      2.471964
  C      -2.873871     -4.134580      1.258724
  C      -2.526608     -5.593134      1.517842
  N      -3.597440     -6.258032      2.311435
  C      -4.814710     -6.560597      1.511938
  C      -6.047667     -6.635978      2.407098
  N      -6.105114     -5.460158      3.293311
  Mo     -4.271411     -4.745561      3.821300
  N      -3.256889     -6.002648      4.975071
  C      -2.383141     -6.991442      4.328839
  C      -3.075766     -7.445453      3.047344
  H      -2.233308     -7.862014      4.987153
  H      -1.383622     -6.572576      4.115618
  H      -3.936797     -8.072051      3.315845
  H      -2.406724     -8.036180      2.399374
  H      -6.934985     -6.672629      1.752078
  H      -6.043858     -7.572188      2.995943
  H      -4.944399     -5.743527      0.788559
  H      -4.688247     -7.499734      0.946476
  H      -1.957145     -3.602750      0.956307
  H      -3.585118     -4.031284      0.418325
  H      -1.610710     -5.643088      2.123505
  H      -2.342670     -6.137028      0.575764
  C      -3.593882     -2.135953      2.486949
  C      -2.496826     -1.262424      2.351943
  C      -2.659020      0.115465      2.477358
  C      -3.925061      0.629217      2.730906
  F      -4.066369      1.960108      2.906613
  C      -5.047190     -0.202386      2.845399
  C      -6.396093      0.294768      3.140003
  O      -7.316356     -0.409203      3.558788
  C      -6.805399      1.718256      2.741567
  O      -6.798793      2.055638      1.581391
  C      -7.367393      2.599121      3.881423
  O      -7.207993      2.345187      5.040254
  Cl     -8.189581      4.044402      3.299571
  C      -4.857176     -1.584553      2.698159
  C      -7.323224     -5.178492      3.886721
  C      -8.404078     -6.108322      3.929529
  C      -9.619114     -5.842827      4.563844
  C      -9.819171     -4.624559      5.179459
  F     -10.954058     -4.327175      5.816136
  C      -8.776412     -3.661154      5.130352
  C      -8.927246     -2.437353      5.743419
  O      -9.038432     -1.428614      6.254437
  C      -5.654138      0.309807      6.891457
  O      -4.813104     -2.731444      5.951500
  C      -6.090661      0.367967      8.330197
  O      -7.228123      0.317752      8.689734
  Cl     -4.732756      0.535603      9.509587
  C      -7.546670     -3.928042      4.482468
  C      -3.293939     -5.927612      6.381588
  C      -2.150920     -5.814619      7.195880
  C      -2.279699     -5.554506      8.559079
  C      -3.545379     -5.399537      9.114598
  F      -3.639364     -5.097949     10.424062
  C      -4.708303     -5.582167      8.348987
  C      -6.093577     -5.427578      8.815379
  O      -7.067791     -5.902396      8.231047
  C      -6.496197     -4.604689     10.047512
  O      -6.420092     -4.995702     11.184088
  C      -7.207581     -3.281750      9.639826
  O      -7.254884     -2.888643      8.507632
  Cl     -7.880001     -2.405803     11.010165
  C      -4.548343     -5.879699      6.988360
  H      -1.498301     -1.668512      2.184398
  H      -1.809863      0.794705      2.410174
  H      -5.730726     -2.233977      2.740711
  H      -8.284699     -7.089359      3.472281
  H     -10.411731     -6.590704      4.591207
  H      -6.788024     -3.155304      4.475466
  H      -1.155912     -5.877056      6.753764
  H      -1.404605     -5.436620      9.197572
  H      -5.444693     -6.020996      6.385021
  N      -4.643432     -3.524344      5.072208
  N      -4.503826      0.559090      6.421056
  H      -6.485105      0.065128      6.220126
  H      -3.848094      0.792381      7.184880
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.437862218309
  N      -3.454948     -3.543690      2.466222
  C      -2.874523     -4.138316      1.253429
  C      -2.526191     -5.595384      1.516878
  N      -3.599048     -6.259486      2.308230
  C      -4.813230     -6.560902      1.505142
  C      -6.048322     -6.636449      2.395855
  N      -6.107359     -5.460438      3.281237
  Mo     -4.275438     -4.746263      3.814682
  N      -3.262942     -6.002861      4.973229
  C      -2.393516     -6.996103      4.329092
  C      -3.083064     -7.447970      3.046534
  H      -2.247914     -7.867117      4.987366
  H      -1.392303     -6.581090      4.117547
  H      -3.946113     -8.072152      3.312618
  H      -2.413695     -8.040939      2.402189
  H      -6.933404     -6.673735      1.738317
  H      -6.046202     -7.572492      2.984885
  H      -4.940003     -5.743205      0.782087
  H      -4.685791     -7.499481      0.939952
  H      -1.957361     -3.607413      0.947676
  H      -3.586659     -4.037846      0.413601
  H      -1.612318     -5.642824      2.124836
  H      -2.338917     -6.140508      0.576791
  C      -3.585839     -2.134106      2.484514
  C      -2.483855     -1.263829      2.348583
  C      -2.641931      0.115604      2.480465
  C      -3.907734      0.631733      2.736542
  F      -4.044905      1.963162      2.916082
  C      -5.034690     -0.197769      2.846971
  C      -6.387874      0.295334      3.134289
  O      -7.308901     -0.399061      3.553424
  C      -6.803798      1.721410      2.723894
  O      -6.800626      2.052871      1.568233
  C      -7.376325      2.588789      3.877471
  O      -7.243222      2.330625      5.035847
  Cl     -8.199026      4.044807      3.271176
  C      -4.848051     -1.578815      2.698288
  C      -7.326798     -5.180322      3.872530
  C      -8.405105     -6.113300      3.912333
  C      -9.621069     -5.853261      4.549843
  C      -9.824542     -4.636054      5.168649
  F     -10.960995     -4.343683      5.808623
  C      -8.783778     -3.669145      5.121658
  C      -8.942521     -2.448380      5.740060
  O      -9.050321     -1.435074      6.256176
  C      -5.658839      0.305164      6.892157
  O      -4.826153     -2.730314      5.951530
  C      -6.098186      0.357853      8.338014
  O      -7.236234      0.311200      8.702630
  Cl     -4.733498      0.526710      9.494392
  C      -7.552790     -3.930557      4.470185
  C      -3.296524     -5.918921      6.380475
  C      -2.148375     -5.816504      7.193294
  C      -2.271336     -5.556840      8.559577
  C      -3.536641     -5.391776      9.120083
  F      -3.624393     -5.093406     10.433122
  C      -4.705654     -5.555533      8.354072
  C      -6.089877     -5.388911      8.823545
  O      -7.067986     -5.812244      8.231054
  C      -6.481818     -4.610671     10.074711
  O      -6.382633     -5.031600     11.199877
  C      -7.214138     -3.280831      9.698138
  O      -7.274614     -2.860052      8.576776
  Cl     -7.869967     -2.437786     11.098271
  C      -4.552286     -5.849190      6.989403
  H      -1.485177     -1.672681      2.179518
  H      -1.789393      0.793781      2.416078
  H      -5.723793     -2.225885      2.740645
  H      -8.282358     -7.093767      3.451879
  H     -10.411680     -6.604495      4.576962
  H      -6.789853     -3.156772      4.463914
  H      -1.153205     -5.891274      6.748559
  H      -1.391566     -5.450038      9.197505
  H      -5.454533     -5.976960      6.386359
  N      -4.648805     -3.528256      5.068373
  N      -4.507590      0.558463      6.425182
  H      -6.491432      0.063596      6.220614
  H      -3.852725      0.790276      7.195109
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438426973313
  N      -3.455258     -3.542981      2.467439
  C      -2.875490     -4.136981      1.253838
  C      -2.527468     -5.594783      1.515896
  N      -3.599008     -6.259173      2.309183
  C      -4.814534     -6.562014      1.507818
  C      -6.048610     -6.636776      2.400402
  N      -6.107048     -5.459922      3.284829
  Mo     -4.274583     -4.744994      3.815915
  N      -3.260375     -6.000030      4.973161
  C      -2.388718     -6.991722      4.328888
  C      -3.079876     -7.446180      3.047476
  H      -2.240705     -7.861676      4.988134
  H      -1.388456     -6.574815      4.115806
  H      -3.941863     -8.071294      3.315656
  H      -2.410811     -8.038764      2.401761
  H      -6.934828     -6.674636      1.744236
  H      -6.045457     -7.572164      2.990402
  H      -4.942641     -5.745305      0.783844
  H      -4.687282     -7.501282      0.943244
  H      -1.958512     -3.606076      0.948080
  H      -3.588391     -4.035569      0.414272
  H      -1.612438     -5.643089      2.122520
  H      -2.341816     -6.139773      0.575073
  C      -3.589490     -2.134341      2.484599
  C      -2.490166     -1.262233      2.350951
  C      -2.650749      0.116100      2.481236
  C      -3.916581      0.630051      2.736204
  F      -4.056089      1.960699      2.916017
  C      -5.040779     -0.200921      2.846710
  C      -6.391149      0.292385      3.138130
  O      -7.312359     -0.406921      3.557369
  C      -6.801778      1.717656      2.734918
  O      -6.792899      2.054685      1.576624
  C      -7.369230      2.594903      3.878179
  O      -7.225890      2.333572      5.036761
  Cl     -8.186877      4.044011      3.287493
  C      -4.852333     -1.581737      2.696827
  C      -7.325569     -5.180554      3.878345
  C      -8.403092     -6.114105      3.923565
  C      -9.617065     -5.853262      4.563161
  C      -9.819171     -4.635915      5.180205
  F     -10.952894     -4.342882      5.822453
  C      -8.779999     -3.668742      5.127166
  C      -8.934057     -2.446403      5.742143
  O      -9.041627     -1.436504      6.253869
  C      -5.650569      0.307221      6.896074
  O      -4.820743     -2.730925      5.949340
  C      -6.088626      0.360065      8.336999
  O      -7.226254      0.313650      8.696009
  Cl     -4.729177      0.517664      9.514404
  C      -7.551598     -3.930127      4.472914
  C      -3.296185     -5.919225      6.379913
  C      -2.151835     -5.809393      7.194037
  C      -2.279919     -5.547323      8.557663
  C      -3.545904     -5.387333      9.113572
  F      -3.638613     -5.085519     10.423759
  C      -4.710339     -5.564336      8.347509
  C      -6.095694     -5.407153      8.814501
  O      -7.072262     -5.870025      8.227449
  C      -6.495674     -4.603629     10.056251
  O      -6.410378     -5.009184     11.187779
  C      -7.212384     -3.277939      9.665460
  O      -7.265745     -2.871753      8.538272
  Cl     -7.874544     -2.419153     11.050571
  C      -4.551564     -5.861383      6.986020
  H      -1.491608     -1.669189      2.183167
  H      -1.800373      0.795223      2.417037
  H      -5.726787     -2.230300      2.738655
  H      -8.281726     -7.094557      3.464824
  H     -10.407077     -6.603950      4.593408
  H      -6.793095     -3.154428      4.462414
  H      -1.156460     -5.876630      6.751959
  H      -1.403940     -5.432555      9.196458
  H      -5.449283     -5.997556      6.382456
  N      -4.647284     -3.526334      5.068811
  N      -4.499104      0.558047      6.428732
  H      -6.482671      0.066812      6.223173
  H      -3.843791      0.788325      7.195655
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438239163304
  N      -3.449157     -3.540899      2.476020
  C      -2.865181     -4.130467      1.263042
  C      -2.520157     -5.589817      1.519673
  N      -3.591939     -6.253984      2.312529
  C      -4.811354     -6.551463      1.514139
  C      -6.043774     -6.627267      2.411271
  N      -6.098430     -5.453666      3.300456
  Mo     -4.262008     -4.743818      3.826704
  N      -3.251414     -6.008100      4.976738
  C      -2.378589     -6.995450      4.327915
  C      -3.071800     -7.444551      3.044557
  H      -2.230831     -7.868122      4.983809
  H      -1.378105     -6.577826      4.116147
  H      -3.933728     -8.071042      3.311155
  H      -2.403295     -8.033489      2.394106
  H      -6.931948     -6.660885      1.757006
  H      -6.040814     -7.564923      2.997608
  H      -4.940651     -5.731411      0.794550
  H      -4.687882     -7.488524      0.944862
  H      -1.947710     -3.598437      0.963492
  H      -3.574645     -4.025533      0.421495
  H      -1.604103     -5.642564      2.125203
  H      -2.337349     -6.132459      0.576499
  C      -3.592921     -2.134614      2.486807
  C      -2.500694     -1.256352      2.345989
  C      -2.669957      0.121131      2.462323
  C      -3.938034      0.630697      2.712891
  F      -4.086071      1.961846      2.879475
  C      -5.055514     -0.205137      2.834246
  C      -6.406430      0.289322      3.126693
  O      -7.323114     -0.419577      3.549815
  C      -6.818925      1.707811      2.736566
  O      -6.815747      2.049565      1.576707
  C      -7.380687      2.578053      3.887090
  O      -7.217120      2.320454      5.043902
  Cl     -8.213380      4.022351      3.311189
  C      -4.858569     -1.587654      2.695861
  C      -7.315085     -5.169631      3.897201
  C      -8.398678     -6.095498      3.941103
  C      -9.612499     -5.825212      4.574299
  C      -9.808730     -4.605911      5.188343
  F     -10.942225     -4.303562      5.823153
  C      -8.763223     -3.646532      5.140403
  C      -8.913898     -2.421935      5.752963
  O      -9.029716     -1.411407      6.265920
  C      -5.647285      0.296979      6.882160
  O      -4.789112     -2.738890      5.963916
  C      -6.079894      0.362272      8.323396
  O      -7.217740      0.316391      8.690452
  Cl     -4.717923      0.533840      9.481042
  C      -7.534322     -3.919374      4.495067
  C      -3.294357     -5.937617      6.382799
  C      -2.155704     -5.829153      7.202872
  C      -2.289798     -5.570211      8.565303
  C      -3.556489     -5.410676      9.115183
  F      -3.655047     -5.108635     10.423562
  C      -4.716274     -5.586014      8.344326
  C      -6.102254     -5.422344      8.803889
  O      -7.074030     -5.876510      8.211618
  C      -6.506769     -4.609162     10.040976
  O      -6.436610     -5.014267     11.173874
  C      -7.222764     -3.277791      9.644883
  O      -7.265601     -2.867131      8.519203
  Cl     -7.911505     -2.424735     11.027521
  C      -4.551056     -5.885626      6.984949
  H      -1.500352     -1.658010      2.179355
  H      -1.824606      0.803624      2.389066
  H      -5.728971     -2.241039      2.741377
  H      -8.282277     -7.077132      3.484999
  H     -10.407147     -6.570253      4.602213
  H      -6.774123     -3.150527      4.487763
  H      -1.159103     -5.895396      6.765964
  H      -1.417560     -5.456690      9.207691
  H      -5.444995     -6.024398      6.378028
  N      -4.628383     -3.525966      5.081543
  N      -4.498198      0.540961      6.406527
  H      -6.480565      0.052365      6.216059
  H      -3.838326      0.774256      7.166556
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438456198044
  N      -3.452646     -3.541975      2.471482
  C      -2.870671     -4.133523      1.258570
  C      -2.524135     -5.591949      1.518118
  N      -3.596166     -6.256364      2.310466
  C      -4.813135     -6.556312      1.509964
  C      -6.046116     -6.632542      2.404669
  N      -6.103136     -5.457237      3.291302
  Mo     -4.269454     -4.744361      3.820393
  N      -3.257503     -6.004047      4.974211
  C      -2.385352     -6.993796      4.328058
  C      -3.077128     -7.445394      3.045606
  H      -2.237594     -7.865198      4.985578
  H      -1.384975     -6.576612      4.115821
  H      -3.939221     -8.071099      3.312513
  H      -2.408250     -8.036248      2.397868
  H      -6.933374     -6.668968      1.749643
  H      -6.042315     -7.569106      2.992863
  H      -4.941906     -5.737382      0.788618
  H      -4.687439     -7.494146      0.942530
  H      -1.953686     -3.601952      0.956309
  H      -3.581428     -4.030172      0.418014
  H      -1.609015     -5.642311      2.124708
  H      -2.339309     -6.135660      0.576252
  C      -3.590729     -2.134338      2.486155
  C      -2.493830     -1.260180      2.349455
  C      -2.657488      0.118108      2.473856
  C      -3.924246      0.630844      2.726873
  F      -4.066731      1.962035      2.900747
  C      -5.046091     -0.201838      2.842248
  C      -6.397179      0.292439      3.133018
  O      -7.316734     -0.408862      3.553807
  C      -6.809454      1.718204      2.733161
  O      -6.806426      2.056964      1.574700
  C      -7.372110      2.593443      3.880036
  O      -7.217646      2.333412      5.037707
  Cl     -8.196626      4.041497      3.297011
  C      -4.854582     -1.583630      2.697523
  C      -7.320664     -5.177037      3.887203
  C      -8.399231     -6.109231      3.933857
  C      -9.613139     -5.845531      4.571915
  C      -9.814388     -4.626238      5.186326
  F     -10.948498     -4.330203      5.826054
  C      -8.773913     -3.660346      5.133331
  C      -8.928088     -2.435982      5.745535
  O      -9.039943     -1.425521      6.254921
  C      -5.652065      0.302445      6.889181
  O      -4.811109     -2.733533      5.955906
  C      -6.088278      0.361402      8.329324
  O      -7.226544      0.318748      8.688572
  Cl     -4.726913      0.521360      9.502888
  C      -7.545083     -3.926055      4.482109
  C      -3.296756     -5.927761      6.380810
  C      -2.154159     -5.819875      7.197663
  C      -2.284309     -5.559066      8.561304
  C      -3.550909     -5.398626      9.114805
  F      -3.645910     -5.096566     10.424775
  C      -4.713911     -5.574680      8.346327
  C      -6.099622     -5.414873      8.810874
  O      -7.075239     -5.872590      8.221821
  C      -6.499450     -4.606558     10.050307
  O      -6.419464     -5.009507     11.182773
  C      -7.212162     -3.279228      9.655533
  O      -7.260709     -2.874554      8.527529
  Cl     -7.880559     -2.415778     11.035316
  C      -4.552880     -5.872259      6.985110
  H      -1.494587     -1.665494      2.182160
  H      -1.808807      0.798425      2.405783
  H      -5.727620     -2.233785      2.740986
  H      -8.278609     -7.090873      3.477078
  H     -10.403969     -6.595574      4.603089
  H      -6.786741     -3.151992      4.471275
  H      -1.158030     -5.887715      6.757397
  H      -1.409352     -5.445488      9.201834
  H      -5.449445     -6.009156      6.379797
  N      -4.641654     -3.526069      5.074519
  N      -4.501045      0.549354      6.418722
  H      -6.483883      0.059868      6.218531
  H      -3.843756      0.781053      7.182953
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438417096469
  N      -3.460552     -3.543530      2.457889
  C      -2.880612     -4.140232      1.245262
  C      -2.531920     -5.597837      1.510247
  N      -3.602413     -6.261340      2.305952
  C      -4.817015     -6.571769      1.505286
  C      -6.051520     -6.644248      2.397456
  N      -6.112590     -5.462236      3.274584
  Mo     -4.282047     -4.742285      3.806760
  N      -3.265491     -5.990392      4.970071
  C      -2.389972     -6.980997      4.329693
  C      -3.079690     -7.443109      3.049991
  H      -2.239393     -7.848158      4.992220
  H      -1.390925     -6.561328      4.115511
  H      -3.939872     -8.069769      3.320958
  H      -2.408494     -8.036579      2.407031
  H      -6.938169     -6.688093      1.741919
  H      -6.045578     -7.576229      2.992903
  H      -4.946680     -5.759645      0.776438
  H      -4.686967     -7.514048      0.946170
  H      -1.963686     -3.609624      0.938267
  H      -3.593698     -4.040990      0.405364
  H      -1.616320     -5.644173      2.116345
  H      -2.346480     -6.145018      0.570658
  C      -3.589533     -2.134377      2.476808
  C      -2.486487     -1.266242      2.348150
  C      -2.641526      0.112553      2.481961
  C      -3.905781      0.631615      2.736098
  F      -4.040373      1.962629      2.919369
  C      -5.033396     -0.195084      2.842446
  C      -6.382678      0.303146      3.134422
  O      -7.305597     -0.398609      3.548995
  C      -6.787473      1.725161      2.736664
  O      -6.769305      2.067162      1.580669
  C      -7.358240      2.597110      3.882723
  O      -7.217947      2.334100      5.040627
  Cl     -8.175098      4.048114      3.295148
  C      -4.850295     -1.576789      2.688210
  C      -7.329360     -5.187214      3.872566
  C      -8.398173     -6.129810      3.934376
  C      -9.606851     -5.876926      4.586324
  C      -9.812335     -4.658661      5.199300
  F     -10.939314     -4.373832      5.856272
  C      -8.783907     -3.681143      5.125163
  C      -8.935669     -2.457724      5.736626
  O      -9.036030     -1.445714      6.248663
  C      -5.634164      0.324977      6.913055
  O      -4.842429     -2.715117      5.927008
  C      -6.077769      0.361470      8.353621
  O      -7.215204      0.306558      8.712427
  Cl     -4.722799      0.509955      9.531781
  C      -7.561776     -3.933386      4.456499
  C      -3.301248     -5.907378      6.376508
  C      -2.158338     -5.791835      7.190658
  C      -2.288133     -5.528871      8.553460
  C      -3.554293     -5.375138      9.108917
  F      -3.648518     -5.072662     10.418155
  C      -4.717078     -5.559138      8.343339
  C      -6.102954     -5.410787      8.809534
  O      -7.076930     -5.877709      8.218456
  C      -6.509628     -4.611058     10.051847
  O      -6.429167     -5.020808     11.181362
  C      -7.228604     -3.284723      9.661665
  O      -7.275441     -2.874490      8.535439
  Cl     -7.905356     -2.432994     11.045455
  C      -4.556326     -5.855660      6.982619
  H      -1.489355     -1.677067      2.181057
  H      -1.788156      0.788251      2.421309
  H      -5.727446     -2.222101      2.726496
  H      -8.273046     -7.111372      3.479543
  H     -10.389241     -6.635060      4.630414
  H      -6.812061     -3.150493      4.430242
  H      -1.162962     -5.854871      6.749235
  H      -1.413408     -5.409015      9.192127
  H      -5.452667     -5.997526      6.379425
  N      -4.661842     -3.517973      5.053017
  N      -4.480764      0.580209      6.453138
  H      -6.464330      0.092298      6.234411
  H      -3.828331      0.802330      7.225272
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438491751378
  N      -3.453373     -3.541086      2.466519
  C      -2.873449     -4.135100      1.252725
  C      -2.526146     -5.593217      1.514229
  N      -3.597527     -6.257165      2.308124
  C      -4.813901     -6.560039      1.507711
  C      -6.047252     -6.635078      2.401672
  N      -6.105426     -5.457258      3.284723
  Mo     -4.272624     -4.742745      3.814824
  N      -3.259654     -5.999003      4.972041
  C      -2.386894     -6.989598      4.327925
  C      -3.077735     -7.444158      3.046134
  H      -2.238663     -7.859649      4.987000
  H      -1.386759     -6.572096      4.115184
  H      -3.939369     -8.069924      3.314139
  H      -2.408255     -8.035992      2.400030
  H      -6.934438     -6.674501      1.746803
  H      -6.042325     -7.569868      2.992585
  H      -4.942821     -5.743053      0.784353
  H      -4.686997     -7.498998      0.942632
  H      -1.956169     -3.604302      0.947271
  H      -3.586354     -4.033312      0.413032
  H      -1.610731     -5.642306      2.120303
  H      -2.341340     -6.138160      0.573201
  C      -3.588875     -2.132864      2.482615
  C      -2.490867     -1.259539      2.348587
  C      -2.653435      0.118571      2.476513
  C      -3.919841      0.631415      2.729853
  F      -4.061083      1.962058      2.907587
  C      -5.042852     -0.200650      2.841063
  C      -6.393550      0.291503      3.131919
  O      -7.314387     -0.409665      3.549652
  C      -6.804425      1.716335      2.731831
  O      -6.796127      2.055955      1.573954
  C      -7.369881      2.591631      3.877138
  O      -7.220911      2.329094      5.034702
  Cl     -8.191353      4.039221      3.293586
  C      -4.852342     -1.581471      2.693142
  C      -7.322149     -5.179911      3.883494
  C      -8.395933     -6.116814      3.939014
  C      -9.606395     -5.857732      4.585348
  C      -9.808748     -4.639043      5.199011
  F     -10.938813     -4.347722      5.847719
  C      -8.774142     -3.668010      5.134769
  C      -8.927582     -2.443756      5.746037
  O      -9.035189     -1.432506      6.256591
  C      -5.638945      0.307324      6.898954
  O      -4.818333     -2.728814      5.947117
  C      -6.076758      0.357786      8.339492
  O      -7.214904      0.314279      8.699555
  Cl     -4.717864      0.504992      9.517973
  C      -7.549583     -3.927801      4.473514
  C      -3.299497     -5.920032      6.378429
  C      -2.158193     -5.810660      7.196397
  C      -2.290575     -5.548775      8.559358
  C      -3.557860     -5.388660      9.111194
  F      -3.654567     -5.085808     10.420510
  C      -4.719590     -5.565389      8.341574
  C      -6.105973     -5.407084      8.803598
  O      -7.080277     -5.865190      8.211241
  C      -6.509706     -4.605915     10.045865
  O      -6.429879     -5.015852     11.176545
  C      -7.226281     -3.277869      9.656320
  O      -7.274885     -2.866977      8.530685
  Cl     -7.897121     -2.425470     11.043301
  C      -4.556404     -5.862869      6.980979
  H      -1.491776     -1.665271      2.181982
  H      -1.804003      0.798555      2.411729
  H      -5.725801     -2.231119      2.734786
  H      -8.274027     -7.098153      3.483038
  H     -10.393287     -6.610843      4.623735
  H      -6.795374     -3.149161      4.453630
  H      -1.161599     -5.878141      6.757763
  H      -1.416796     -5.434044      9.200773
  H      -5.452111     -5.999551      6.374812
  N      -4.646263     -3.524847      5.067736
  N      -4.487477      0.555834      6.431891
  H      -6.471785      0.070111      6.225925
  H      -3.830640      0.782578      7.198355
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438473862213
  N      -3.453014     -3.540191      2.468391
  C      -2.869588     -4.131758      1.257037
  C      -2.523838     -5.590121      1.517104
  N      -3.596393     -6.254488      2.308719
  C      -4.812502     -6.555785      1.507628
  C      -6.045095     -6.633104      2.402439
  N      -6.103907     -5.456095      3.286641
  Mo     -4.271723     -4.741583      3.816545
  N      -3.261439     -6.001022      4.971905
  C      -2.387414     -6.989934      4.327451
  C      -3.077237     -7.442844      3.044715
  H      -2.239384     -7.861000      4.985490
  H      -1.387389     -6.571699      4.116097
  H      -3.938918     -8.069339      3.310908
  H      -2.407082     -8.033252      2.398010
  H      -6.932833     -6.672618      1.748211
  H      -6.038766     -7.568709      2.992294
  H      -4.941890     -5.736977      0.786028
  H      -4.685749     -7.493747      0.940577
  H      -1.952698     -3.600110      0.956435
  H      -3.578703     -4.028300      0.415694
  H      -1.609240     -5.640496      2.124463
  H      -2.338340     -6.133963      0.575394
  C      -3.590068     -2.132683      2.482048
  C      -2.491748     -1.259949      2.347687
  C      -2.653784      0.118625      2.471337
  C      -3.920324      0.633300      2.721724
  F      -4.061140      1.964888      2.895068
  C      -5.043555     -0.197774      2.835296
  C      -6.394474      0.298822      3.124741
  O      -7.315491     -0.402194      3.544022
  C      -6.803226      1.725621      2.729640
  O      -6.799212      2.070269      1.572368
  C      -7.365108      2.596125      3.881358
  O      -7.208701      2.332018      5.038425
  Cl     -8.189158      4.049043      3.301364
  C      -4.853550     -1.580175      2.690901
  C      -7.320148     -5.180367      3.887492
  C      -8.391788     -6.120058      3.947331
  C      -9.602644     -5.861544      4.594209
  C      -9.807666     -4.639992      5.204069
  F     -10.938500     -4.348542      5.852330
  C      -8.775032     -3.666359      5.136305
  C      -8.930793     -2.439664      5.744565
  O      -9.042259     -1.428290      6.249173
  C      -5.647334      0.304071      6.893625
  O      -4.821691     -2.729184      5.947315
  C      -6.086309      0.357563      8.333836
  O      -7.225081      0.318743      8.690023
  Cl     -4.723988      0.509749      9.502720
  C      -7.549632     -3.926846      4.475582
  C      -3.303638     -5.925229      6.378489
  C      -2.161501     -5.818003      7.197042
  C      -2.292783     -5.557084      8.561007
  C      -3.560397     -5.396596      9.113378
  F      -3.656655     -5.094370     10.423817
  C      -4.723143     -5.573231      8.343371
  C      -6.109645     -5.414965      8.807876
  O      -7.085206     -5.870772      8.217273
  C      -6.509155     -4.609811     10.050399
  O      -6.430998     -5.013947     11.182213
  C      -7.213209     -3.281206      9.658243
  O      -7.254974     -2.876521      8.530239
  Cl     -7.882285     -2.415196     11.032355
  C      -4.560764     -5.870500      6.981687
  H      -1.492766     -1.666756      2.182460
  H      -1.804095      0.797806      2.404669
  H      -5.727559     -2.229304      2.732817
  H      -8.267576     -7.103373      3.494140
  H     -10.387915     -6.617426      4.636054
  H      -6.797856     -3.146626      4.452603
  H      -1.164593     -5.886679      6.757562
  H      -1.418023     -5.443730      9.202639
  H      -5.457054     -6.008298      6.375301
  N      -4.649421     -3.523045      5.069603
  N      -4.493810      0.550079      6.425881
  H      -6.477601      0.066690      6.220601
  H      -3.837056      0.776661      7.191596
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438550194729
  N      -3.450705     -3.539490      2.468876
  C      -2.868964     -4.131433      1.255806
  C      -2.523157     -5.589958      1.515242
  N      -3.595157     -6.253924      2.308044
  C      -4.812642     -6.554102      1.508169
  C      -6.044584     -6.631348      2.404338
  N      -6.101914     -5.454359      3.288446
  Mo     -4.268596     -4.741372      3.816843
  N      -3.258726     -6.002173      4.971638
  C      -2.385194     -6.991029      4.326325
  C      -3.075872     -7.442876      3.043272
  H      -2.237353     -7.862436      4.983803
  H      -1.384895     -6.573239      4.114755
  H      -3.937686     -8.069252      3.309558
  H      -2.406259     -8.033071      2.395655
  H      -6.933082     -6.670878      1.751113
  H      -6.037682     -7.566844      2.994224
  H      -4.942486     -5.734653      0.787660
  H      -4.686888     -7.491428      0.940023
  H      -1.951696     -3.600162      0.953534
  H      -3.579862     -4.027805      0.415301
  H      -1.607845     -5.640906      2.121468
  H      -2.338875     -6.133679      0.573288
  C      -3.588621     -2.131874      2.483231
  C      -2.491770     -1.257374      2.346758
  C      -2.656121      0.121108      2.470481
  C      -3.923355      0.633670      2.722079
  F      -4.066318      1.965076      2.894856
  C      -5.045321     -0.199391      2.836736
  C      -6.397833      0.293930      3.124734
  O      -7.317805     -0.408526      3.542501
  C      -6.811329      1.720306      2.726543
  O      -6.808571      2.061698      1.569113
  C      -7.373235      2.591056      3.878150
  O      -7.216707      2.328962      5.034684
  Cl     -8.201962      4.039750      3.298968
  C      -4.852887     -1.581296      2.693172
  C      -7.316830     -5.178167      3.892096
  C      -8.388116     -6.117310      3.955587
  C      -9.596688     -5.857916      4.605394
  C      -9.800025     -4.635949      5.214015
  F     -10.928658     -4.344055      5.865012
  C      -8.767887     -3.662540      5.142456
  C      -8.922973     -2.435397      5.748904
  O      -9.034546     -1.422535      6.254076
  C      -5.636509      0.303342      6.894849
  O      -4.814466     -2.729866      5.950607
  C      -6.073631      0.356853      8.335040
  O      -7.212784      0.321394      8.692716
  Cl     -4.712013      0.498835      9.511361
  C      -7.544744     -3.924260      4.479109
  C      -3.302949     -5.926607      6.377990
  C      -2.163592     -5.819265      7.199618
  C      -2.299041     -5.557568      8.562653
  C      -3.567727     -5.396356      9.111085
  F      -3.667713     -5.092828     10.420416
  C      -4.727785     -5.573230      8.338173
  C      -6.115132     -5.414373      8.797658
  O      -7.089439     -5.870690      8.203181
  C      -6.518976     -4.610113     10.038653
  O      -6.444724     -5.017920     11.169345
  C      -7.227732     -3.278925      9.646034
  O      -7.271156     -2.869291      8.519361
  Cl     -7.900781     -2.419831     11.026638
  C      -4.561392     -5.871052      6.977595
  H      -1.492051     -1.662386      2.180545
  H      -1.807550      0.801832      2.402731
  H      -5.725729     -2.231849      2.736002
  H      -8.265213     -7.100827      3.503318
  H     -10.381531     -6.613444      4.650549
  H      -6.793150     -3.144278      4.452930
  H      -1.165648     -5.887735      6.763440
  H      -1.426551     -5.443637      9.206545
  H      -5.455574     -6.008580      6.369005
  N      -4.644018     -3.524507      5.071325
  N      -4.484121      0.547503      6.426439
  H      -6.468697      0.066526      6.222565
  H      -3.825420      0.772978      7.191641
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438577440545
  N      -3.450106     -3.536838      2.461706
  C      -2.870286     -4.132292      1.248090
  C      -2.524231     -5.590886      1.510105
  N      -3.595687     -6.254007      2.304787
  C      -4.812899     -6.557839      1.505449
  C      -6.044721     -6.633541      2.401446
  N      -6.103185     -5.452756      3.280092
  Mo     -4.271082     -4.737876      3.809025
  N      -3.261910     -5.995384      4.968596
  C      -2.387103     -6.985216      4.326523
  C      -3.075552     -7.440513      3.043626
  H      -2.239169     -7.855128      4.985817
  H      -1.386962     -6.566945      4.115355
  H      -3.936680     -8.067407      3.310415
  H      -2.404571     -8.031492      2.398327
  H      -6.933675     -6.677768      1.749206
  H      -6.035366     -7.566383      2.995343
  H      -4.943418     -5.740772      0.782555
  H      -4.685947     -7.496651      0.940160
  H      -1.952345     -3.602393      0.942610
  H      -3.583170     -4.030258      0.408217
  H      -1.608624     -5.640566      2.115933
  H      -2.339954     -6.136275      0.569231
  C      -3.586560     -2.129010      2.476472
  C      -2.490171     -1.254285      2.342910
  C      -2.655429      0.123251      2.469157
  C      -3.922396      0.634166      2.721358
  F      -4.065789      1.964366      2.897868
  C      -5.043639     -0.199438      2.832416
  C      -6.394654      0.289171      3.122499
  O      -7.314797     -0.414996      3.536383
  C      -6.805959      1.714166      2.727636
  O      -6.801358      2.058845      1.570782
  C      -7.365929      2.589306      3.873442
  O      -7.207116      2.322233      5.029550
  Cl     -8.190467      4.034866      3.303133
  C      -4.850547     -1.579395      2.684930
  C      -7.316060     -5.180253      3.888833
  C      -8.379035     -6.127023      3.968061
  C      -9.581983     -5.874140      4.630525
  C      -9.787488     -4.651941      5.235528
  F     -10.909911     -4.366820      5.899919
  C      -8.765161     -3.670119      5.144666
  C      -8.920660     -2.441955      5.746761
  O      -9.028308     -1.427114      6.250028
  C      -5.619058      0.309445      6.904700
  O      -4.824951     -2.721242      5.938571
  C      -6.058417      0.351656      8.345950
  O      -7.196386      0.318066      8.705532
  Cl     -4.699560      0.470673      9.528172
  C      -7.548669     -3.923978      4.466920
  C      -3.309121     -5.917492      6.374525
  C      -2.172648     -5.809271      7.199308
  C      -2.312473     -5.547639      8.561448
  C      -3.582491     -5.386724      9.106155
  F      -3.686354     -5.082937     10.414510
  C      -4.739884     -5.561639      8.329880
  C      -6.128369     -5.400663      8.784109
  O      -7.099760     -5.846421      8.181741
  C      -6.536450     -4.612476     10.032790
  O      -6.463306     -5.035619     11.160216
  C      -7.247389     -3.279611      9.653511
  O      -7.285687     -2.857620      8.531419
  Cl     -7.925875     -2.440251     11.044133
  C      -4.569133     -5.859027      6.970390
  H      -1.490524     -1.658156      2.177935
  H      -1.807576      0.804453      2.404318
  H      -5.722579     -2.230301      2.726371
  H      -8.253439     -7.110892      3.518804
  H     -10.360023     -6.635030      4.688924
  H      -6.804095     -3.136847      4.425264
  H      -1.173703     -5.877697      6.766598
  H      -1.442406     -5.433460      9.207683
  H      -5.461671     -5.994987      6.359415
  N      -4.649353     -3.520816      5.061800
  N      -4.465040      0.554748      6.441231
  H      -6.451669      0.081034      6.228386
  H      -3.807102      0.772677      7.209868
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438682935295
  N      -3.445840     -3.533765      2.462693
  C      -2.867087     -4.128596      1.248050
  C      -2.521936     -5.587281      1.508598
  N      -3.593285     -6.250151      2.303454
  C      -4.811884     -6.551682      1.505373
  C      -6.042056     -6.629293      2.403657
  N      -6.099628     -5.448514      3.282163
  Mo     -4.266997     -4.735490      3.809011
  N      -3.260755     -5.996893      4.967156
  C      -2.385621     -6.985555      4.324309
  C      -3.073499     -7.438294      3.040163
  H      -2.238072     -7.856472      4.982269
  H      -1.385413     -6.567115      4.114114
  H      -3.934600     -8.065732      3.305445
  H      -2.402437     -8.027776      2.393761
  H      -6.932499     -6.674868      1.753594
  H      -6.029894     -7.562115      2.997494
  H      -4.943415     -5.732599      0.785154
  H      -4.686079     -7.488826      0.937453
  H      -1.948826     -3.598973      0.942477
  H      -3.580552     -4.025399      0.408743
  H      -1.606040     -5.638322      2.113700
  H      -2.338683     -6.131865      0.567134
  C      -3.584107     -2.125917      2.476345
  C      -2.488905     -1.249210      2.341116
  C      -2.656693      0.128675      2.465384
  C      -3.925137      0.637805      2.715805
  F      -4.070740      1.968373      2.890047
  C      -5.045705     -0.197824      2.827199
  C      -6.398842      0.288113      3.114720
  O      -7.318682     -0.417175      3.527633
  C      -6.814430      1.712998      2.720673
  O      -6.812912      2.057960      1.564439
  C      -7.372670      2.582404      3.874027
  O      -7.211455      2.315433      5.028835
  Cl     -8.203681      4.029253      3.304439
  C      -4.849605     -1.577976      2.683024
  C      -7.309792     -5.178760      3.898348
  C      -8.367659     -6.129608      3.990885
  C      -9.565934     -5.878192      4.662576
  C      -9.771772     -4.653751      5.262957
  F     -10.890167     -4.369845      5.934788
  C      -8.755011     -3.667616      5.158269
  C      -8.911922     -2.436594      5.754734
  O      -9.023756     -1.420164      6.254495
  C      -5.605858      0.301058      6.903692
  O      -4.816341     -2.723248      5.941654
  C      -6.043091      0.344266      8.344711
  O      -7.181717      0.320782      8.705726
  Cl     -4.681919      0.446278      9.525502
  C      -7.543486     -3.920630      4.471436
  C      -3.314084     -5.921082      6.372803
  C      -2.181411     -5.814599      7.203368
  C      -2.327557     -5.551674      8.564740
  C      -3.600126     -5.388014      9.103069
  F      -3.709892     -5.082118     10.410669
  C      -4.754104     -5.562685      8.321227
  C      -6.144455     -5.400360      8.768702
  O      -7.115032     -5.846417      8.160758
  C      -6.556766     -4.612604     10.016514
  O      -6.491713     -5.038223     11.142725
  C      -7.261025     -3.275109      9.636263
  O      -7.294880     -2.850392      8.515092
  Cl     -7.941366     -2.436007     11.026591
  C      -4.577052     -5.861084      6.962637
  H      -1.487959     -1.651533      2.177315
  H      -1.809439      0.811630      2.400196
  H      -5.720642     -2.230499      2.724742
  H      -8.241427     -7.114902      3.545052
  H     -10.340114     -6.641789      4.731689
  H      -6.803700     -3.129297      4.417404
  H      -1.180237     -5.884514      6.775619
  H      -1.460316     -5.438032      9.215141
  H      -5.466854     -5.996333      6.347523
  N      -4.644282     -3.521624      5.064471
  N      -4.451954      0.541153      6.438583
  H      -6.440911      0.076151      6.228661
  H      -3.790835      0.755300      7.205066
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438829306230
  N      -3.441433     -3.528777      2.454564
  C      -2.861016     -4.123024      1.241079
  C      -2.518734     -5.582460      1.500617
  N      -3.589965     -6.243669      2.296948
  C      -4.810591     -6.548514      1.501739
  C      -6.036555     -6.629127      2.406341
  N      -6.095340     -5.442494      3.276230
  Mo     -4.264795     -4.727149      3.799314
  N      -3.265739     -5.991228      4.960557
  C      -2.383528     -6.975057      4.320742
  C      -3.067456     -7.430285      3.034556
  H      -2.234234     -7.845639      4.979063
  H      -1.384265     -6.552475      4.113134
  H      -3.926847     -8.061274      3.298007
  H      -2.392946     -8.016784      2.388489
  H      -6.931692     -6.684991      1.762997
  H      -6.013325     -7.558183      3.006064
  H      -4.947245     -5.729297      0.782331
  H      -4.683900     -7.485355      0.933182
  H      -1.942455     -3.593694      0.939015
  H      -3.572191     -4.017962      0.400669
  H      -1.602111     -5.635728      2.104871
  H      -2.337723     -6.127187      0.558559
  C      -3.581647     -2.121666      2.466112
  C      -2.486951     -1.243776      2.332287
  C      -2.656205      0.134707      2.452222
  C      -3.925707      0.644632      2.698391
  F      -4.073235      1.976306      2.866926
  C      -5.045672     -0.191607      2.810548
  C      -6.401849      0.296791      3.092795
  O      -7.322137     -0.410762      3.499737
  C      -6.820364      1.728898      2.708996
  O      -6.829153      2.081943      1.556016
  C      -7.367047      2.584671      3.879649
  O      -7.186150      2.313939      5.029896
  Cl     -8.216586      4.033271      3.331196
  C      -4.848120     -1.573625      2.669109
  C      -7.296468     -5.181835      3.913844
  C      -8.330287     -6.151865      4.058275
  C      -9.511709     -5.909826      4.762223
  C      -9.725130     -4.675363      5.341185
  F     -10.826088     -4.400949      6.044587
  C      -8.735684     -3.668689      5.179135
  C      -8.896137     -2.428270      5.754906
  O      -9.011919     -1.403586      6.236374
  C      -5.566443      0.305805      6.911132
  O      -4.830189     -2.706877      5.919709
  C      -6.006238      0.334366      8.351550
  O      -7.147661      0.332689      8.705175
  Cl     -4.644166      0.389016      9.539643
  C      -7.541590     -3.913737      4.459824
  C      -3.333648     -5.920479      6.365710
  C      -2.209966     -5.812930      7.208815
  C      -2.370261     -5.549262      8.568835
  C      -3.648404     -5.387915      9.093974
  F      -3.772085     -5.079315     10.400081
  C      -4.794040     -5.567499      8.300367
  C      -6.188745     -5.408865      8.734250
  O      -7.154398     -5.844076      8.109002
  C      -6.613235     -4.631948      9.986246
  O      -6.569525     -5.071795     11.105763
  C      -7.304073     -3.281884      9.612694
  O      -7.316658     -2.840874      8.496589
  Cl     -8.009081     -2.454638     10.999178
  C      -4.602321     -5.866991      6.943524
  H      -1.485168     -1.645810      2.170705
  H      -1.809664      0.817993      2.385526
  H      -5.719355     -2.226576      2.707854
  H      -8.195708     -7.144364      3.629308
  H     -10.266010     -6.688933      4.874731
  H      -6.825607     -3.107018      4.359242
  H      -1.204070     -5.881229      6.791419
  H      -1.509699     -5.432743      9.228045
  H      -5.485249     -6.008021      6.320107
  N      -4.653789     -3.509604      5.050254
  N      -4.406995      0.537042      6.451929
  H      -6.399095      0.097448      6.229360
  H      -3.743750      0.732693      7.222032
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.438944225875
  N      -3.430086     -3.518173      2.454382
  C      -2.852984     -4.111920      1.238817
  C      -2.513457     -5.572151      1.495386
  N      -3.584463     -6.233429      2.292048
  C      -4.808475     -6.533198      1.500113
  C      -6.029487     -6.618718      2.411008
  N      -6.086361     -5.430699      3.278913
  Mo     -4.255405     -4.719419      3.796294
  N      -3.266334     -5.993783      4.956233
  C      -2.382785     -6.975146      4.315604
  C      -3.062997     -7.423943      3.025146
  H      -2.235132     -7.848655      4.970309
  H      -1.383064     -6.551988      4.112130
  H      -3.922069     -8.057101      3.283282
  H      -2.386837     -8.006330      2.377672
  H      -6.928698     -6.680114      1.774186
  H      -5.997244     -7.546859      3.011718
  H      -4.948192     -5.709021      0.787100
  H      -4.684760     -7.466343      0.925389
  H      -1.933459     -3.584009      0.936225
  H      -3.565321     -4.003899      0.399927
  H      -1.596304     -5.628479      2.098091
  H      -2.334574     -6.114828      0.551939
  C      -3.574248     -2.111219      2.463074
  C      -2.483347     -1.228550      2.326817
  C      -2.660185      0.149817      2.442463
  C      -3.933248      0.653981      2.684535
  F      -4.087200      1.985546      2.848926
  C      -5.050028     -0.187714      2.796219
  C      -6.410624      0.290327      3.073579
  O      -7.326429     -0.428090      3.475366
  C      -6.838629      1.714493      2.696247
  O      -6.856899      2.071576      1.543528
  C      -7.377803      2.565739      3.873723
  O      -7.185908      2.290050      5.021514
  Cl     -8.236636      4.014272      3.334647
  C      -4.843697     -1.568384      2.660758
  C      -7.278590     -5.176684      3.937065
  C      -8.293118     -6.158630      4.122595
  C      -9.459124     -5.921114      4.853850
  C      -9.676123     -4.680136      5.416919
  F     -10.763431     -4.409056      6.142766
  C      -8.707574     -3.661102      5.211776
  C      -8.877516     -2.413226      5.769616
  O      -9.006704     -1.382494      6.235021
  C      -5.536901      0.287980      6.907282
  O      -4.820545     -2.704039      5.922899
  C      -5.972594      0.313858      8.348882
  O      -7.111865      0.341940      8.707912
  Cl     -4.604278      0.317039      9.525040
  C      -7.529236     -3.902724      4.465515
  C      -3.351263     -5.927574      6.360084
  C      -2.238184     -5.825133      7.218766
  C      -2.415312     -5.560215      8.576803
  C      -3.700013     -5.392585      9.084733
  F      -3.840240     -5.080290     10.388725
  C      -4.836101     -5.568107      8.275763
  C      -6.235275     -5.401703      8.692204
  O      -7.198254     -5.825049      8.051028
  C      -6.667354     -4.638105      9.949104
  O      -6.640569     -5.091901     11.063819
  C      -7.334645     -3.277248      9.584607
  O      -7.330492     -2.826778      8.472187
  Cl     -8.038237     -2.454998     10.970474
  C      -4.627552     -5.868338      6.921445
  H      -1.478725     -1.625618      2.168867
  H      -1.816495      0.837682      2.375712
  H      -5.711159     -2.225706      2.699819
  H      -8.154112     -7.155242      3.705362
  H     -10.198525     -6.708180      5.000016
  H      -6.830153     -3.085441      4.326455
  H      -1.226617     -5.897312      6.814759
  H      -1.562770     -5.446319      9.247244
  H      -5.503157     -6.005178      6.286526
  N      -4.643693     -3.508201      5.052670
  N      -4.375860      0.506766      6.447187
  H      -6.372988      0.091954      6.225862
  H      -3.706506      0.690221      7.215378
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439057510478
  N      -3.429846     -3.513000      2.439896
  C      -2.856043     -4.111498      1.224355
  C      -2.516321     -5.571222      1.485099
  N      -3.585506     -6.230925      2.285772
  C      -4.808748     -6.541228      1.496396
  C      -6.027360     -6.625896      2.409655
  N      -6.088734     -5.428769      3.264257
  Mo     -4.262364     -4.710302      3.780340
  N      -3.276254     -5.978334      4.949759
  C      -2.385696     -6.957441      4.316222
  C      -3.059546     -7.415149      3.026001
  H      -2.235279     -7.827497      4.974767
  H      -1.387979     -6.529450      4.114068
  H      -3.915455     -8.051965      3.284735
  H      -2.378623     -7.996637      2.383110
  H      -6.928870     -6.700625      1.777664
  H      -5.985340     -7.547112      3.020177
  H      -4.952625     -5.722789      0.777978
  H      -4.681138     -7.477549      0.928291
  H      -1.936369     -3.585358      0.917618
  H      -3.570537     -4.005840      0.386629
  H      -1.598362     -5.625194      2.086618
  H      -2.338324     -6.117003      0.543440
  C      -3.571964     -2.105654      2.447119
  C      -2.479370     -1.224212      2.317909
  C      -2.654430      0.153863      2.435961
  C      -3.926967      0.659149      2.675264
  F      -4.079388      1.990115      2.843712
  C      -5.045228     -0.181027      2.779634
  C      -6.403230      0.296425      3.059794
  O      -7.324318     -0.418038      3.455814
  C      -6.823971      1.727528      2.693823
  O      -6.843133      2.093327      1.544732
  C      -7.355550      2.570878      3.880813
  O      -7.156976      2.285474      5.025082
  Cl     -8.213620      4.023692      3.358768
  C      -4.841090     -1.561143      2.639077
  C      -7.274311     -5.184405      3.937594
  C      -8.260778     -6.184770      4.169890
  C      -9.408853     -5.959379      4.933140
  C      -9.634718     -4.714089      5.481129
  F     -10.701790     -4.455464      6.240792
  C      -8.699276     -3.676236      5.221378
  C      -8.873503     -2.423130      5.763946
  O      -9.003166     -1.387555      6.216082
  C      -5.503120      0.290358      6.921339
  O      -4.844756     -2.684679      5.890398
  C      -5.944066      0.292956      8.362947
  O      -7.081624      0.328780      8.725162
  Cl     -4.581791      0.244693      9.543018
  C      -7.541350     -3.903822      4.439357
  C      -3.370841     -5.911858      6.352681
  C      -2.264120     -5.804849      7.218613
  C      -2.451332     -5.539888      8.574966
  C      -3.739866     -5.376450      9.074266
  F      -3.889998     -5.063173     10.376547
  C      -4.869745     -5.554806      8.257833
  C      -6.271808     -5.390197      8.664019
  O      -7.228935     -5.800233      8.007871
  C      -6.714612     -4.648403      9.930364
  O      -6.699651     -5.123123     11.038231
  C      -7.372913     -3.282471      9.583176
  O      -7.351505     -2.815366      8.478420
  Cl     -8.090421     -2.482622     10.972957
  C      -4.650750     -5.855165      6.905650
  H      -1.474997     -1.622458      2.163794
  H      -1.809568      0.840692      2.374953
  H      -5.709905     -2.217127      2.672431
  H      -8.111516     -7.185269      3.765864
  H     -10.125267     -6.759697      5.118207
  H      -6.869885     -3.070423      4.255187
  H      -1.249855     -5.874045      6.821712
  H      -1.603887     -5.422618      9.250738
  H      -5.521761     -5.995178      6.265686
  N      -4.661075     -3.493977      5.028740
  N      -4.336468      0.506971      6.471052
  H      -6.337828      0.115969      6.231246
  H      -3.669051      0.669564      7.244318
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439131073301
  N      -3.429393     -3.507286      2.426406
  C      -2.859701     -4.108655      1.210551
  C      -2.520055     -5.568625      1.473523
  N      -3.587206     -6.227736      2.278060
  C      -4.810292     -6.547419      1.491246
  C      -6.025803     -6.632647      2.408286
  N      -6.091138     -5.427347      3.251200
  Mo     -4.269061     -4.701362      3.764879
  N      -3.286065     -5.964789      4.942757
  C      -2.388201     -6.940588      4.314701
  C      -3.056389     -7.406177      3.024184
  H      -2.234558     -7.808159      4.975999
  H      -1.392430     -6.507276      4.114001
  H      -3.909229     -8.047055      3.283162
  H      -2.370629     -7.986238      2.385073
  H      -6.930192     -6.720154      1.782101
  H      -5.972862     -7.547644      3.027540
  H      -4.959108     -5.733011      0.768695
  H      -4.679337     -7.486371      0.927749
  H      -1.940672     -3.583811      0.900621
  H      -3.576040     -4.004014      0.374401
  H      -1.600854     -5.621355      2.073443
  H      -2.343942     -6.116280      0.532453
  C      -3.568274     -2.099477      2.434717
  C      -2.473007     -1.220236      2.313732
  C      -2.645416      0.157966      2.436024
  C      -3.917674      0.665569      2.672027
  F      -4.067916      1.996345      2.844893
  C      -5.038109     -0.172459      2.768142
  C      -6.396381      0.305051      3.046232
  O      -7.317136     -0.413126      3.435866
  C      -6.814575      1.736641      2.689644
  O      -6.835174      2.108881      1.542165
  C      -7.340241      2.580170      3.875316
  O      -7.131487      2.287433      5.017219
  Cl     -8.201137      4.033504      3.369699
  C      -4.836429     -1.552213      2.622034
  C      -7.268661     -5.191658      3.942570
  C      -8.225028     -6.208359      4.224801
  C      -9.351588     -5.993162      5.022221
  C      -9.586140     -4.742473      5.553381
  F     -10.628796     -4.493914      6.348908
  C      -8.687721     -3.687442      5.235134
  C      -8.869889     -2.427276      5.758326
  O      -9.004492     -1.384651      6.193094
  C      -5.470850      0.295186      6.931935
  O      -4.869711     -2.660887      5.857547
  C      -5.917213      0.277384      8.369753
  O      -7.056399      0.328516      8.724787
  Cl     -4.559528      0.185011      9.555432
  C      -7.552192     -3.904263      4.416834
  C      -3.389759     -5.899830      6.344895
  C      -2.289275     -5.790426      7.218572
  C      -2.486768     -5.528076      8.574134
  C      -3.779420     -5.369214      9.064858
  F      -3.939732     -5.057332     10.366431
  C      -4.903280     -5.548646      8.240129
  C      -6.308273     -5.385934      8.635915
  O      -7.259876     -5.780961      7.965830
  C      -6.762353     -4.665618      9.910262
  O      -6.759141     -5.160325     11.009040
  C      -7.415513     -3.292584      9.578981
  O      -7.380384     -2.807871      8.482856
  Cl     -8.148227     -2.514287     10.973835
  C      -4.673638     -5.846809      6.889136
  H      -1.469067     -1.620407      2.162629
  H      -1.798960      0.843112      2.381097
  H      -5.706915     -2.206336      2.648171
  H      -8.065627     -7.213168      3.835744
  H     -10.042537     -6.805491      5.249074
  H      -6.911154     -3.058906      4.185071
  H      -1.272000     -5.856361      6.828693
  H      -1.644181     -5.409170      9.255878
  H      -5.540206     -5.988508      6.242940
  N      -4.679210     -3.478161      5.004151
  N      -4.299548      0.506591      6.491656
  H      -6.302701      0.139538      6.233005
  H      -3.633153      0.649771      7.269599
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439149218539
  N      -3.425425     -3.504708      2.425302
  C      -2.854937     -4.105676      1.210391
  C      -2.516060     -5.566421      1.472552
  N      -3.583241     -6.226552      2.276460
  C      -4.806971     -6.545901      1.489798
  C      -6.021736     -6.632160      2.408280
  N      -6.086375     -5.426648      3.251298
  Mo     -4.265293     -4.700363      3.763850
  N      -3.287793     -5.967593      4.942410
  C      -2.387323     -6.941682      4.314339
  C      -3.052168     -7.405958      3.021333
  H      -2.234334     -7.810478      4.974120
  H      -1.391224     -6.507147      4.116727
  H      -3.904662     -8.048918      3.276997
  H      -2.363896     -7.983792      2.382440
  H      -6.926662     -6.720386      1.783184
  H      -5.966914     -7.547041      3.027470
  H      -4.956699     -5.730348      0.768342
  H      -4.676489     -7.484665      0.925106
  H      -1.935823     -3.580937      0.901708
  H      -3.570230     -4.000544      0.373816
  H      -1.596739     -5.619827      2.072778
  H      -2.340109     -6.113391      0.530931
  C      -3.568587     -2.098050      2.431216
  C      -2.477111     -1.215629      2.308669
  C      -2.654343      0.161199      2.427704
  C      -3.927145      0.664772      2.664742
  F      -4.082392      1.994446      2.835656
  C      -5.043218     -0.176286      2.764357
  C      -6.401276      0.298757      3.044056
  O      -7.321777     -0.422507      3.428849
  C      -6.820490      1.733364      2.693427
  O      -6.847532      2.108674      1.546453
  C      -7.336723      2.572312      3.886049
  O      -7.123585      2.274391      5.025456
  Cl     -8.193953      4.027864      3.391633
  C      -4.837510     -1.554975      2.618722
  C      -7.261337     -5.186832      3.946656
  C      -8.213331     -6.202855      4.241499
  C      -9.334137     -5.984959      5.044766
  C      -9.567555     -4.731619      5.569428
  F     -10.602942     -4.481470      6.372829
  C      -8.675607     -3.676369      5.237354
  C      -8.865488     -2.416050      5.756130
  O      -9.006938     -1.368596      6.176574
  C      -5.471977      0.286560      6.925331
  O      -4.875983     -2.661568      5.856948
  C      -5.916900      0.262902      8.369256
  O      -7.053417      0.324856      8.727187
  Cl     -4.556820      0.151615      9.550933
  C      -7.543818     -3.896129      4.414015
  C      -3.395708     -5.904612      6.344480
  C      -2.297248     -5.796422      7.221433
  C      -2.497892     -5.532472      8.576683
  C      -3.791716     -5.370848      9.063906
  F      -3.955279     -5.057100     10.365178
  C      -4.914193     -5.549743      8.236551
  C      -6.319643     -5.382650      8.630649
  O      -7.272269     -5.773758      7.958046
  C      -6.773279     -4.663134      9.904801
  O      -6.775659     -5.161004     11.002500
  C      -7.421257     -3.286541      9.574759
  O      -7.383992     -2.800155      8.478071
  Cl     -8.153961     -2.507899     10.969979
  C      -4.681549     -5.849856      6.885611
  H      -1.472530     -1.612098      2.157102
  H      -1.811435      0.848273      2.369464
  H      -5.705287     -2.211485      2.646558
  H      -8.053282     -7.209888      3.859007
  H     -10.020696     -6.797047      5.283005
  H      -6.906402     -3.052105      4.170727
  H      -1.278839     -5.863517      6.834250
  H      -1.656782     -5.413929      9.260689
  H      -5.547021     -5.990261      6.236829
  N      -4.677836     -3.477128      5.002005
  N      -4.297208      0.495360      6.486284
  H      -6.300647      0.138438      6.224738
  H      -3.630613      0.631555      7.267217
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439221923588
  N      -3.429223     -3.505856      2.428241
  C      -2.862870     -4.105807      1.210647
  C      -2.519690     -5.564950      1.471972
  N      -3.584158     -6.227218      2.277509
  C      -4.807445     -6.548751      1.491204
  C      -6.023417     -6.635726      2.408649
  N      -6.088651     -5.431624      3.254138
  Mo     -4.268280     -4.702667      3.766506
  N      -3.285652     -5.966799      4.944493
  C      -2.383767     -6.938696      4.314608
  C      -3.049636     -7.404926      3.022461
  H      -2.227783     -7.806863      4.974526
  H      -1.388971     -6.501906      4.114986
  H      -3.900581     -8.049384      3.279716
  H      -2.360926     -7.981640      2.382867
  H      -6.927265     -6.722262      1.781749
  H      -5.970203     -7.551437      3.026678
  H      -4.957449     -5.734302      0.768927
  H      -4.675705     -7.487566      0.927332
  H      -1.945718     -3.579642      0.897655
  H      -3.581711     -4.002246      0.376677
  H      -1.599251     -5.615972      2.070222
  H      -2.344133     -6.111371      0.530115
  C      -3.569401     -2.098507      2.435410
  C      -2.474685     -1.219635      2.312180
  C      -2.647183      0.158449      2.433334
  C      -3.918770      0.666377      2.671216
  F      -4.069777      1.997181      2.842497
  C      -5.038250     -0.171456      2.770982
  C      -6.396616      0.308992      3.048045
  O      -7.318804     -0.407892      3.437174
  C      -6.813021      1.743032      2.688990
  O      -6.834996      2.112436      1.540184
  C      -7.338113      2.585303      3.876453
  O      -7.135165      2.290719      5.019197
  Cl     -8.191707      4.041610      3.369720
  C      -4.837063     -1.551545      2.625617
  C      -7.265396     -5.189898      3.947291
  C      -8.222595     -6.203453      4.235950
  C      -9.345622     -5.983680      5.035305
  C      -9.576040     -4.730096      5.563189
  F     -10.613161     -4.478073      6.363704
  C      -8.678806     -3.676943      5.237747
  C      -8.869242     -2.416180      5.757879
  O      -9.015742     -1.369303      6.180277
  C      -5.480936      0.285466      6.921423
  O      -4.877475     -2.665638      5.861258
  C      -5.924580      0.266106      8.362306
  O      -7.061537      0.322047      8.721209
  Cl     -4.563797      0.166568      9.546070
  C      -7.544192     -3.898684      4.418176
  C      -3.391086     -5.904632      6.346456
  C      -2.292278     -5.793660      7.221268
  C      -2.491887     -5.533137      8.576491
  C      -3.784651     -5.376854      9.065199
  F      -3.948053     -5.067011     10.366343
  C      -4.906778     -5.557128      8.239770
  C      -6.311061     -5.392920      8.636503
  O      -7.263704     -5.791929      7.970111
  C      -6.762044     -4.664943      9.907617
  O      -6.759427     -5.155988     11.008469
  C      -7.415794     -3.293102      9.573212
  O      -7.390716     -2.814483      8.472473
  Cl     -8.137256     -2.507177     10.967575
  C      -4.675310     -5.854330      6.889089
  H      -1.471312     -1.619925      2.158679
  H      -1.801667      0.842977      2.374929
  H      -5.707356     -2.205810      2.654392
  H      -8.064352     -7.211313      3.852953
  H     -10.036073     -6.794586      5.268863
  H      -6.901765     -3.057051      4.179407
  H      -1.274888     -5.856540      6.832693
  H      -1.650970     -5.413342      9.259145
  H      -5.539907     -5.995458      6.241328
  N      -4.680615     -3.480319      5.005232
  N      -4.308750      0.493564      6.480479
  H      -6.311416      0.132891      6.223428
  H      -3.640947      0.633167      7.259281
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439281474170
  N      -3.434110     -3.505881      2.425368
  C      -2.871539     -4.106003      1.206602
  C      -2.524153     -5.563927      1.468490
  N      -3.586288     -6.228588      2.275181
  C      -4.807513     -6.556669      1.488353
  C      -6.025524     -6.643931      2.403256
  N      -6.093586     -5.439063      3.247450
  Mo     -4.276717     -4.703595      3.762549
  N      -3.289971     -5.961498      4.943530
  C      -2.384547     -6.931186      4.314666
  C      -3.048041     -7.402478      3.023339
  H      -2.225085     -7.797479      4.976068
  H      -1.391821     -6.490536      4.114195
  H      -3.896906     -8.049274      3.281463
  H      -2.356662     -7.978382      2.386085
  H      -6.927803     -6.731788      1.774483
  H      -5.972487     -7.558554      3.022730
  H      -4.958140     -5.745904      0.762233
  H      -4.671962     -7.497262      0.928689
  H      -1.956719     -3.578716      0.889118
  H      -3.593483     -4.004927      0.375149
  H      -1.603184     -5.611627      2.066219
  H      -2.347729     -6.110610      0.526956
  C      -3.570150     -2.097456      2.434222
  C      -2.471467     -1.222227      2.315438
  C      -2.638333      0.156331      2.442885
  C      -3.909013      0.667973      2.680375
  F      -4.054806      1.998727      2.859031
  C      -5.032874     -0.166227      2.773440
  C      -6.389766      0.317897      3.050864
  O      -7.314001     -0.395151      3.441716
  C      -6.800899      1.751980      2.690818
  O      -6.814107      2.119672      1.541876
  C      -7.331417      2.596182      3.874536
  O      -7.138839      2.301461      5.018192
  Cl     -8.175560      4.057722      3.361330
  C      -4.836656     -1.546529      2.623944
  C      -7.270748     -5.198396      3.941327
  C      -8.224738     -6.213909      4.234934
  C      -9.343901     -5.996631      5.040995
  C      -9.572189     -4.743532      5.571956
  F     -10.605680     -4.492320      6.379070
  C      -8.680688     -3.688328      5.238335
  C      -8.873403     -2.425858      5.755030
  O      -9.024429     -1.378325      6.174155
  C      -5.480798      0.282164      6.924637
  O      -4.891498     -2.665797      5.852526
  C      -5.927410      0.257674      8.361516
  O      -7.066465      0.307209      8.718221
  Cl     -4.569266      0.157580      9.548250
  C      -7.551185     -3.906583      4.409708
  C      -3.392412     -5.897835      6.345942
  C      -2.290692     -5.787325      7.217756
  C      -2.487258     -5.527299      8.573966
  C      -3.779578     -5.370419      9.066075
  F      -3.939367     -5.062626     10.368914
  C      -4.904488     -5.549508      8.242828
  C      -6.308307     -5.387439      8.642280
  O      -7.261598     -5.793865      7.979258
  C      -6.759996     -4.655320      9.909618
  O      -6.754197     -5.143251     11.011113
  C      -7.422802     -3.287107      9.571095
  O      -7.411334     -2.813782      8.468938
  Cl     -8.135519     -2.497558     10.970420
  C      -4.676256     -5.845799      6.890839
  H      -1.468932     -1.626272      2.162473
  H      -1.788729      0.838005      2.390689
  H      -5.709270     -2.197817      2.649181
  H      -8.066925     -7.221303      3.850743
  H     -10.032194     -6.808142      5.277813
  H      -6.913478     -3.062304      4.162481
  H      -1.273893     -5.850440      6.826396
  H      -1.644081     -5.408705      9.255088
  H      -5.542941     -5.984474      6.244201
  N      -4.693485     -3.480157      4.998353
  N      -4.308959      0.490492      6.486991
  H      -6.311780      0.133449      6.225177
  H      -3.642489      0.626026      7.265920
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439334211616
  N      -3.437490     -3.503076      2.419917
  C      -2.880577     -4.105212      1.198871
  C      -2.528511     -5.561881      1.461935
  N      -3.586744     -6.228306      2.272309
  C      -4.807701     -6.564576      1.487853
  C      -6.025542     -6.651944      2.403664
  N      -6.095653     -5.443771      3.242456
  Mo     -4.282545     -4.701175      3.756818
  N      -3.294505     -5.954056      4.942215
  C      -2.382830     -6.919582      4.315171
  C      -3.042686     -7.397307      3.024053
  H      -2.218632     -7.783642      4.978204
  H      -1.392703     -6.473209      4.114381
  H      -3.888272     -8.048292      3.282701
  H      -2.347147     -7.970887      2.389070
  H      -6.928105     -6.744671      1.776076
  H      -5.968816     -7.563464      3.027137
  H      -4.961458     -5.758178      0.757724
  H      -4.668845     -7.507319      0.932764
  H      -1.967891     -3.577377      0.874623
  H      -3.607456     -4.007382      0.370822
  H      -1.605898     -5.605668      2.057506
  H      -2.352637     -6.109659      0.521039
  C      -3.571187     -2.093959      2.428723
  C      -2.470328     -1.221239      2.312520
  C      -2.633544      0.157255      2.443277
  C      -3.903029      0.671346      2.681540
  F      -4.045594      2.001769      2.864552
  C      -5.029222     -0.160063      2.771206
  C      -6.384336      0.327896      3.049899
  O      -7.311399     -0.381454      3.440161
  C      -6.789409      1.764499      2.691197
  O      -6.798959      2.133256      1.542377
  C      -7.319186      2.607451      3.876289
  O      -7.133975      2.308788      5.020360
  Cl     -8.153246      4.076452      3.361063
  C      -4.836511     -1.540465      2.618419
  C      -7.269271     -5.203421      3.943049
  C      -8.211700     -6.222776      4.258045
  C      -9.319231     -6.007238      5.079986
  C      -9.546146     -4.751455      5.604729
  F     -10.565827     -4.500779      6.428831
  C      -8.670720     -3.692066      5.244648
  C      -8.871126     -2.426171      5.748738
  O      -9.031637     -1.374297      6.153221
  C      -5.474651      0.276006      6.926071
  O      -4.910238     -2.661317      5.841521
  C      -5.925871      0.240079      8.361541
  O      -7.065847      0.292991      8.714969
  Cl     -4.570368      0.120674      9.551360
  C      -7.553424     -3.908380      4.399368
  C      -3.399385     -5.890954      6.344341
  C      -2.299903     -5.777821      7.218234
  C      -2.500102     -5.519715      8.574018
  C      -3.793601     -5.367592      9.063379
  F      -3.957152     -5.062620     10.366111
  C      -4.915992     -5.549014      8.237815
  C      -6.320628     -5.392266      8.634205
  O      -7.270900     -5.804704      7.970182
  C      -6.777222     -4.658166      9.898824
  O      -6.773675     -5.145578     11.000820
  C      -7.440649     -3.291614      9.558826
  O      -7.437541     -2.823832      8.454223
  Cl     -8.142104     -2.495625     10.959048
  C      -4.684119     -5.842582      6.886435
  H      -1.468858     -1.627715      2.159412
  H      -1.781983      0.836574      2.393811
  H      -5.710452     -2.189693      2.641814
  H      -8.052435     -7.231605      3.879159
  H      -9.997628     -6.821165      5.335197
  H      -6.928291     -3.060946      4.128934
  H      -1.282437     -5.837299      6.828900
  H      -1.659024     -5.399307      9.256962
  H      -5.548364     -5.982539      6.237833
  N      -4.705269     -3.476111      4.989005
  N      -4.299900      0.481976      6.494531
  H      -6.303771      0.137585      6.222551
  H      -3.635208      0.606230      7.276510
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439389254149
  N      -3.443861     -3.501661      2.416387
  C      -2.889775     -4.104118      1.194692
  C      -2.531785     -5.559133      1.458636
  N      -3.586653     -6.228723      2.270645
  C      -4.806179     -6.572890      1.486801
  C      -6.024951     -6.661437      2.402219
  N      -6.097472     -5.451551      3.237646
  Mo     -4.289421     -4.701194      3.754122
  N      -3.299414     -5.949313      4.942328
  C      -2.381290     -6.910141      4.316227
  C      -3.037447     -7.393669      3.025157
  H      -2.211893     -7.772214      4.980417
  H      -1.394026     -6.457494      4.115172
  H      -3.880068     -8.048788      3.283551
  H      -2.337569     -7.964633      2.392373
  H      -6.926693     -6.756552      1.773861
  H      -5.966721     -7.571428      3.027786
  H      -4.962623     -5.770107      0.752875
  H      -4.663057     -7.517573      0.935653
  H      -1.980603     -3.573839      0.865882
  H      -3.619715     -4.010339      0.369413
  H      -1.608452     -5.598203      2.053593
  H      -2.354488     -6.107307      0.518274
  C      -3.575462     -2.092074      2.424458
  C      -2.472063     -1.222506      2.309221
  C      -2.630519      0.156033      2.443355
  C      -3.898213      0.673274      2.684482
  F      -4.036321      2.003530      2.872125
  C      -5.027082     -0.154739      2.772191
  C      -6.379372      0.338654      3.052982
  O      -7.308455     -0.367869      3.443661
  C      -6.777250      1.777847      2.695709
  O      -6.782916      2.147048      1.546870
  C      -7.307230      2.623268      3.879187
  O      -7.129336      2.321686      5.023548
  Cl     -8.128701      4.097916      3.365208
  C      -4.839091     -1.535377      2.615842
  C      -7.268975     -5.208378      3.941000
  C      -8.206936     -6.227716      4.268164
  C      -9.306705     -6.010535      5.100273
  C      -9.528746     -4.751637      5.621537
  F     -10.537910     -4.499138      6.458172
  C      -8.660935     -3.691301      5.245171
  C      -8.869408     -2.421489      5.737060
  O      -9.040749     -1.364964      6.123989
  C      -5.479914      0.267852      6.922239
  O      -4.934486     -2.664429      5.836486
  C      -5.936712      0.221238      8.357992
  O      -7.076547      0.272426      8.709138
  Cl     -4.584894      0.089032      9.550867
  C      -7.551974     -3.910005      4.389636
  C      -3.403552     -5.886091      6.344658
  C      -2.302858     -5.772951      7.217357
  C      -2.501415     -5.516605      8.573918
  C      -3.794588     -5.366897      9.065269
  F      -3.956832     -5.065596     10.369266
  C      -4.917990     -5.549463      8.240944
  C      -6.322818     -5.399423      8.640216
  O      -7.271847     -5.825646      7.983176
  C      -6.779908     -4.654074      9.898159
  O      -6.773318     -5.131356     11.005002
  C      -7.450320     -3.293069      9.547772
  O      -7.467257     -2.841025      8.436328
  Cl     -8.130802     -2.478628     10.948062
  C      -4.687833     -5.840481      6.888526
  H      -1.472138     -1.632257      2.154630
  H      -1.776728      0.832245      2.395054
  H      -5.714921     -2.182176      2.638834
  H      -8.048956     -7.238210      3.891397
  H      -9.980575     -6.825091      5.367596
  H      -6.932695     -3.063000      4.103743
  H      -1.285840     -5.831032      6.826275
  H      -1.659525     -5.396444      9.256131
  H      -5.552607     -5.981260      6.240740
  N      -4.720023     -3.476668      4.983337
  N      -4.302178      0.471902      6.496921
  H      -6.306066      0.138767      6.215048
  H      -3.640571      0.585840      7.283412
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439432409426
  N      -3.448666     -3.499883      2.413099
  C      -2.894498     -4.103027      1.191905
  C      -2.533956     -5.557541      1.456995
  N      -3.587526     -6.227997      2.269913
  C      -4.806162     -6.577170      1.486498
  C      -6.024590     -6.665970      2.402386
  N      -6.099121     -5.453552      3.233399
  Mo     -4.294082     -4.699271      3.751941
  N      -3.302670     -5.944112      4.941837
  C      -2.381073     -6.902842      4.317070
  C      -3.035854     -7.390460      3.026742
  H      -2.208012     -7.763188      4.982669
  H      -1.395723     -6.446560      4.114981
  H      -3.876931     -8.047165      3.285931
  H      -2.334239     -7.960834      2.395328
  H      -6.926457     -6.764485      1.774659
  H      -5.964148     -7.574208      3.030462
  H      -4.964720     -5.776810      0.750036
  H      -4.660359     -7.523264      0.938019
  H      -1.987094     -3.571095      0.861851
  H      -3.625550     -4.011535      0.367482
  H      -1.610454     -5.594255      2.052176
  H      -2.355634     -6.106480      0.517095
  C      -3.578853     -2.090303      2.420588
  C      -2.474377     -1.222308      2.307058
  C      -2.630790      0.155805      2.440902
  C      -3.897721      0.674301      2.681633
  F      -4.033879      2.004093      2.870303
  C      -5.027409     -0.151688      2.768399
  C      -6.377930      0.345529      3.051076
  O      -7.308749     -0.358895      3.440693
  C      -6.770710      1.786800      2.695237
  O      -6.773347      2.158584      1.547252
  C      -7.296675      2.632409      3.879737
  O      -7.122164      2.327843      5.023877
  Cl     -8.106997      4.112807      3.365444
  C      -4.841433     -1.532263      2.610732
  C      -7.268176     -5.211590      3.940279
  C      -8.200716     -6.231751      4.277788
  C      -9.293845     -6.013554      5.118451
  C      -9.513183     -4.753870      5.636944
  F     -10.515191     -4.500279      6.482013
  C      -8.652647     -3.692509      5.247697
  C      -8.865058     -2.419678      5.727963
  O      -9.040253     -1.360073      6.104090
  C      -5.476852      0.264365      6.924602
  O      -4.950249     -2.664538      5.833268
  C      -5.939679      0.208977      8.358548
  O      -7.080976      0.259767      8.704701
  Cl     -4.592602      0.065082      9.555849
  C      -7.552568     -3.912053      4.382427
  C      -3.407374     -5.880367      6.344093
  C      -2.306606     -5.767489      7.217006
  C      -2.504430     -5.512625      8.573883
  C      -3.797498     -5.365153      9.066243
  F      -3.959394     -5.066258     10.370717
  C      -4.920889     -5.549024      8.242158
  C      -6.326706     -5.407239      8.643177
  O      -7.273386     -5.844080      7.990516
  C      -6.785834     -4.656991      9.897208
  O      -6.777266     -5.126996     11.007129
  C      -7.461613     -3.300674      9.539295
  O      -7.489551     -2.860690      8.423240
  Cl     -8.129666     -2.471551     10.936758
  C      -4.691350     -5.837578      6.889097
  H      -1.475474     -1.633590      2.153107
  H      -1.776469      0.830384      2.393022
  H      -5.717673     -2.177905      2.632299
  H      -8.044511     -7.241814      3.900907
  H      -9.963814     -6.827346      5.394153
  H      -6.940673     -3.064120      4.084444
  H      -1.289818     -5.824927      6.825304
  H      -1.662301     -5.392649      9.255831
  H      -5.556663     -5.980418      6.242000
  N      -4.730077     -3.475695      4.980085
  N      -4.296495      0.467056      6.505255
  H      -6.300855      0.142711      6.213349
  H      -3.638284      0.572374      7.295746
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439483065097
  N      -3.455836     -3.498768      2.408046
  C      -2.900467     -4.103635      1.187419
  C      -2.536906     -5.556339      1.455551
  N      -3.589315     -6.226048      2.269914
  C      -4.806310     -6.580808      1.487141
  C      -6.023468     -6.669612      2.403884
  N      -6.100737     -5.453120      3.227571
  Mo     -4.299108     -4.695761      3.749548
  N      -3.305754     -5.936784      4.940779
  C      -2.381542     -6.893733      4.318029
  C      -3.035815     -7.385827      3.029583
  H      -2.204521     -7.751639      4.985739
  H      -1.398297     -6.434142      4.113658
  H      -3.875634     -8.043002      3.290989
  H      -2.333726     -7.956570      2.399279
  H      -6.925915     -6.773844      1.777755
  H      -5.959810     -7.574791      3.036038
  H      -4.967216     -5.783489      0.748178
  H      -4.657447     -7.528031      0.941937
  H      -1.994444     -3.569541      0.855447
  H      -3.633186     -4.015994      0.363483
  H      -1.613402     -5.590039      2.050649
  H      -2.357471     -6.107123      0.517041
  C      -3.582922     -2.089019      2.414768
  C      -2.475850     -1.223744      2.302068
  C      -2.628367      0.154962      2.436001
  C      -3.894198      0.676599      2.676585
  F      -4.025889      2.006992      2.866102
  C      -5.026381     -0.146433      2.762154
  C      -6.375473      0.353562      3.045956
  O      -7.308261     -0.348953      3.434540
  C      -6.764035      1.796580      2.693794
  O      -6.765238      2.173582      1.547185
  C      -7.287642      2.642486      3.880821
  O      -7.112386      2.334978      5.024014
  Cl     -8.092960      4.126528      3.371869
  C      -4.844110     -1.527480      2.604021
  C      -7.266396     -5.214396      3.939194
  C      -8.191544     -6.236416      4.289850
  C      -9.276740     -6.016482      5.141250
  C      -9.495455     -4.754484      5.654374
  F     -10.488466     -4.500152      6.510184
  C      -8.643247     -3.691396      5.249824
  C      -8.858177     -2.414384      5.715915
  O      -9.033754     -1.350742      6.080223
  C      -5.470118      0.259148      6.927643
  O      -4.967738     -2.667665      5.833089
  C      -5.941714      0.191851      8.360320
  O      -7.084869      0.244358      8.698917
  Cl     -4.602585      0.029819      9.562684
  C      -7.553906     -3.913096      4.372730
  C      -3.411631     -5.871119      6.342830
  C      -2.311210     -5.758039      7.216057
  C      -2.508510     -5.504509      8.573040
  C      -3.801477     -5.360012      9.066654
  F      -3.963089     -5.063484     10.371452
  C      -4.924395     -5.546720      8.242926
  C      -6.331673     -5.418184      8.646209
  O      -7.274153     -5.871111      7.999542
  C      -6.794814     -4.662672      9.895777
  O      -6.782889     -5.124339     11.009604
  C      -7.480176     -3.312626      9.528599
  O      -7.522524     -2.886424      8.407483
  Cl     -8.136389     -2.469248     10.923394
  C      -4.695296     -5.832456      6.889084
  H      -1.478072     -1.638229      2.149043
  H      -1.772057      0.827517      2.388840
  H      -5.722268     -2.171201      2.625008
  H      -8.035939     -7.247750      3.914442
  H      -9.940388     -6.831675      5.429206
  H      -6.950492     -3.064230      4.061239
  H      -1.294510     -5.814618      6.823848
  H      -1.666258     -5.384283      9.254597
  H      -5.560879     -5.979659      6.243436
  N      -4.741652     -3.475487      4.978975
  N      -4.285769      0.458931      6.516335
  H      -6.291627      0.148780      6.211700
  H      -3.632333      0.551534      7.312994
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439521467056
  N      -3.461804     -3.499301      2.407978
  C      -2.901244     -4.103175      1.190114
  C      -2.537523     -5.555705      1.459457
  N      -3.591718     -6.225085      2.271754
  C      -4.806554     -6.580184      1.485954
  C      -6.024257     -6.669430      2.400933
  N      -6.103398     -5.452224      3.223662
  Mo     -4.302922     -4.695249      3.751029
  N      -3.306421     -5.933975      4.941315
  C      -2.383408     -6.892133      4.318846
  C      -3.039646     -7.385124      3.032065
  H      -2.205299     -7.749206      4.987443
  H      -1.400381     -6.432893      4.112547
  H      -3.880357     -8.040298      3.295455
  H      -2.339571     -7.958027      2.401444
  H      -6.926051     -6.774754      1.773972
  H      -5.961291     -7.574477      3.033545
  H      -4.966751     -5.782263      0.747063
  H      -4.656190     -7.527352      0.940400
  H      -1.995792     -3.566995      0.862355
  H      -3.631041     -4.016205      0.364131
  H      -1.615126     -5.589237      2.056463
  H      -2.356273     -6.106755      0.521196
  C      -3.585889     -2.089964      2.415642
  C      -2.476856     -1.227057      2.304848
  C      -2.626922      0.151930      2.436773
  C      -3.892132      0.676214      2.674500
  F      -4.021472      2.007059      2.861234
  C      -5.025597     -0.144378      2.760113
  C      -6.374677      0.358450      3.042584
  O      -7.307869     -0.343410      3.430590
  C      -6.761957      1.801320      2.688935
  O      -6.761861      2.179180      1.542926
  C      -7.284009      2.648685      3.875422
  O      -7.110794      2.340785      5.018915
  Cl     -8.084312      4.134317      3.363408
  C      -4.845807     -1.525880      2.603450
  C      -7.269775     -5.215334      3.934052
  C      -8.198399     -6.235241      4.281021
  C      -9.283818     -6.012589      5.131581
  C      -9.500730     -4.751599      5.646296
  F     -10.494208     -4.496513      6.501042
  C      -8.644482     -3.689949      5.245434
  C      -8.857277     -2.411467      5.708097
  O      -9.029625     -1.346911      6.071774
  C      -5.473298      0.257927      6.927759
  O      -4.977100     -2.674049      5.840060
  C      -5.948932      0.186947      8.358028
  O      -7.094006      0.235100      8.692277
  Cl     -4.615961      0.024224      9.565738
  C      -7.555985     -3.914163      4.368273
  C      -3.409423     -5.866634      6.343581
  C      -2.306277     -5.753124      7.213298
  C      -2.498548     -5.500737      8.570989
  C      -3.789786     -5.358347      9.069962
  F      -3.946806     -5.063189     10.375535
  C      -4.915207     -5.546997      8.250366
  C      -6.321997     -5.427206      8.661114
  O      -7.262932     -5.893760      8.023619
  C      -6.784175     -4.665301      9.907813
  O      -6.765070     -5.117253     11.025145
  C      -7.480378     -3.322369      9.533338
  O      -7.535369     -2.908070      8.408411
  Cl     -8.128194     -2.468064     10.925008
  C      -4.691091     -5.831135      6.895095
  H      -1.479934     -1.643779      2.153695
  H      -1.769730      0.823057      2.389585
  H      -5.724907     -2.167964      2.623920
  H      -8.045783     -7.246415      3.904589
  H      -9.949917     -6.826610      5.417398
  H      -6.949638     -3.067015      4.060419
  H      -1.290901     -5.808869      6.817307
  H      -1.653639     -5.380437      9.249300
  H      -5.559493     -5.980911      6.253283
  N      -4.748484     -3.478891      4.983438
  N      -4.288141      0.456681      6.519925
  H      -6.294593      0.150880      6.210178
  H      -3.638041      0.545525      7.319840
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439558858849
  N      -3.465501     -3.498558      2.405407
  C      -2.902128     -4.102865      1.189009
  C      -2.538884     -5.555022      1.459988
  N      -3.593972     -6.223227      2.272135
  C      -4.807484     -6.579785      1.485199
  C      -6.024454     -6.669601      2.400097
  N      -6.105118     -5.450158      3.219553
  Mo     -4.305523     -4.692725      3.749183
  N      -3.307465     -5.929394      4.940005
  C      -2.385043     -6.888313      4.318793
  C      -3.042113     -7.382625      3.033392
  H      -2.206663     -7.744610      4.988243
  H      -1.401992     -6.429531      4.111501
  H      -3.882979     -8.036782      3.298687
  H      -2.343455     -7.956919      2.402625
  H      -6.926855     -6.779068      1.774763
  H      -5.959057     -7.572665      3.035210
  H      -4.967992     -5.781915      0.746583
  H      -4.655960     -7.526660      0.939811
  H      -1.996093     -3.566255      0.863263
  H      -3.630318     -4.016340      0.361534
  H      -1.616747     -5.588598      2.057135
  H      -2.357657     -6.106945      0.522295
  C      -3.586540     -2.089428      2.414238
  C      -2.475550     -1.228604      2.305334
  C      -2.623483      0.150985      2.435980
  C      -3.888193      0.678262      2.670488
  F      -4.015553      2.009897      2.854309
  C      -5.023160     -0.140332      2.755452
  C      -6.372930      0.362983      3.035711
  O      -7.307376     -0.339379      3.420544
  C      -6.759818      1.806523      2.685291
  O      -6.762079      2.187378      1.540510
  C      -7.278543      2.651737      3.875315
  O      -7.101883      2.341623      5.017511
  Cl     -8.080187      4.138300      3.369412
  C      -4.845563     -1.522477      2.600557
  C      -7.269775     -5.216667      3.934189
  C      -8.191728     -6.238628      4.292759
  C      -9.271307     -6.015002      5.150642
  C      -9.491304     -4.752317      5.660174
  F     -10.479643     -4.497389      6.521003
  C      -8.642849     -3.688866      5.246498
  C      -8.854736     -2.408291      5.703443
  O      -9.023956     -1.341429      6.062637
  C      -5.467747      0.252443      6.929691
  O      -4.986311     -2.676224      5.841184
  C      -5.947321      0.173129      8.357126
  O      -7.093811      0.224065      8.687490
  Cl     -4.621457     -0.006287      9.568735
  C      -7.560496     -3.913980      4.361076
  C      -3.411176     -5.861129      6.341992
  C      -2.308580     -5.743902      7.211512
  C      -2.501825     -5.491233      8.568789
  C      -3.793396     -5.352059      9.067437
  F      -3.951615     -5.056118     10.372537
  C      -4.917926     -5.544713      8.247956
  C      -6.324936     -5.430501      8.659875
  O      -7.263770     -5.903067      8.023928
  C      -6.789444     -4.668107      9.904482
  O      -6.767605     -5.118268     11.022436
  C      -7.493265     -3.329899      9.527364
  O      -7.554402     -2.919670      8.401165
  Cl     -8.141163     -2.474466     10.918011
  C      -4.692887     -5.829352      6.893033
  H      -1.478957     -1.647222      2.156369
  H      -1.765183      0.821023      2.389611
  H      -5.726058     -2.162854      2.620945
  H      -8.037141     -7.252137      3.922777
  H      -9.931461     -6.830482      5.446110
  H      -6.959541     -3.066347      4.044275
  H      -1.292970     -5.796722      6.815848
  H      -1.657311     -5.368230      9.246977
  H      -5.560897     -5.982234      6.251599
  N      -4.755085     -3.479021      4.983731
  N      -4.280589      0.447875      6.526435
  H      -6.288335      0.154454      6.209889
  H      -3.632952      0.527568      7.329256
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439614042622
  N      -3.473605     -3.498996      2.402454
  C      -2.905482     -4.104411      1.188234
  C      -2.542404     -5.556019      1.461989
  N      -3.598910     -6.223124      2.273524
  C      -4.809472     -6.582339      1.483405
  C      -6.027682     -6.672627      2.395606
  N      -6.110610     -5.451234      3.212324
  Mo     -4.312165     -4.691737      3.746613
  N      -3.309470     -5.922685      4.938982
  C      -2.388613     -6.883894      4.319701
  C      -3.047080     -7.380914      3.036660
  H      -2.210763     -7.738871      4.990892
  H      -1.404953     -6.426855      4.111116
  H      -3.888174     -8.033472      3.305218
  H      -2.350573     -7.957788      2.406017
  H      -6.929515     -6.785881      1.770268
  H      -5.961632     -7.573577      3.033509
  H      -4.968894     -5.784865      0.744530
  H      -4.655319     -7.528988      0.938860
  H      -1.997615     -3.567835      0.865408
  H      -3.631004     -4.018639      0.357692
  H      -1.620746     -5.589055      2.059567
  H      -2.360753     -6.109392      0.525361
  C      -3.588145     -2.089927      2.414775
  C      -2.472773     -1.233995      2.310609
  C      -2.614907      0.146401      2.441520
  C      -3.877788      0.680119      2.670513
  F      -3.999796      2.012818      2.852293
  C      -5.016605     -0.133621      2.752395
  C      -6.366193      0.372321      3.028652
  O      -7.304215     -0.328453      3.408182
  C      -6.749584      1.817323      2.682951
  O      -6.754847      2.201155      1.538857
  C      -7.263058      2.661227      3.876319
  O      -7.085066      2.348247      5.017775
  Cl     -8.062522      4.151736      3.375518
  C      -4.844811     -1.516796      2.599129
  C      -7.275908     -5.219135      3.927323
  C      -8.193766     -6.241698      4.295199
  C      -9.269570     -6.015696      5.157049
  C      -9.492941     -4.751416      5.661117
  F     -10.477181     -4.496243      6.525787
  C      -8.649863     -3.687767      5.236893
  C      -8.858373     -2.406100      5.691705
  O      -9.022490     -1.336910      6.047521
  C      -5.473361      0.243355      6.927132
  O      -5.006508     -2.683260      5.842843
  C      -5.958821      0.150969      8.350585
  O      -7.108222      0.202299      8.673015
  Cl     -4.643000     -0.041415      9.569080
  C      -7.570649     -3.914525      4.346304
  C      -3.408662     -5.851433      6.341364
  C      -2.303175     -5.722656      7.205173
  C      -2.492898     -5.468058      8.562593
  C      -3.783358     -5.338201      9.066335
  F      -3.938377     -5.040676     10.371586
  C      -4.909935     -5.541745      8.252417
  C      -6.315361     -5.438239      8.671949
  O      -7.252447     -5.924150      8.043341
  C      -6.781667     -4.671918      9.913669
  O      -6.749213     -5.116396     11.033636
  C      -7.501967     -3.343055      9.533592
  O      -7.577656     -2.940263      8.405734
  Cl     -8.146670     -2.486317     10.924883
  C      -4.688461     -5.827700      6.897115
  H      -1.477256     -1.656759      2.165563
  H      -1.753364      0.813289      2.399133
  H      -5.728543     -2.152767      2.619584
  H      -8.036854     -7.258470      3.935092
  H      -9.925257     -6.832010      5.460535
  H      -6.970333     -3.068301      4.024265
  H      -1.288753     -5.767372      6.805495
  H      -1.646369     -5.336677      9.236751
  H      -5.557992     -5.986984      6.259660
  N      -4.768076     -3.481890      4.983679
  N      -4.283186      0.436060      6.530729
  H      -6.292512      0.157691      6.204667
  H      -3.640481      0.503838      7.338533
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439729727173
  N      -3.480052     -3.497803      2.401508
  C      -2.909381     -4.103841      1.188251
  C      -2.547546     -5.555654      1.462612
  N      -3.604772     -6.222516      2.274062
  C      -4.813766     -6.584063      1.482131
  C      -6.033431     -6.673897      2.392690
  N      -6.117465     -5.450480      3.206510
  Mo     -4.319329     -4.690161      3.743932
  N      -3.312241     -5.915865      4.937894
  C      -2.392440     -6.879116      4.320056
  C      -3.052266     -7.378849      3.038867
  H      -2.214895     -7.732743      4.993080
  H      -1.408412     -6.423574      4.109997
  H      -3.893201     -8.030515      3.310161
  H      -2.357211     -7.957471      2.408292
  H      -6.934971     -6.789775      1.767500
  H      -5.966979     -7.573026      3.033118
  H      -4.972420     -5.787275      0.742483
  H      -4.657585     -7.530824      0.938665
  H      -2.000054     -3.568226      0.867586
  H      -3.632930     -4.017228      0.355995
  H      -1.625918     -5.589214      2.059962
  H      -2.366247     -6.109431      0.526228
  C      -3.588356     -2.088409      2.417303
  C      -2.469094     -1.236641      2.318775
  C      -2.606603      0.144229      2.450493
  C      -3.868356      0.683056      2.673152
  F      -3.986422      2.016382      2.853338
  C      -5.010725     -0.126514      2.748586
  C      -6.360325      0.382336      3.016584
  O      -7.305079     -0.317245      3.381992
  C      -6.735663      1.831036      2.680316
  O      -6.741943      2.221929      1.538503
  C      -7.237714      2.671265      3.880683
  O      -7.056621      2.350181      5.019325
  Cl     -8.029232      4.170888      3.393424
  C      -4.843498     -1.510254      2.595986
  C      -7.281780     -5.219391      3.924805
  C      -8.189217     -6.244561      4.310573
  C      -9.257493     -6.017822      5.181633
  C      -9.483514     -4.751226      5.679433
  F     -10.458668     -4.496798      6.554081
  C      -8.652015     -3.685641      5.237316
  C      -8.853211     -2.403551      5.695016
  O      -9.010105     -1.333308      6.050348
  C      -5.476610      0.221611      6.915225
  O      -5.033648     -2.688211      5.840468
  C      -5.975000      0.113060      8.332539
  O      -7.127556      0.163370      8.644440
  Cl     -4.671465     -0.095077      9.560476
  C      -7.581747     -3.913118      4.335652
  C      -3.407012     -5.840580      6.340670
  C      -2.299936     -5.692803      7.199322
  C      -2.488375     -5.433163      8.556115
  C      -3.778782     -5.317110      9.063341
  F      -3.933252     -5.014100     10.367465
  C      -4.905579     -5.539421      8.254485
  C      -6.310427     -5.449897      8.678038
  O      -7.243448     -5.951763      8.055348
  C      -6.783251     -4.675475      9.912234
  O      -6.733192     -5.103570     11.037843
  C      -7.520324     -3.359276      9.521420
  O      -7.602382     -2.966574      8.390461
  Cl     -8.173218     -2.499017     10.906949
  C      -4.685072     -5.829751      6.900143
  H      -1.474264     -1.662767      2.178164
  H      -1.742450      0.808111      2.413191
  H      -5.730075     -2.142417      2.612932
  H      -8.029417     -7.263939      3.959183
  H      -9.904508     -6.836041      5.498888
  H      -6.987996     -3.067122      4.002030
  H      -1.286426     -5.725983      6.796356
  H      -1.641266     -5.286896      9.226512
  H      -5.554642     -6.001652      6.266024
  N      -4.783959     -3.483439      4.981630
  N      -4.281398      0.409163      6.531967
  H      -6.292613      0.155117      6.185469
  H      -3.646779      0.456986      7.347818
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.439901283110
  N      -3.486929     -3.497099      2.408136
  C      -2.915722     -4.101010      1.193473
  C      -2.556133     -5.554430      1.463227
  N      -3.613705     -6.223825      2.273000
  C      -4.821394     -6.585994      1.478560
  C      -6.043483     -6.677007      2.386943
  N      -6.128409     -5.453459      3.200640
  Mo     -4.330136     -4.693368      3.742992
  N      -3.316801     -5.914494      4.936647
  C      -2.399025     -6.880040      4.317985
  C      -3.060497     -7.380204      3.037433
  H      -2.222556     -7.733265      4.991852
  H      -1.414262     -6.426741      4.106726
  H      -3.901366     -8.031624      3.309776
  H      -2.366420     -7.959134      2.406038
  H      -6.944129     -6.792862      1.760601
  H      -5.977279     -7.576195      3.027359
  H      -4.979027     -5.788562      0.739347
  H      -4.662829     -7.531897      0.934510
  H      -2.004692     -3.566866      0.875547
  H      -3.637777     -4.010026      0.360506
  H      -1.634328     -5.590876      2.059998
  H      -2.375649     -6.105419      0.525119
  C      -3.587637     -2.086664      2.430190
  C      -2.463547     -1.240329      2.338497
  C      -2.595112      0.140927      2.470953
  C      -3.855436      0.686072      2.685345
  F      -3.968193      2.019791      2.864751
  C      -5.002568     -0.117876      2.752300
  C      -6.351449      0.397926      3.005776
  O      -7.306063     -0.296235      3.356429
  C      -6.711840      1.852677      2.680512
  O      -6.727823      2.248130      1.540348
  C      -7.195116      2.689643      3.889700
  O      -7.008989      2.357112      5.024122
  Cl     -7.972192      4.202951      3.421577
  C      -4.840995     -1.502520      2.601322
  C      -7.292140     -5.223567      3.922210
  C      -8.182440     -6.253832      4.332527
  C      -9.244463     -6.028044      5.211448
  C      -9.478403     -4.757335      5.696302
  F     -10.443878     -4.504285      6.581706
  C      -8.666144     -3.687916      5.228977
  C      -8.857931     -2.406123      5.693601
  O      -9.006717     -1.335799      6.050126
  C      -5.481530      0.202349      6.892685
  O      -5.076694     -2.699374      5.836737
  C      -6.004264      0.072202      8.299510
  O      -7.161280      0.116239      8.594537
  Cl     -4.718315     -0.150945      9.544011
  C      -7.604582     -3.915386      4.317615
  C      -3.401674     -5.832540      6.340409
  C      -2.290708     -5.654946      7.188458
  C      -2.473923     -5.384734      8.544191
  C      -3.762726     -5.286375      9.059282
  F      -3.912821     -4.971127     10.360989
  C      -4.891723     -5.536719      8.261078
  C      -6.295037     -5.458149      8.690350
  O      -7.225286     -5.982827      8.081018
  C      -6.771137     -4.667385      9.912811
  O      -6.709956     -5.073427     11.045809
  C      -7.541091     -3.378226      9.499646
  O      -7.625272     -3.003678      8.362606
  Cl     -8.220531     -2.513777     10.869988
  C      -4.675598     -5.838128      6.908534
  H      -1.469802     -1.670648      2.202289
  H      -1.727555      0.800391      2.439543
  H      -5.731125     -2.129878      2.612382
  H      -8.014213     -7.275990      3.993658
  H      -9.877731     -6.849466      5.547802
  H      -7.023947     -3.068058      3.965077
  H      -1.279891     -5.673202      6.778017
  H      -1.624813     -5.215249      9.206607
  H      -5.546262     -6.028081      6.281002
  N      -4.808217     -3.490976      4.980254
  N      -4.278123      0.381355      6.532725
  H      -6.290050      0.165833      6.150229
  H      -3.657718      0.397267      7.361062
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.440041592326
  N      -3.493593     -3.494835      2.419974
  C      -2.924647     -4.094832      1.202246
  C      -2.564460     -5.549506      1.465119
  N      -3.620417     -6.223744      2.273151
  C      -4.827297     -6.587552      1.477463
  C      -6.050732     -6.681672      2.384750
  N      -6.136902     -5.458923      3.199466
  Mo     -4.340119     -4.697425      3.746298
  N      -3.319487     -5.914231      4.937691
  C      -2.401866     -6.879498      4.317028
  C      -3.064363     -7.379793      3.036396
  H      -2.224629     -7.732517      4.990912
  H      -1.417425     -6.425968      4.104594
  H      -3.904091     -8.032816      3.308609
  H      -2.369576     -7.956891      2.403984
  H      -6.950547     -6.796797      1.757165
  H      -5.983466     -7.582196      3.023165
  H      -4.985971     -5.789600      0.738812
  H      -4.665804     -7.532512      0.932498
  H      -2.014205     -3.560020      0.884779
  H      -3.647865     -4.000270      0.370966
  H      -1.641996     -5.587904      2.060890
  H      -2.384452     -6.096116      0.524352
  C      -3.591872     -2.083415      2.444516
  C      -2.465712     -1.239778      2.353655
  C      -2.594505      0.141877      2.481931
  C      -3.854270      0.690125      2.691137
  F      -3.964819      2.024424      2.866105
  C      -5.003464     -0.110955      2.757674
  C      -6.350835      0.412229      3.001447
  O      -7.312042     -0.276168      3.345230
  C      -6.701318      1.869776      2.674925
  O      -6.720342      2.263658      1.534407
  C      -7.148109      2.717910      3.889741
  O      -6.952626      2.379208      5.020811
  Cl     -7.897990      4.247953      3.434583
  C      -4.844402     -1.496685      2.611653
  C      -7.298608     -5.228832      3.924577
  C      -8.175933     -6.261042      4.356208
  C      -9.233349     -6.032972      5.240105
  C      -9.471877     -4.757263      5.710473
  F     -10.430507     -4.501143      6.602634
  C      -8.673673     -3.687314      5.221779
  C      -8.856432     -2.403999      5.687407
  O      -8.996569     -1.332456      6.042311
  C      -5.470784      0.182811      6.872152
  O      -5.120942     -2.711387      5.835532
  C      -6.021353      0.030927      8.267224
  O      -7.182420      0.071567      8.544338
  Cl     -4.755578     -0.215317      9.530736
  C      -7.618958     -3.918484      4.304561
  C      -3.397105     -5.825926      6.342199
  C      -2.285195     -5.616140      7.181602
  C      -2.466276     -5.334909      8.535540
  C      -3.754145     -5.256663      9.056649
  F      -3.903167     -4.930865     10.355739
  C      -4.882377     -5.538953      8.267836
  C      -6.285369     -5.478875      8.700882
  O      -7.208078     -6.034131      8.107334
  C      -6.771645     -4.672972      9.909636
  O      -6.676580     -5.040161     11.053389
  C      -7.570090     -3.409216      9.473210
  O      -7.658333     -3.055842      8.329404
  Cl     -8.270857     -2.535739     10.826758
  C      -4.667329     -5.851413      6.917488
  H      -1.472739     -1.672313      2.219106
  H      -1.725384      0.798876      2.449977
  H      -5.735877     -2.122048      2.621815
  H      -8.001682     -7.285460      4.027582
  H      -9.857158     -6.854519      5.592775
  H      -7.048696     -3.071040      3.933966
  H      -1.276735     -5.617940      6.765039
  H      -1.617307     -5.140646      9.191283
  H      -5.537008     -6.063021      6.295459
  N      -4.833110     -3.499993      4.982260
  N      -4.258532      0.347867      6.537342
  H      -6.268355      0.182197      6.117031
  H      -3.652888      0.326861      7.376586
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.440175606701
  N      -3.504343     -3.492027      2.431127
  C      -2.936550     -4.088159      1.210911
  C      -2.573731     -5.543019      1.468155
  N      -3.628119     -6.222095      2.273667
  C      -4.832750     -6.589377      1.475931
  C      -6.056911     -6.688776      2.381804
  N      -6.146092     -5.467079      3.197403
  Mo     -4.353349     -4.700808      3.750106
  N      -3.324202     -5.911467      4.938906
  C      -2.406234     -6.875774      4.316855
  C      -3.069085     -7.376996      3.036548
  H      -2.227511     -7.728240      4.990970
  H      -1.422491     -6.421096      4.103199
  H      -3.907466     -8.031759      3.308774
  H      -2.373099     -7.952360      2.403787
  H      -6.955842     -6.804663      1.753143
  H      -5.987106     -7.590652      3.017970
  H      -4.993518     -5.791170      0.737864
  H      -4.666754     -7.533256      0.930240
  H      -2.027427     -3.551197      0.893662
  H      -3.661177     -3.991956      0.381095
  H      -1.651055     -5.581820      2.063715
  H      -2.392835     -6.085605      0.525191
  C      -3.598219     -2.079853      2.456568
  C      -2.467563     -1.242018      2.368166
  C      -2.589396      0.140404      2.492394
  C      -3.847215      0.695065      2.695533
  F      -3.952145      2.030542      2.865349
  C      -5.000617     -0.099901      2.760305
  C      -6.344924      0.434579      2.995893
  O      -7.313396     -0.245385      3.335620
  C      -6.681049      1.896146      2.668830
  O      -6.718281      2.284787      1.527052
  C      -7.108459      2.748710      3.887257
  O      -6.907783      2.403464      5.015707
  Cl     -7.841049      4.288711      3.441485
  C      -4.848228     -1.487039      2.618823
  C      -7.304916     -5.238886      3.927101
  C      -8.171512     -6.272137      4.376768
  C      -9.223208     -6.041399      5.266866
  C      -9.464551     -4.761650      5.725327
  F     -10.417084     -4.501976      6.623235
  C      -8.677182     -3.692283      5.219399
  C      -8.854932     -2.406102      5.679080
  O      -8.987799     -1.331753      6.028067
  C      -5.457899      0.163781      6.854010
  O      -5.170758     -2.723557      5.834239
  C      -6.034189     -0.016817      8.236443
  O      -7.199161      0.019360      8.495786
  Cl     -4.790108     -0.294630      9.517547
  C      -7.630139     -3.926935      4.294842
  C      -3.394182     -5.815782      6.343984
  C      -2.280241     -5.579441      7.173185
  C      -2.456169     -5.290127      8.525986
  C      -3.741366     -5.229405      9.056062
  F      -3.885676     -4.895669     10.353437
  C      -4.870381     -5.537890      8.278225
  C      -6.272104     -5.495959      8.718701
  O      -7.189187     -6.070632      8.135889
  C      -6.766665     -4.670427      9.911100
  O      -6.661478     -5.006869     11.063337
  C      -7.597278     -3.437219      9.446604
  O      -7.689727     -3.109503      8.295247
  Cl     -8.325256     -2.554290     10.778856
  C      -4.659594     -5.858452      6.928706
  H      -1.476546     -1.679967      2.237627
  H      -1.716641      0.792532      2.461327
  H      -5.742646     -2.107847      2.627614
  H      -7.992548     -7.298462      4.056545
  H      -9.839566     -6.862350      5.633259
  H      -7.067609     -3.080197      3.910085
  H      -1.275119     -5.567591      6.748683
  H      -1.606014     -5.076095      9.173968
  H      -5.529647     -6.088625      6.313784
  N      -4.862902     -3.509254      4.984734
  N      -4.237784      0.315162      6.542309
  H      -6.243510      0.200903      6.088472
  H      -3.645976      0.256231      7.389606
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.440338067197
  N      -3.514528     -3.488540      2.443413
  C      -2.949153     -4.081008      1.219981
  C      -2.581696     -5.535460      1.472164
  N      -3.633960     -6.219964      2.275110
  C      -4.835485     -6.592852      1.475862
  C      -6.059348     -6.699430      2.380433
  N      -6.153392     -5.478928      3.196317
  Mo     -4.366547     -4.704113      3.754812
  N      -3.329504     -5.908606      4.940952
  C      -2.409590     -6.870071      4.318464
  C      -3.071039     -7.372554      3.038132
  H      -2.229223     -7.722351      4.992272
  H      -1.426860     -6.412824      4.105060
  H      -3.907316     -8.030313      3.309540
  H      -2.372259     -7.945186      2.405952
  H      -6.957278     -6.817710      1.750848
  H      -5.985554     -7.602342      3.014548
  H      -4.999755     -5.795062      0.738179
  H      -4.663998     -7.535695      0.929996
  H      -2.042291     -3.540974      0.901141
  H      -3.676509     -3.984804      0.392430
  H      -1.658883     -5.573163      2.067637
  H      -2.399171     -6.074070      0.527217
  C      -3.606705     -2.076047      2.467774
  C      -2.472815     -1.242495      2.380258
  C      -2.589189      0.140774      2.499993
  C      -3.845624      0.699973      2.699398
  F      -3.947219      2.036905      2.863043
  C      -5.001617     -0.090692      2.765996
  C      -6.343024      0.452960      2.999719
  O      -7.314879     -0.220154      3.342339
  C      -6.670639      1.916592      2.668165
  O      -6.718520      2.299212      1.524911
  C      -7.070473      2.779487      3.889114
  O      -6.859573      2.432542      5.015573
  Cl     -7.787453      4.326856      3.449076
  C      -4.854518     -1.478871      2.628620
  C      -7.312076     -5.253007      3.926867
  C      -8.170781     -6.287366      4.388856
  C      -9.220826     -6.054644      5.280393
  C      -9.468041     -4.771364      5.726325
  F     -10.419480     -4.508104      6.624854
  C      -8.688774     -3.702779      5.208164
  C      -8.867317     -2.413080      5.656646
  O      -8.995217     -1.334857      5.997276
  C      -5.430388      0.147551      6.841713
  O      -5.216643     -2.734501      5.833598
  C      -6.026456     -0.065522      8.211622
  O      -7.193989     -0.028179      8.458445
  Cl     -4.801692     -0.390534      9.503243
  C      -7.645001     -3.939580      4.279948
  C      -3.392855     -5.805369      6.346205
  C      -2.277511     -5.545059      7.165612
  C      -2.449069     -5.245400      8.516448
  C      -3.731555     -5.197756      9.054337
  F      -3.871922     -4.852527     10.348879
  C      -4.860819     -5.530242      8.287174
  C      -6.261369     -5.498861      8.733183
  O      -7.171319     -6.104942      8.172609
  C      -6.761540     -4.659714      9.913390
  O      -6.651265     -4.973648     11.071535
  C      -7.620073     -3.453423      9.426976
  O      -7.716086     -3.146893      8.269939
  Cl     -8.373845     -2.566773     10.741099
  C      -4.653654     -5.861935      6.939434
  H      -1.483390     -1.684907      2.253175
  H      -1.713597      0.789221      2.468070
  H      -5.751009     -2.096431      2.639294
  H      -7.983723     -7.315595      4.078757
  H      -9.831448     -6.875110      5.656908
  H      -7.088336     -3.093658      3.885388
  H      -1.275696     -5.522020      6.733723
  H      -1.598240     -5.012888      9.157070
  H      -5.523881     -6.108765      6.331347
  N      -4.891703     -3.517953      4.987573
  N      -4.203709      0.282157      6.548158
  H      -6.204552      0.225267      6.069540
  H      -3.620793      0.184819      7.397834
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.440531952528
  N      -3.523148     -3.482884      2.450999
  C      -2.962500     -4.074884      1.224599
  C      -2.589092     -5.528003      1.475453
  N      -3.638228     -6.216059      2.278835
  C      -4.837153     -6.597984      1.480876
  C      -6.059101     -6.710175      2.386069
  N      -6.157888     -5.489057      3.199150
  Mo     -4.377688     -4.701915      3.758805
  N      -3.334137     -5.898567      4.944385
  C      -2.410308     -6.856260      4.323933
  C      -3.069697     -7.363574      3.044769
  H      -2.227188     -7.707346      4.998533
  H      -1.429273     -6.395105      4.110697
  H      -3.902673     -8.025007      3.317136
  H      -2.367275     -7.934088      2.414689
  H      -6.956870     -6.833269      1.757175
  H      -5.980314     -7.612318      3.020653
  H      -5.006561     -5.802956      0.741421
  H      -4.660461     -7.541349      0.937381
  H      -2.059231     -3.531859      0.900597
  H      -3.694450     -3.981875      0.400700
  H      -1.665609     -5.562159      2.070117
  H      -2.405416     -6.065259      0.529900
  C      -3.614608     -2.070601      2.471707
  C      -2.478304     -1.240266      2.384409
  C      -2.590346      0.143821      2.500019
  C      -3.845983      0.706057      2.696787
  F      -3.945496      2.044281      2.856048
  C      -5.003543     -0.081597      2.766080
  C      -6.342887      0.468216      3.002878
  O      -7.314418     -0.200022      3.354389
  C      -6.665200      1.933805      2.670530
  O      -6.724540      2.312786      1.526839
  C      -7.043909      2.802623      3.894599
  O      -6.819536      2.456035      5.018901
  Cl     -7.758621      4.350878      3.460186
  C      -4.860551     -1.470308      2.632570
  C      -7.317548     -5.263915      3.928716
  C      -8.171169     -6.298398      4.399833
  C      -9.219474     -6.063246      5.292645
  C      -9.470682     -4.777377      5.728794
  F     -10.420572     -4.510306      6.628237
  C      -8.696838     -3.710148      5.201419
  C      -8.879007     -2.416444      5.635095
  O      -9.002587     -1.333762      5.965566
  C      -5.386817      0.128884      6.828690
  O      -5.250745     -2.735618      5.831141
  C      -5.993832     -0.123720      8.186397
  O      -7.162131     -0.079281      8.428394
  Cl     -4.783478     -0.515214      9.475403
  C      -7.656536     -3.948873      4.268640
  C      -3.395174     -5.788059      6.349446
  C      -2.280883     -5.507300      7.162909
  C      -2.452053     -5.200612      8.511970
  C      -3.733066     -5.167393      9.054559
  F      -3.873696     -4.814869     10.346998
  C      -4.859804     -5.522236      8.294460
  C      -6.259396     -5.509580      8.745534
  O      -7.160841     -6.135534      8.194628
  C      -6.771939     -4.661809      9.913829
  O      -6.658259     -4.955831     11.076828
  C      -7.648537     -3.475753      9.407508
  O      -7.742863     -3.186037      8.245995
  Cl     -8.429697     -2.588673     10.703891
  C      -4.652925     -5.859418      6.947736
  H      -1.490232     -1.686575      2.260836
  H      -1.712594      0.789423      2.467218
  H      -5.758518     -2.085629      2.647178
  H      -7.977301     -7.328142      4.098381
  H      -9.825966     -6.882907      5.677448
  H      -7.103892     -3.104184      3.867466
  H      -1.281282     -5.472990      6.726554
  H      -1.602555     -4.952171      9.148347
  H      -5.521550     -6.123416      6.344475
  N      -4.914683     -3.518213      4.987986
  N      -4.155838      0.247403      6.545831
  H      -6.152498      0.247406      6.054366
  H      -3.575554      0.113415      7.391887
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.440773971698
  N      -3.530058     -3.477413      2.453487
  C      -2.973769     -4.070837      1.225071
  C      -2.595018     -5.522277      1.477159
  N      -3.641426     -6.212191      2.282405
  C      -4.838302     -6.603602      1.486554
  C      -6.058542     -6.719789      2.393134
  N      -6.161046     -5.497667      3.203465
  Mo     -4.386885     -4.697393      3.760443
  N      -3.338032     -5.885075      4.947164
  C      -2.410026     -6.839867      4.330247
  C      -3.067213     -7.353835      3.052788
  H      -2.224297     -7.689297      5.006384
  H      -1.430530     -6.375322      4.117175
  H      -3.896630     -8.018609      3.327612
  H      -2.361594     -7.923471      2.425419
  H      -6.956689     -6.848032      1.765767
  H      -5.975692     -7.620396      3.029451
  H      -5.012481     -5.811805      0.744811
  H      -4.657268     -7.547888      0.945954
  H      -2.073998     -3.525389      0.895413
  H      -3.710050     -3.982189      0.404553
  H      -1.670845     -5.552264      2.070864
  H      -2.410561     -6.059996      0.532013
  C      -3.619716     -2.065698      2.472164
  C      -2.481176     -1.237947      2.387995
  C      -2.589597      0.146616      2.503594
  C      -3.844744      0.711086      2.697714
  F      -3.942567      2.049999      2.857160
  C      -5.003718     -0.074205      2.765111
  C      -6.342412      0.477198      3.007278
  O      -7.313670     -0.192131      3.356131
  C      -6.662858      1.943967      2.678143
  O      -6.727395      2.323965      1.535171
  C      -7.031780      2.812661      3.905522
  O      -6.792567      2.468981      5.027883
  Cl     -7.759716      4.355284      3.476075
  C      -4.864232     -1.462737      2.631818
  C      -7.322862     -5.271395      3.930440
  C      -8.174247     -6.304893      4.407720
  C      -9.220097     -6.066913      5.302330
  C      -9.472660     -4.779711      5.733406
  F     -10.420313     -4.509729      6.634149
  C      -8.701565     -3.713862      5.200025
  C      -8.886687     -2.416787      5.621723
  O      -9.005760     -1.330311      5.943094
  C      -5.337916      0.108581      6.813782
  O      -5.273667     -2.733242      5.828184
  C      -5.949780     -0.193096      8.156968
  O      -7.117627     -0.138769      8.399869
  Cl     -4.751483     -0.667048      9.429750
  C      -7.664011     -3.954513      4.262849
  C      -3.399268     -5.767683      6.351863
  C      -2.287318     -5.467973      7.161674
  C      -2.460743     -5.153735      8.508626
  C      -3.741346     -5.132820      9.052785
  F      -3.885892     -4.771714     10.342565
  C      -4.863898     -5.508060      8.297129
  C      -6.262172     -5.512509      8.752225
  O      -7.153953     -6.161228      8.212514
  C      -6.787409     -4.661901      9.912567
  O      -6.670574     -4.942877     11.078340
  C      -7.679063     -3.492329      9.392824
  O      -7.771393     -3.213877      8.228531
  Cl     -8.485507     -2.610931     10.676621
  C      -4.655287     -5.851050      6.952121
  H      -1.494111     -1.687577      2.268219
  H      -1.710024      0.789920      2.473592
  H      -5.763669     -2.075960      2.648489
  H      -7.977264     -7.335759      4.112146
  H      -9.824411     -6.885661      5.692805
  H      -7.112465     -3.111213      3.858552
  H      -1.289060     -5.423720      6.723147
  H      -1.613850     -4.890185      9.142484
  H      -5.521666     -6.130082      6.352229
  N      -4.931945     -3.514810      4.986165
  N      -4.104396      0.215662      6.537145
  H      -6.098178      0.267416      6.040640
  H      -3.524580      0.046563      7.376666
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.441089496075
  N      -3.534704     -3.472768      2.452094
  C      -2.980302     -4.069151      1.223707
  C      -2.597704     -5.518920      1.479654
  N      -3.642644     -6.209096      2.287160
  C      -4.837671     -6.608774      1.492752
  C      -6.057870     -6.726382      2.399929
  N      -6.163474     -5.503081      3.207973
  Mo     -4.393887     -4.691231      3.760578
  N      -3.341987     -5.869530      4.951027
  C      -2.409783     -6.823091      4.338994
  C      -3.064272     -7.345076      3.063248
  H      -2.221866     -7.670128      5.017762
  H      -1.431533     -6.356042      4.126018
  H      -3.890781     -8.012090      3.341285
  H      -2.356189     -7.915369      2.439176
  H      -6.955945     -6.858884      1.773316
  H      -5.973753     -7.624970      3.039096
  H      -5.014676     -5.820169      0.748255
  H      -4.653247     -7.554275      0.955342
  H      -2.083309     -3.521957      0.889769
  H      -3.719209     -3.985383      0.405144
  H      -1.673406     -5.544711      2.073232
  H      -2.412067     -6.058880      0.536033
  C      -3.622238     -2.061563      2.471219
  C      -2.482564     -1.234861      2.389837
  C      -2.589380      0.149842      2.506242
  C      -3.844341      0.715314      2.698307
  F      -3.941450      2.054411      2.858483
  C      -5.003969     -0.068853      2.763069
  C      -6.343688      0.480338      3.008336
  O      -7.312093     -0.190792      3.360726
  C      -6.664741      1.948037      2.688199
  O      -6.724265      2.335325      1.547343
  C      -7.031428      2.812057      3.919288
  O      -6.777224      2.473865      5.040201
  Cl     -7.783129      4.345201      3.494366
  C      -4.866231     -1.457064      2.629323
  C      -7.330049     -5.274405      3.928073
  C      -8.183118     -6.306680      4.404457
  C      -9.229952     -6.066788      5.297095
  C      -9.482948     -4.779874      5.727997
  F     -10.430769     -4.509378      6.627589
  C      -8.710634     -3.714509      5.194967
  C      -8.896055     -2.416005      5.613292
  O      -9.011135     -1.327865      5.930326
  C      -5.287930      0.090033      6.796416
  O      -5.283725     -2.729512      5.827602
  C      -5.899189     -0.266382      8.123421
  O      -7.065326     -0.201594      8.373431
  Cl     -4.708892     -0.829424      9.365209
  C      -7.672098     -3.956211      4.258026
  C      -3.404261     -5.745591      6.355500
  C      -2.294027     -5.430628      7.162457
  C      -2.468906     -5.110926      8.508065
  C      -3.749089     -5.100274      9.053374
  F      -3.897555     -4.733592     10.341494
  C      -4.868187     -5.490844      8.300862
  C      -6.263804     -5.511745      8.762567
  O      -7.148982     -6.173892      8.227608
  C      -6.799458     -4.661713      9.919341
  O      -6.675799     -4.934502     11.086060
  C      -7.705470     -3.505764      9.394342
  O      -7.800379     -3.235043      8.228701
  Cl     -8.527704     -2.631768     10.673104
  C      -4.659013     -5.837612      6.957049
  H      -1.496022     -1.686287      2.271938
  H      -1.709135      0.792172      2.478863
  H      -5.766727     -2.068882      2.646290
  H      -7.986079     -7.337922      4.110988
  H      -9.834874     -6.885259      5.687812
  H      -7.119231     -3.113687      3.854893
  H      -1.296863     -5.378840      6.722352
  H      -1.624045     -4.835603      9.139800
  H      -5.523994     -6.128417      6.360490
  N      -4.942427     -3.509101      4.983845
  N      -4.053640      0.192684      6.521732
  H      -6.046995      0.285842      6.028456
  H      -3.473710     -0.008862      7.353676
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.441460378327
  N      -3.539135     -3.470323      2.445226
  C      -2.984408     -4.070319      1.218575
  C      -2.599385     -5.518367      1.480105
  N      -3.643068     -6.207694      2.290721
  C      -4.837167     -6.614286      1.497749
  C      -6.058698     -6.730844      2.405286
  N      -6.167040     -5.505424      3.210335
  Mo     -4.400326     -4.685130      3.757107
  N      -3.346960     -5.853736      4.953789
  C      -2.410178     -6.807155      4.347243
  C      -3.061528     -7.338418      3.073150
  H      -2.219307     -7.650305      5.030153
  H      -1.433556     -6.337521      4.133131
  H      -3.885730     -8.006865      3.354644
  H      -2.351532     -7.909993      2.452412
  H      -6.956401     -6.867392      1.779018
  H      -5.974549     -7.626590      3.048535
  H      -5.015719     -5.829036      0.750029
  H      -4.650141     -7.561212      0.963894
  H      -2.089225     -3.522205      0.881799
  H      -3.724486     -3.991182      0.400720
  H      -1.675134     -5.540191      2.073830
  H      -2.412594     -6.061927      0.538850
  C      -3.622315     -2.059021      2.467969
  C      -2.480918     -1.234208      2.388571
  C      -2.584754      0.150128      2.510177
  C      -3.838116      0.718028      2.704234
  F      -3.931244      2.056276      2.871032
  C      -4.999680     -0.063634      2.764983
  C      -6.339255      0.483339      3.014259
  O      -7.308149     -0.191280      3.358986
  C      -6.660289      1.951331      2.703362
  O      -6.716410      2.346711      1.564814
  C      -7.037977      2.806216      3.936676
  O      -6.773146      2.474086      5.056707
  Cl     -7.818459      4.327649      3.515267
  C      -4.865224     -1.451706      2.626313
  C      -7.336815     -5.275156      3.925467
  C      -8.189141     -6.306897      4.403139
  C      -9.235443     -6.065688      5.296268
  C      -9.488094     -4.779099      5.728114
  F     -10.433581     -4.509407      6.629511
  C      -8.717362     -3.713263      5.192110
  C      -8.899557     -2.414176      5.612300
  O      -9.011592     -1.325832      5.926387
  C      -5.241954      0.072606      6.778974
  O      -5.288292     -2.725614      5.825287
  C      -5.854632     -0.343630      8.086499
  O      -7.018472     -0.269739      8.345360
  Cl     -4.672262     -0.999503      9.286889
  C      -7.679852     -3.956498      4.255238
  C      -3.410865     -5.722620      6.357838
  C      -2.303253     -5.390593      7.162497
  C      -2.480527     -5.063154      8.506178
  C      -3.760844     -5.062536      9.051141
  F      -3.914624     -4.688825     10.336891
  C      -4.875563     -5.470266      8.301047
  C      -6.268439     -5.507875      8.768300
  O      -7.145636     -6.187272      8.240177
  C      -6.813789     -4.660666      9.923788
  O      -6.676107     -4.924483     11.090818
  C      -7.736692     -3.518867      9.399375
  O      -7.842082     -3.254602      8.233262
  Cl     -8.562142     -2.649969     10.680490
  C      -4.664549     -5.823011      6.959564
  H      -1.495482     -1.687736      2.268606
  H      -1.703332      0.790653      2.485859
  H      -5.767560     -2.061022      2.641359
  H      -7.994203     -7.338257      4.109550
  H      -9.839149     -6.884473      5.688650
  H      -7.128946     -3.113822      3.849224
  H      -1.306897     -5.331476      6.721631
  H      -1.638401     -4.774108      9.135533
  H      -5.527476     -6.126369      6.366141
  N      -4.950106     -3.502893      4.978562
  N      -4.007100      0.178576      6.507169
  H      -6.001574      0.304605      6.018803
  H      -3.430628     -0.058186      7.332401
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.441842908534
  N      -3.543377     -3.469500      2.436884
  C      -2.984844     -4.073012      1.214215
  C      -2.598504     -5.519564      1.482633
  N      -3.641855     -6.207702      2.295374
  C      -4.834885     -6.618406      1.501949
  C      -6.059475     -6.732860      2.407514
  N      -6.171541     -5.505251      3.209900
  Mo     -4.406272     -4.679903      3.752239
  N      -3.352940     -5.839548      4.957565
  C      -2.412257     -6.794448      4.356900
  C      -3.059736     -7.334377      3.083923
  H      -2.219172     -7.632616      5.045229
  H      -1.436986     -6.323007      4.141064
  H      -3.883272     -8.002897      3.367446
  H      -2.348180     -7.907573      2.466564
  H      -6.955409     -6.872470      1.779479
  H      -5.976451     -7.625966      3.054548
  H      -5.012876     -5.835635      0.751414
  H      -4.645552     -7.566461      0.971132
  H      -2.090055     -3.524725      0.877192
  H      -3.723576     -3.998057      0.394854
  H      -1.675038     -5.537837      2.077755
  H      -2.409591     -6.067321      0.544296
  C      -3.623623     -2.057515      2.463978
  C      -2.481850     -1.233256      2.382005
  C      -2.584280      0.150433      2.508401
  C      -3.835625      0.720075      2.709029
  F      -3.925056      2.057127      2.880925
  C      -4.998395     -0.060074      2.770345
  C      -6.336902      0.485572      3.022728
  O      -7.306777     -0.190124      3.364126
  C      -6.659207      1.953693      2.720329
  O      -6.702895      2.359214      1.584473
  C      -7.040972      2.802904      3.955674
  O      -6.766356      2.476713      5.074777
  Cl     -7.841702      4.317296      3.538634
  C      -4.865766     -1.448550      2.626401
  C      -7.343279     -5.275818      3.921430
  C      -8.194523     -6.308320      4.398242
  C      -9.242637     -6.067714      5.290049
  C      -9.496107     -4.781675      5.723470
  F     -10.442036     -4.514523      6.624542
  C      -8.725937     -3.714552      5.187428
  C      -8.901742     -2.416844      5.616911
  O      -9.012589     -1.329885      5.932444
  C      -5.198645      0.055234      6.763363
  O      -5.290789     -2.722290      5.822395
  C      -5.814918     -0.419760      8.049754
  O      -6.976003     -0.339277      8.318483
  Cl     -4.638763     -1.163808      9.202189
  C      -7.687583     -3.958225      4.254034
  C      -3.417220     -5.700588      6.361167
  C      -2.312012     -5.351144      7.162305
  C      -2.490283     -5.015757      8.504109
  C      -3.770216     -5.024753      9.049864
  F      -3.927013     -4.642663     10.332733
  C      -4.881753     -5.448839      8.303171
  C      -6.272360     -5.499941      8.774996
  O      -7.145030     -6.187061      8.247535
  C      -6.823532     -4.654656      9.930078
  O      -6.678526     -4.915200     11.096922
  C      -7.765064     -3.529173      9.407886
  O      -7.882051     -3.270946      8.241668
  Cl     -8.588787     -2.662494     10.693210
  C      -4.669378     -5.808439      6.964098
  H      -1.497272     -1.687018      2.255527
  H      -1.702575      0.790283      2.482735
  H      -5.769127     -2.056270      2.640735
  H      -8.001906     -7.339368      4.102653
  H      -9.845869     -6.887460      5.681120
  H      -7.137990     -3.114472      3.846682
  H      -1.316803     -5.285290      6.719889
  H      -1.650245     -4.712812      9.129655
  H      -5.530444     -6.123649      6.374111
  N      -4.956515     -3.497189      4.972182
  N      -3.963445      0.169041      6.495823
  H      -5.959730      0.323220      6.014948
  H      -3.393273     -0.107627      7.313617
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.442145074774
  N      -3.549299     -3.468546      2.432450
  C      -2.985746     -4.073912      1.213956
  C      -2.597980     -5.519229      1.487531
  N      -3.641304     -6.207203      2.300413
  C      -4.832709     -6.620454      1.505407
  C      -6.059859     -6.734965      2.407883
  N      -6.177295     -5.505946      3.208086
  Mo     -4.413780     -4.676435      3.749050
  N      -3.359248     -5.828569      4.961345
  C      -2.415809     -6.784813      4.365567
  C      -3.059665     -7.330895      3.093368
  H      -2.221340     -7.618387      5.058873
  H      -1.441604     -6.311868      4.148034
  H      -3.883357     -7.999290      3.376888
  H      -2.346156     -7.904712      2.478936
  H      -6.953233     -6.877134      1.776876
  H      -5.976634     -7.626640      3.056779
  H      -5.010171     -5.839082      0.753152
  H      -4.640627     -7.569046      0.976492
  H      -2.090783     -3.525446      0.878293
  H      -3.721902     -4.002128      0.392161
  H      -1.675704     -5.534573      2.084769
  H      -2.406149     -6.069642      0.551301
  C      -3.626326     -2.055945      2.461577
  C      -2.482830     -1.234454      2.375842
  C      -2.581359      0.148813      2.505266
  C      -3.829913      0.722118      2.712323
  F      -3.913819      2.058380      2.887509
  C      -4.995107     -0.054673      2.775474
  C      -6.330387      0.496274      3.028243
  O      -7.303839     -0.173851      3.372128
  C      -6.645697      1.967516      2.734751
  O      -6.693905      2.378971      1.601218
  C      -7.038348      2.806614      3.972825
  O      -6.758235      2.481007      5.090387
  Cl     -7.856481      4.314469      3.562719
  C      -4.866444     -1.443859      2.628265
  C      -7.349457     -5.280602      3.919004
  C      -8.197916     -6.315790      4.394493
  C      -9.249357     -6.078352      5.283829
  C      -9.506819     -4.792760      5.716872
  F     -10.456056     -4.529096      6.615635
  C      -8.738701     -3.723288      5.182179
  C      -8.911941     -2.427425      5.619539
  O      -9.025280     -1.341333      5.937092
  C      -5.159248      0.040112      6.748175
  O      -5.302500     -2.720140      5.818701
  C      -5.782877     -0.485576      8.013452
  O      -6.941165     -0.399796      8.290523
  Cl     -4.614818     -1.305789      9.123495
  C      -7.698349     -3.964944      4.252511
  C      -3.422420     -5.681894      6.364343
  C      -2.319599     -5.314865      7.160582
  C      -2.497897     -4.972150      8.500487
  C      -3.776728     -4.990260      9.048568
  F      -3.933924     -4.601266     10.328974
  C      -4.885845     -5.429771      8.306628
  C      -6.275492     -5.489257      8.780207
  O      -7.141805     -6.191554      8.262380
  C      -6.829705     -4.645961      9.935340
  O      -6.666682     -4.895055     11.102513
  C      -7.790754     -3.536315      9.416872
  O      -7.925224     -3.285418      8.250844
  Cl     -8.606900     -2.668981     10.707511
  C      -4.672203     -5.797673      6.970051
  H      -1.499882     -1.689955      2.243572
  H      -1.698142      0.786367      2.476860
  H      -5.771456     -2.048864      2.642347
  H      -8.003612     -7.346234      4.097767
  H      -9.851320     -6.899832      5.672745
  H      -7.151417     -3.119378      3.844330
  H      -1.326029     -5.242310      6.715452
  H      -1.659433     -4.656228      9.121539
  H      -5.531308     -6.124433      6.383441
  N      -4.967460     -3.493707      4.967076
  N      -3.923231      0.159422      6.486799
  H      -5.919631      0.345262      6.013398
  H      -3.359589     -0.160730      7.293783
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.442404158743
  N      -3.553783     -3.466997      2.428715
  C      -2.981627     -4.073190      1.216148
  C      -2.593439     -5.517830      1.494438
  N      -3.637786     -6.205693      2.305658
  C      -4.828008     -6.616166      1.507030
  C      -6.058199     -6.731014      2.404613
  N      -6.181277     -5.501651      3.204255
  Mo     -4.416901     -4.673333      3.746559
  N      -3.362807     -5.823231      4.965312
  C      -2.419739     -6.782963      4.372613
  C      -3.060273     -7.329833      3.099774
  H      -2.227150     -7.613159      5.070107
  H      -1.444974     -6.311144      4.154415
  H      -3.886596     -7.996435      3.380040
  H      -2.345672     -7.903914      2.486952
  H      -6.947990     -6.873473      1.768708
  H      -5.975284     -7.622748      3.053233
  H      -5.002687     -5.833847      0.755004
  H      -4.634764     -7.564387      0.977770
  H      -2.084521     -3.525504      0.885006
  H      -3.712153     -4.003416      0.389162
  H      -1.672807     -5.531433      2.094509
  H      -2.398288     -6.070171      0.559959
  C      -3.631061     -2.053439      2.456976
  C      -2.488490     -1.231939      2.360719
  C      -2.586516      0.150842      2.491580
  C      -3.832795      0.725094      2.710260
  F      -3.913453      2.060332      2.888314
  C      -4.998137     -0.051573      2.782342
  C      -6.329108      0.503996      3.039767
  O      -7.307317     -0.163599      3.376437
  C      -6.647947      1.973565      2.737476
  O      -6.688545      2.382105      1.602541
  C      -7.041077      2.818387      3.971596
  O      -6.755738      2.500330      5.090060
  Cl     -7.863577      4.323066      3.556996
  C      -4.869896     -1.441455      2.632833
  C      -7.351088     -5.284373      3.919139
  C      -8.196261     -6.324575      4.390174
  C      -9.252606     -6.094473      5.276279
  C      -9.516013     -4.810113      5.710619
  F     -10.471830     -4.552573      6.604892
  C      -8.750110     -3.736618      5.181441
  C      -8.924590     -2.444727      5.629998
  O      -9.048226     -1.361100      5.953358
  C      -5.130869      0.054783      6.738452
  O      -5.306932     -2.717084      5.816033
  C      -5.761972     -0.505816      7.989052
  O      -6.919438     -0.422624      8.267901
  Cl     -4.591293     -1.363486      9.073117
  C      -7.705077     -3.972442      4.257677
  C      -3.425543     -5.677037      6.368875
  C      -2.322163     -5.313987      7.165091
  C      -2.497260     -4.981441      8.507830
  C      -3.775185     -5.000868      9.058187
  F      -3.925425     -4.623684     10.342317
  C      -4.888221     -5.428443      8.314314
  C      -6.281069     -5.476286      8.782298
  O      -7.154313     -6.161443      8.254146
  C      -6.827943     -4.632806      9.940997
  O      -6.662918     -4.886284     11.107344
  C      -7.805988     -3.535153      9.430011
  O      -7.954610     -3.288519      8.265159
  Cl     -8.613063     -2.667257     10.727017
  C      -4.675262     -5.791708      6.975575
  H      -1.506275     -1.685776      2.218753
  H      -1.703519      0.788446      2.455280
  H      -5.774582     -2.046554      2.651463
  H      -7.998393     -7.353601      4.090416
  H      -9.853629     -6.919032      5.659233
  H      -7.160499     -3.123740      3.851550
  H      -1.328830     -5.241744      6.719173
  H      -1.656571     -4.672476      9.129129
  H      -5.535252     -6.111576      6.386516
  N      -4.971760     -3.490234      4.963658
  N      -3.894311      0.185810      6.486465
  H      -5.890749      0.385075      6.017758
  H      -3.335205     -0.171988      7.281483
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.442621562865
  N      -3.562040     -3.460667      2.438680
  C      -2.989179     -4.064779      1.224516
  C      -2.597329     -5.508753      1.500149
  N      -3.641185     -6.199578      2.308545
  C      -4.828764     -6.614009      1.508924
  C      -6.056916     -6.736081      2.406369
  N      -6.184602     -5.507757      3.205439
  Mo     -4.425277     -4.671438      3.751717
  N      -3.364893     -5.817747      4.966534
  C      -2.421619     -6.775819      4.374588
  C      -3.061554     -7.322337      3.102245
  H      -2.229348     -7.606541      5.071609
  H      -1.446861     -6.303202      4.157430
  H      -3.886524     -7.990872      3.381498
  H      -2.344838     -7.894679      2.490147
  H      -6.946504     -6.881689      1.770758
  H      -5.969130     -7.628637      3.053178
  H      -5.006645     -5.831538      0.757976
  H      -4.631863     -7.561121      0.978783
  H      -2.093096     -3.515056      0.893327
  H      -3.719891     -3.995902      0.397442
  H      -1.677096     -5.520870      2.100718
  H      -2.400249     -6.058435      0.564452
  C      -3.639136     -2.048176      2.463420
  C      -2.494329     -1.229702      2.365799
  C      -2.588518      0.154114      2.491144
  C      -3.834424      0.730621      2.706937
  F      -3.914486      2.067698      2.878158
  C      -5.000427     -0.044305      2.783065
  C      -6.329422      0.517122      3.040938
  O      -7.307699     -0.144250      3.387227
  C      -6.642682      1.988592      2.735832
  O      -6.686953      2.394724      1.600550
  C      -7.019289      2.836843      3.972300
  O      -6.722393      2.515664      5.086380
  Cl     -7.843016      4.340319      3.566096
  C      -4.875740     -1.434119      2.639914
  C      -7.352729     -5.295619      3.925067
  C      -8.190316     -6.338883      4.403975
  C      -9.242629     -6.111602      5.294868
  C      -9.511821     -4.826914      5.724183
  F     -10.465115     -4.570075      6.621870
  C      -8.754750     -3.751660      5.188152
  C      -8.939923     -2.457695      5.623041
  O      -9.066713     -1.370945      5.938031
  C      -5.096472      0.043792      6.729152
  O      -5.341678     -2.716179      5.812573
  C      -5.748577     -0.542945      7.956565
  O      -6.907732     -0.456152      8.226082
  Cl     -4.604921     -1.439996      9.041791
  C      -7.713193     -3.983538      4.256348
  C      -3.426863     -5.669286      6.369327
  C      -2.323096     -5.303796      7.162932
  C      -2.497417     -4.971479      8.505259
  C      -3.774093     -4.993151      9.058210
  F      -3.921637     -4.617258     10.342897
  C      -4.887227     -5.422396      8.316738
  C      -6.280977     -5.469291      8.782591
  O      -7.150215     -6.164176      8.262993
  C      -6.831885     -4.614984      9.930119
  O      -6.663550     -4.851227     11.099607
  C      -7.826428     -3.534896      9.407080
  O      -7.984136     -3.300207      8.240461
  Cl     -8.648933     -2.671380     10.695641
  C      -4.675258     -5.785981      6.977819
  H      -1.513112     -1.686577      2.227012
  H      -1.703803      0.789504      2.452524
  H      -5.781533     -2.037616      2.663995
  H      -7.984186     -7.368068      4.109604
  H      -9.837474     -6.937676      5.684337
  H      -7.174130     -3.134284      3.845916
  H      -1.331017     -5.228685      6.714605
  H      -1.656645     -4.661265      9.125886
  H      -5.535097     -6.107268      6.389281
  N      -4.992082     -3.490501      4.966061
  N      -3.855014      0.159797      6.492723
  H      -5.842374      0.413194      6.010611
  H      -3.306550     -0.233624      7.277334
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.442603299692
  N      -3.562840     -3.455812      2.447611
  C      -2.978954     -4.057622      1.237721
  C      -2.589001     -5.502498      1.511724
  N      -3.637526     -6.193069      2.312860
  C      -4.823860     -6.597535      1.506963
  C      -6.052325     -6.722403      2.399869
  N      -6.181797     -5.497096      3.202142
  Mo     -4.419578     -4.669672      3.759827
  N      -3.362171     -5.828304      4.970051
  C      -2.424370     -6.788484      4.375214
  C      -3.065358     -7.322996      3.099909
  H      -2.238706     -7.623400      5.068885
  H      -1.446380     -6.320341      4.162069
  H      -3.894639     -7.988833      3.372408
  H      -2.349739     -7.894585      2.485735
  H      -6.940006     -6.863979      1.760399
  H      -5.965729     -7.618840      3.041269
  H      -4.996945     -5.809841      0.760550
  H      -4.629592     -7.542455      0.971602
  H      -2.078759     -3.508680      0.915926
  H      -3.700990     -3.986633      0.403092
  H      -1.671043     -5.517168      2.115667
  H      -2.388948     -6.049370      0.574874
  C      -3.642790     -2.043743      2.461470
  C      -2.499584     -1.224636      2.351869
  C      -2.596050      0.160684      2.462987
  C      -3.843298      0.736335      2.677013
  F      -3.926704      2.075756      2.832003
  C      -5.007339     -0.040597      2.765509
  C      -6.336422      0.528046      3.014212
  O      -7.310896     -0.120449      3.393300
  C      -6.648549      2.000592      2.701640
  O      -6.709307      2.397210      1.564397
  C      -7.041149      2.846006      3.937111
  O      -6.749928      2.521695      5.053531
  Cl     -7.868536      4.342909      3.526951
  C      -4.879680     -1.431063      2.638958
  C      -7.345981     -5.294132      3.930269
  C      -8.186377     -6.342981      4.394777
  C      -9.241216     -6.127250      5.284593
  C      -9.512157     -4.847432      5.726265
  F     -10.471304     -4.598985      6.621160
  C      -8.751583     -3.766881      5.208796
  C      -8.950543     -2.478434      5.649479
  O      -9.093160     -1.396368      5.976499
  C      -5.100921      0.084679      6.734632
  O      -5.336511     -2.712867      5.819878
  C      -5.752830     -0.489414      7.969070
  O      -6.915510     -0.411775      8.223577
  Cl     -4.597749     -1.333569      9.091396
  C      -7.705390     -3.985452      4.275384
  C      -3.425035     -5.695493      6.374079
  C      -2.315586     -5.374294      7.177534
  C      -2.487813     -5.064044      8.524908
  C      -3.765834     -5.064395      9.076153
  F      -3.902295     -4.713987     10.368816
  C      -4.887990     -5.449464      8.325048
  C      -6.290274     -5.463175      8.773769
  O      -7.165481     -6.145482      8.251590
  C      -6.830115     -4.609630      9.926884
  O      -6.653264     -4.845794     11.095355
  C      -7.815646     -3.511827      9.413670
  O      -7.981449     -3.271496      8.250274
  Cl     -8.619070     -2.644078     10.710474
  C      -4.677892     -5.792186      6.979130
  H      -1.517425     -1.679500      2.214285
  H      -1.712576      0.797486      2.413366
  H      -5.783722     -2.036915      2.671976
  H      -7.977113     -7.368857      4.090261
  H      -9.839029     -6.957231      5.660750
  H      -7.162684     -3.132498      3.879299
  H      -1.320609     -5.313411      6.733360
  H      -1.641784     -4.787513      9.154236
  H      -5.542102     -6.080775      6.380414
  N      -4.985064     -3.488844      4.975783
  N      -3.859658      0.209722      6.508697
  H      -5.844619      0.450264      6.020431
  H      -3.300372     -0.188197      7.282411
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.442927051609
  N      -3.568495     -3.454604      2.448754
  C      -2.985921     -4.057480      1.238064
  C      -2.593384     -5.501502      1.513548
  N      -3.640575     -6.193968      2.315499
  C      -4.824326     -6.605402      1.509466
  C      -6.054421     -6.731026      2.401420
  N      -6.187121     -5.504821      3.201788
  Mo     -4.428694     -4.668841      3.759594
  N      -3.368870     -5.819729      4.972958
  C      -2.426266     -6.777784      4.381387
  C      -3.064212     -7.319459      3.106734
  H      -2.237856     -7.610719      5.076854
  H      -1.449814     -6.306655      4.168481
  H      -3.890301     -7.988366      3.381508
  H      -2.345914     -7.890400      2.495032
  H      -6.941122     -6.875723      1.761317
  H      -5.968482     -7.625757      3.045427
  H      -4.998866     -5.820441      0.760431
  H      -4.626194     -7.551088      0.977035
  H      -2.087599     -3.507168      0.914049
  H      -3.709810     -3.988455      0.405036
  H      -1.675697     -5.513355      2.117916
  H      -2.391660     -6.049035      0.577534
  C      -3.645829     -2.042279      2.466660
  C      -2.500982     -1.224639      2.361854
  C      -2.594395      0.160271      2.479012
  C      -3.840422      0.737491      2.693971
  F      -3.920776      2.076085      2.856875
  C      -5.005988     -0.037292      2.778076
  C      -6.334196      0.529256      3.035756
  O      -7.311240     -0.127216      3.393343
  C      -6.649532      1.998827      2.717728
  O      -6.708137      2.393111      1.579176
  C      -7.026908      2.852411      3.951557
  O      -6.722362      2.536112      5.066322
  Cl     -7.858164      4.347952      3.540573
  C      -4.881877     -1.427410      2.644800
  C      -7.358041     -5.300959      3.920111
  C      -8.197325     -6.351291      4.381798
  C      -9.258982     -6.136756      5.263551
  C      -9.537158     -4.857074      5.700879
  F     -10.501275     -4.610283      6.590071
  C      -8.777599     -3.774844      5.184499
  C      -8.979611     -2.486254      5.625433
  O      -9.121779     -1.404271      5.952058
  C      -5.063341      0.079074      6.724180
  O      -5.354904     -2.713297      5.816289
  C      -5.720853     -0.524945      7.939381
  O      -6.882037     -0.444215      8.199678
  Cl     -4.577467     -1.414854      9.035448
  C      -7.725593     -3.992193      4.258295
  C      -3.427629     -5.677941      6.376600
  C      -2.315852     -5.342134      7.172064
  C      -2.483024     -5.022618      8.518138
  C      -3.758100     -5.029698      9.075701
  F      -3.892645     -4.670576     10.366530
  C      -4.880317     -5.431268      8.333267
  C      -6.277177     -5.462218      8.795433
  O      -7.150931     -6.149184      8.274905
  C      -6.821196     -4.603360      9.943011
  O      -6.638740     -4.828145     11.112507
  C      -7.820469     -3.522813      9.423482
  O      -7.988621     -3.291858      8.258529
  Cl     -8.637013     -2.659739     10.715780
  C      -4.676473     -5.780109      6.988410
  H      -1.519664     -1.681577      2.224499
  H      -1.709485      0.795046      2.434536
  H      -5.787390     -2.031161      2.677066
  H      -7.983062     -7.376823      4.080429
  H      -9.855665     -6.968115      5.638796
  H      -7.184500     -3.137922      3.862527
  H      -1.323738     -5.277512      6.722248
  H      -1.636127     -4.734539      9.141211
  H      -5.541889     -6.081605      6.397729
  N      -4.999571     -3.488360      4.972743
  N      -3.820615      0.194927      6.499583
  H      -5.803104      0.474136      6.016398
  H      -3.269846     -0.226921      7.266717
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443085866249
  N      -3.577640     -3.451560      2.446108
  C      -2.992841     -4.054774      1.236269
  C      -2.596329     -5.497152      1.514285
  N      -3.640856     -6.191868      2.318073
  C      -4.823114     -6.609524      1.512475
  C      -6.053861     -6.735979      2.404836
  N      -6.190334     -5.507554      3.201564
  Mo     -4.434140     -4.665634      3.758802
  N      -3.371412     -5.810526      4.974944
  C      -2.424031     -6.766104      4.385429
  C      -3.059671     -7.313838      3.111614
  H      -2.231807     -7.596499      5.082906
  H      -1.449628     -6.291402      4.171549
  H      -3.882720     -7.985603      3.388601
  H      -2.339685     -7.883383      2.500637
  H      -6.940333     -6.885897      1.765568
  H      -5.965718     -7.628097      3.052182
  H      -4.999777     -5.827106      0.761246
  H      -4.621484     -7.555661      0.982390
  H      -2.096017     -3.502438      0.911840
  H      -3.716995     -3.988422      0.403299
  H      -1.678364     -5.505116      2.118270
  H      -2.393118     -6.045929      0.579394
  C      -3.653470     -2.038872      2.467495
  C      -2.508309     -1.221817      2.359360
  C      -2.600004      0.163000      2.476609
  C      -3.844565      0.741710      2.694143
  F      -3.922921      2.080382      2.855161
  C      -5.010612     -0.031832      2.781832
  C      -6.337785      0.534990      3.040606
  O      -7.315138     -0.120248      3.399638
  C      -6.651583      2.003928      2.722374
  O      -6.708590      2.399793      1.584082
  C      -7.012157      2.862940      3.956835
  O      -6.694960      2.549932      5.068272
  Cl     -7.843643      4.360425      3.551768
  C      -4.888629     -1.422529      2.649212
  C      -7.360558     -5.306836      3.921561
  C      -8.192296     -6.359741      4.390374
  C      -9.250290     -6.147240      5.277398
  C      -9.531798     -4.867530      5.712800
  F     -10.491088     -4.622763      6.607386
  C      -8.780738     -3.783095      5.187313
  C      -8.986254     -2.493881      5.624789
  O      -9.132020     -1.412910      5.948785
  C      -5.020107      0.083652      6.718208
  O      -5.370201     -2.710499      5.811462
  C      -5.695181     -0.552520      7.908054
  O      -6.858669     -0.473367      8.160502
  Cl     -4.566649     -1.475320      8.990533
  C      -7.732264     -3.999226      4.258643
  C      -3.432232     -5.667898      6.378287
  C      -2.321637     -5.331104      7.175832
  C      -2.490994     -5.013518      8.522230
  C      -3.766996     -5.023164      9.077749
  F      -3.904429     -4.665681     10.368761
  C      -4.887369     -5.425713      8.332677
  C      -6.284278     -5.465109      8.794200
  O      -7.152435     -6.161029      8.274917
  C      -6.834804     -4.599699      9.933965
  O      -6.650750     -4.813549     11.105207
  C      -7.845454     -3.533794      9.407564
  O      -8.018904     -3.311183      8.241782
  Cl     -8.665956     -2.668996     10.697716
  C      -4.681646     -5.772239      6.987962
  H      -1.527721     -1.679414      2.218624
  H      -1.714731      0.796887      2.429478
  H      -5.794797     -2.025059      2.684073
  H      -7.976107     -7.384882      4.089739
  H      -9.840649     -6.980443      5.658701
  H      -7.197756     -3.143255      3.856470
  H      -1.328729     -5.265769      6.727958
  H      -1.645488     -4.725206      9.147147
  H      -5.545994     -6.074919      6.396234
  N      -5.010092     -3.485225      4.969875
  N      -3.774283      0.194822      6.507312
  H      -5.751365      0.512161      6.017463
  H      -3.239269     -0.260828      7.266645
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443239221571
  N      -3.582085     -3.447781      2.448243
  C      -2.995082     -4.051233      1.239113
  C      -2.596007     -5.492525      1.518693
  N      -3.640272     -6.189044      2.321576
  C      -4.820219     -6.609550      1.514540
  C      -6.051725     -6.737363      2.405712
  N      -6.191033     -5.509014      3.202174
  Mo     -4.436609     -4.662648      3.761471
  N      -3.374433     -5.806647      4.979201
  C      -2.423808     -6.759531      4.390415
  C      -3.057119     -7.309364      3.116003
  H      -2.230367     -7.590068      5.087456
  H      -1.450220     -6.282669      4.178117
  H      -3.878395     -7.983240      3.393138
  H      -2.335500     -7.877562      2.505757
  H      -6.937577     -6.889612      1.766107
  H      -5.963137     -7.628883      3.053894
  H      -4.997264     -5.827890      0.762656
  H      -4.616196     -7.555522      0.985235
  H      -2.099142     -3.497301      0.915017
  H      -3.719003     -3.986663      0.405856
  H      -1.678758     -5.498105      2.123768
  H      -2.390459     -6.041430      0.584417
  C      -3.658342     -2.035176      2.469593
  C      -2.514142     -1.216775      2.362098
  C      -2.607440      0.168151      2.477992
  C      -3.852923      0.745603      2.693252
  F      -3.933490      2.084600      2.851832
  C      -5.017968     -0.029175      2.781162
  C      -6.346790      0.534932      3.039913
  O      -7.322694     -0.122309      3.399115
  C      -6.661707      2.003119      2.721595
  O      -6.724486      2.397909      1.583167
  C      -7.011496      2.865089      3.957312
  O      -6.682941      2.555354      5.066647
  Cl     -7.847865      4.361012      3.556758
  C      -4.894562     -1.419813      2.650161
  C      -7.364458     -5.311502      3.918839
  C      -8.195763     -6.368098      4.380150
  C      -9.258399     -6.161702      5.262899
  C      -9.545817     -4.884507      5.701715
  F     -10.510052     -4.645288      6.592193
  C      -8.794534     -3.796120      5.184110
  C      -9.009703     -2.509126      5.624779
  O      -9.162919     -1.431033      5.955106
  C      -4.981359      0.094810      6.714809
  O      -5.378481     -2.705934      5.809743
  C      -5.662709     -0.559757      7.890128
  O      -6.827534     -0.482506      8.137295
  Cl     -4.540191     -1.492745      8.968440
  C      -7.740411     -4.005733      4.260095
  C      -3.435062     -5.666334      6.382462
  C      -2.321852     -5.343180      7.182577
  C      -2.489869     -5.030057      8.530291
  C      -3.766403     -5.030493      9.084656
  F      -3.902662     -4.677599     10.377184
  C      -4.889201     -5.420258      8.336613
  C      -6.286222     -5.455740      8.797796
  O      -7.155259     -6.150607      8.278033
  C      -6.835045     -4.586252      9.934901
  O      -6.650324     -4.795417     11.106796
  C      -7.843689     -3.521261      9.403855
  O      -8.013035     -3.301196      8.237271
  Cl     -8.667900     -2.654159     10.691167
  C      -4.685713     -5.762064      6.990723
  H      -1.532807     -1.673377      2.223047
  H      -1.722750      0.802882      2.431460
  H      -5.800080     -2.023219      2.686101
  H      -7.976075     -7.391367      4.075919
  H      -9.848283     -6.997950      5.638361
  H      -7.206126     -3.146596      3.864227
  H      -1.327681     -5.285822      6.736531
  H      -1.642682     -4.752535      9.157857
  H      -5.552196     -6.055925      6.397730
  N      -5.015426     -3.481224      4.970169
  N      -3.734098      0.198378      6.508988
  H      -5.707538      0.546543      6.023178
  H      -3.203652     -0.278153      7.258693
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443400647282
  N      -3.587605     -3.443770      2.447099
  C      -2.998619     -4.047479      1.238855
  C      -2.595239     -5.486728      1.521231
  N      -3.637752     -6.185430      2.325104
  C      -4.815481     -6.610832      1.517721
  C      -6.046728     -6.739222      2.409418
  N      -6.188214     -5.509332      3.203462
  Mo     -4.435204     -4.658559      3.764256
  N      -3.374197     -5.801579      4.984303
  C      -2.418811     -6.749831      4.394684
  C      -3.050642     -7.303073      3.120524
  H      -2.221549     -7.580307      5.090797
  H      -1.447251     -6.268980      4.182710
  H      -3.869457     -7.979037      3.399966
  H      -2.328494     -7.870118      2.509920
  H      -6.933117     -6.896196      1.771778
  H      -5.955746     -7.628450      3.060553
  H      -4.994164     -5.830981      0.764374
  H      -4.608462     -7.557027      0.990217
  H      -2.104697     -3.490711      0.914183
  H      -3.723524     -3.985999      0.406310
  H      -1.677963     -5.488485      2.126252
  H      -2.388022     -6.036794      0.588003
  C      -3.666103     -2.031279      2.468043
  C      -2.524569     -1.209622      2.359344
  C      -2.622195      0.175330      2.471512
  C      -3.869275      0.749920      2.684086
  F      -3.954252      2.089387      2.837606
  C      -5.031877     -0.027874      2.775121
  C      -6.363503      0.530510      3.034606
  O      -7.335307     -0.130670      3.397447
  C      -6.682217      1.997509      2.718839
  O      -6.762768      2.390847      1.580899
  C      -7.011620      2.862898      3.958141
  O      -6.668003      2.554245      5.063843
  Cl     -7.848358      4.361864      3.567781
  C      -4.904506     -1.418718      2.647360
  C      -7.363354     -5.313176      3.918163
  C      -8.194081     -6.371103      4.377519
  C      -9.257874     -6.166277      5.259418
  C      -9.547936     -4.890144      5.699567
  F     -10.512485     -4.652930      6.589912
  C      -8.796895     -3.800430      5.182989
  C      -9.016537     -2.514485      5.625981
  O      -9.173775     -1.439871      5.963208
  C      -4.936336      0.113146      6.714846
  O      -5.383763     -2.698981      5.806623
  C      -5.625333     -0.553950      7.878423
  O      -6.794418     -0.481503      8.110173
  Cl     -4.510204     -1.477916      8.967518
  C      -7.741601     -4.008365      4.260863
  C      -3.438172     -5.668089      6.387716
  C      -2.325247     -5.365350      7.196490
  C      -2.496971     -5.062619      8.546339
  C      -3.776311     -5.053569      9.094376
  F      -3.916418     -4.711385     10.389452
  C      -4.899230     -5.425412      8.337184
  C      -6.297866     -5.459614      8.795202
  O      -7.164901     -6.155904      8.273507
  C      -6.848438     -4.583891      9.926759
  O      -6.666827     -4.787660     11.100008
  C      -7.846488     -3.513350      9.387990
  O      -8.009889     -3.295820      8.220203
  Cl     -8.664715     -2.632304     10.671155
  C      -4.692903     -5.756089      6.989374
  H      -1.541744     -1.663567      2.221719
  H      -1.739445      0.812695      2.423960
  H      -5.808283     -2.024554      2.685929
  H      -7.973892     -7.394031      4.072776
  H      -9.846349     -7.003877      5.634204
  H      -7.207818     -3.148007      3.866772
  H      -1.327599     -5.316641      6.757344
  H      -1.650122     -4.800947      9.181164
  H      -5.559629     -6.037430      6.390864
  N      -5.016626     -3.475599      4.970531
  N      -3.687692      0.204709      6.513556
  H      -5.656764      0.585818      6.033162
  H      -3.164798     -0.290302      7.256759
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443529760012
  N      -3.589558     -3.439767      2.450400
  C      -2.998491     -4.042967      1.243080
  C      -2.592353     -5.480901      1.526913
  N      -3.634785     -6.181243      2.329538
  C      -4.810874     -6.608422      1.521154
  C      -6.042060     -6.738794      2.412156
  N      -6.185904     -5.509337      3.206368
  Mo     -4.434732     -4.655192      3.768529
  N      -3.375580     -5.798498      4.990567
  C      -2.416932     -6.743015      4.400177
  C      -3.046683     -7.297581      3.125689
  H      -2.217076     -7.573425      5.095652
  H      -1.447000     -6.258788      4.188618
  H      -3.864747     -7.974598      3.404709
  H      -2.323114     -7.863566      2.515780
  H      -6.928070     -6.897194      1.774400
  H      -5.949521     -7.627877      3.063315
  H      -4.990457     -5.828806      0.767788
  H      -4.601734     -7.554305      0.993862
  H      -2.105956     -3.484118      0.918320
  H      -3.723545     -3.983863      0.410527
  H      -1.676061     -5.480355      2.133456
  H      -2.382553     -6.031201      0.594343
  C      -3.672475     -2.027777      2.469391
  C      -2.533873     -1.202301      2.360603
  C      -2.636786      0.182369      2.470806
  C      -3.886252      0.752421      2.681622
  F      -3.977027      2.091994      2.832399
  C      -5.045896     -0.029640      2.773044
  C      -6.379746      0.523979      3.031839
  O      -7.348541     -0.139894      3.397349
  C      -6.700580      1.991194      2.718939
  O      -6.795159      2.383669      1.581884
  C      -7.018374      2.856167      3.960853
  O      -6.661499      2.548553      5.062439
  Cl     -7.863670      4.352562      3.579956
  C      -4.913152     -1.419908      2.646809
  C      -7.363466     -5.314630      3.917200
  C      -8.196484     -6.373778      4.369882
  C      -9.265870     -6.171044      5.245482
  C      -9.559582     -4.895865      5.685771
  F     -10.530290     -4.660565      6.570096
  C      -8.805261     -3.805038      5.176339
  C      -9.029467     -2.520988      5.623346
  O      -9.191732     -1.449180      5.968135
  C      -4.887614      0.123590      6.709731
  O      -5.391413     -2.692506      5.804946
  C      -5.583537     -0.559918      7.860699
  O      -6.754343     -0.490693      8.084759
  Cl     -4.476919     -1.494548      8.947928
  C      -7.744319     -4.010796      4.260677
  C      -3.441389     -5.669538      6.393869
  C      -2.328116     -5.381594      7.207138
  C      -2.500283     -5.085949      8.558468
  C      -3.780600     -5.069386      9.103782
  F      -3.920804     -4.736191     10.401076
  C      -4.904813     -5.426542      8.341380
  C      -6.304570     -5.454009      8.796758
  O      -7.172576     -6.149052      8.275847
  C      -6.853058     -4.572522      9.924662
  O      -6.672982     -4.771301     11.099021
  C      -7.844085     -3.498795      9.379658
  O      -8.005991     -3.285865      8.210662
  Cl     -8.655682     -2.603971     10.657679
  C      -4.698290     -5.750569      6.992248
  H      -1.549334     -1.652971      2.224566
  H      -1.756383      0.822978      2.423116
  H      -5.814638     -2.029109      2.685116
  H      -7.974300     -7.396184      4.064738
  H      -9.856248     -7.009635      5.614977
  H      -7.208874     -3.149320      3.871632
  H      -1.328755     -5.339288      6.771192
  H      -1.652542     -4.836251      9.196892
  H      -5.565946     -6.022171      6.390627
  N      -5.019911     -3.470796      4.971747
  N      -3.638097      0.203301      6.508683
  H      -5.604280      0.620179      6.040153
  H      -3.121557     -0.312415      7.242094
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443662561778
  N      -3.589958     -3.436047      2.452838
  C      -2.997171     -4.038662      1.246328
  C      -2.587859     -5.475090      1.531986
  N      -3.630012     -6.176742      2.333860
  C      -4.804753     -6.606045      1.525013
  C      -6.035531     -6.738526      2.415683
  N      -6.181478     -5.509221      3.209623
  Mo     -4.432600     -4.651977      3.772554
  N      -3.376817     -5.795766      4.997813
  C      -2.414002     -6.735390      4.406213
  C      -3.041055     -7.291512      3.131436
  H      -2.210192     -7.565399      5.101012
  H      -1.446481     -6.246392      4.194615
  H      -3.858620     -7.969369      3.409770
  H      -2.315692     -7.856562      2.522771
  H      -6.921343     -6.898340      1.778104
  H      -5.940892     -7.627178      3.067092
  H      -4.985629     -5.826851      0.771588
  H      -4.593445     -7.551708      0.998142
  H      -2.106297     -3.477514      0.920728
  H      -3.722749     -3.982738      0.413904
  H      -1.672530     -5.471944      2.139954
  H      -2.375561     -6.026087      0.600367
  C      -3.680310     -2.024412      2.468713
  C      -2.545798     -1.193271      2.361355
  C      -2.656567      0.190915      2.470214
  C      -3.909506      0.754381      2.678582
  F      -4.007998      2.093784      2.828388
  C      -5.065277     -0.033667      2.768655
  C      -6.402053      0.513155      3.027834
  O      -7.367158     -0.156033      3.393109
  C      -6.728579      1.980806      2.720384
  O      -6.838197      2.373906      1.584935
  C      -7.028603      2.845063      3.967133
  O      -6.656208      2.536567      5.063661
  Cl     -7.880046      4.341349      3.599839
  C      -4.924504     -1.423163      2.642585
  C      -7.361353     -5.314112      3.915669
  C      -8.196709     -6.372521      4.366193
  C      -9.270376     -6.168091      5.236223
  C      -9.566222     -4.892105      5.672768
  F     -10.541402     -4.655375      6.552105
  C      -8.808935     -3.802369      5.165558
  C      -9.033807     -2.519239      5.615078
  O      -9.199193     -1.449695      5.966128
  C      -4.832886      0.130346      6.705922
  O      -5.399575     -2.686033      5.801543
  C      -5.533612     -0.565629      7.847547
  O      -6.706279     -0.499877      8.062007
  Cl     -4.435456     -1.509650      8.933576
  C      -7.743996     -4.010003      4.255572
  C      -3.446351     -5.671733      6.401018
  C      -2.334519     -5.396088      7.219692
  C      -2.508859     -5.107995      8.572384
  C      -3.790525     -5.087349      9.114024
  F      -3.932612     -4.763994     10.413470
  C      -4.914668     -5.432215      8.345649
  C      -6.315730     -5.454116      8.798226
  O      -7.184912     -6.146668      8.276975
  C      -6.863022     -4.565979      9.921704
  O      -6.691994     -4.763837     11.097636
  C      -7.840485     -3.484322      9.368318
  O      -7.999502     -3.277605      8.197646
  Cl     -8.638815     -2.566860     10.638156
  C      -4.706129     -5.748390      6.995056
  H      -1.558730     -1.639123      2.227981
  H      -1.779562      0.836368      2.423885
  H      -5.822768     -2.037167      2.678599
  H      -7.973009     -7.395941      4.065263
  H      -9.862651     -7.006073      5.604013
  H      -7.206800     -3.149162      3.867923
  H      -1.333238     -5.357176      6.787754
  H      -1.661114     -4.868198      9.214529
  H      -5.573560     -6.011478      6.389421
  N      -5.022442     -3.466280      4.972271
  N      -3.583282      0.191406      6.498216
  H      -5.546441      0.649609      6.051345
  H      -3.072223     -0.342949      7.222225
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443785053007
  N      -3.589285     -3.433312      2.454842
  C      -2.995118     -4.035037      1.248882
  C      -2.583243     -5.470332      1.536043
  N      -3.625044     -6.172810      2.337333
  C      -4.798775     -6.604520      1.528305
  C      -6.029600     -6.739167      2.418365
  N      -6.178273     -5.509673      3.211367
  Mo     -4.432407     -4.649493      3.774754
  N      -3.380065     -5.792925      5.004101
  C      -2.412749     -6.728003      4.412514
  C      -3.035773     -7.285980      3.137088
  H      -2.205026     -7.556884      5.107473
  H      -1.447721     -6.233964      4.201050
  H      -3.853003     -7.964972      3.413475
  H      -2.307437     -7.849857      2.530853
  H      -6.914672     -6.900073      1.780098
  H      -5.933304     -7.627415      3.069977
  H      -4.980847     -5.826022      0.774490
  H      -4.585366     -7.550184      1.002173
  H      -2.105386     -3.472315      0.922622
  H      -3.720610     -3.981809      0.416086
  H      -1.668875     -5.464895      2.145448
  H      -2.368582     -6.022020      0.605377
  C      -3.686931     -2.022208      2.468035
  C      -2.555826     -1.186081      2.362492
  C      -2.673266      0.197441      2.472781
  C      -3.929019      0.754411      2.681986
  F      -4.033888      2.093232      2.834638
  C      -5.081198     -0.039231      2.770568
  C      -6.419402      0.501191      3.033456
  O      -7.381566     -0.173696      3.395644
  C      -6.752721      1.969146      2.731667
  O      -6.877416      2.363368      1.598256
  C      -7.038827      2.829298      3.983532
  O      -6.651661      2.517241      5.073609
  Cl     -7.898771      4.324166      3.632362
  C      -4.933648     -1.427414      2.641011
  C      -7.360129     -5.313757      3.913074
  C      -8.194511     -6.371522      4.367063
  C      -9.271044     -6.164696      5.233002
  C      -9.570055     -4.886840      5.661947
  F     -10.548101     -4.647607      6.537793
  C      -8.813485     -3.798346      5.151516
  C      -9.039086     -2.515015      5.599247
  O      -9.208615     -1.446500      5.951925
  C      -4.777758      0.135337      6.697805
  O      -5.414168     -2.679637      5.793745
  C      -5.484476     -0.574218      7.828478
  O      -6.658811     -0.513015      8.034800
  Cl     -4.394004     -1.535208      8.907565
  C      -7.746451     -4.008867      4.244916
  C      -3.453478     -5.671169      6.406969
  C      -2.343454     -5.400082      7.229000
  C      -2.519618     -5.117262      8.582567
  C      -3.802152     -5.097143      9.121773
  F      -3.946210     -4.780768     10.422670
  C      -4.925413     -5.436080      8.349486
  C      -6.327421     -5.453727      8.799485
  O      -7.197748     -6.144942      8.279328
  C      -6.873907     -4.558439      9.918045
  O      -6.710643     -4.753696     11.095588
  C      -7.839992     -3.470739      9.356379
  O      -8.001304     -3.274264      8.184049
  Cl     -8.621283     -2.528311     10.617527
  C      -4.715053     -5.747280      6.998061
  H      -1.566806     -1.627642      2.229726
  H      -1.799368      0.847226      2.427853
  H      -5.829029     -2.045782      2.674393
  H      -7.967505     -7.396409      4.073299
  H      -9.863002     -7.001859      5.603102
  H      -7.210346     -3.149011      3.854026
  H      -1.341167     -5.360678      6.799334
  H      -1.672133     -4.881676      9.226554
  H      -5.581671     -6.006099      6.389416
  N      -5.029537     -3.462252      4.969506
  N      -3.528694      0.175733      6.479718
  H      -5.488757      0.678704      6.059956
  H      -3.023530     -0.379009      7.192607
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443891966816
  N      -3.586209     -3.430670      2.455210
  C      -2.988419     -4.031844      1.251182
  C      -2.575597     -5.466494      1.540655
  N      -3.618674     -6.168296      2.340556
  C      -4.791222     -6.600689      1.529813
  C      -6.023609     -6.736558      2.417634
  N      -6.174873     -5.507089      3.210658
  Mo     -4.432021     -4.646203      3.775411
  N      -3.385701     -5.790071      5.010494
  C      -2.413843     -6.721592      4.420351
  C      -3.031312     -7.280842      3.143140
  H      -2.203536     -7.549386      5.115790
  H      -1.450619     -6.223299      4.210355
  H      -3.849058     -7.960550      3.416113
  H      -2.299545     -7.843977      2.540350
  H      -6.907237     -6.897476      1.777438
  H      -5.927688     -7.624738      3.069240
  H      -4.972552     -5.822101      0.775956
  H      -4.576407     -7.546190      1.003946
  H      -2.098625     -3.468214      0.926293
  H      -3.711672     -3.980863      0.416202
  H      -1.662727     -5.459685      2.152322
  H      -2.358267     -6.019328      0.611333
  C      -3.691702     -2.019720      2.465392
  C      -2.564473     -1.177649      2.364209
  C      -2.690073      0.205158      2.475702
  C      -3.949474      0.755087      2.682281
  F      -4.061486      2.093144      2.837670
  C      -5.098154     -0.044403      2.765545
  C      -6.439098      0.488759      3.028849
  O      -7.399292     -0.192638      3.384891
  C      -6.779917      1.957989      2.738907
  O      -6.911886      2.359426      1.608886
  C      -7.057537      2.809091      3.999452
  O      -6.659146      2.490573      5.084285
  Cl     -7.925254      4.303402      3.666642
  C      -4.942290     -1.431502      2.633018
  C      -7.358489     -5.311065      3.909184
  C      -8.190351     -6.368536      4.368116
  C      -9.268023     -6.159817      5.232174
  C      -9.569890     -4.880379      5.654671
  F     -10.548939     -4.639553      6.529049
  C      -8.815750     -3.792370      5.139626
  C      -9.042760     -2.508590      5.584957
  O      -9.218660     -1.441188      5.937965
  C      -4.724585      0.131492      6.691918
  O      -5.426833     -2.674283      5.785588
  C      -5.431704     -0.586279      7.816848
  O      -6.606625     -0.528820      8.018316
  Cl     -4.343626     -1.563651      8.883837
  C      -7.747925     -4.005411      4.234333
  C      -3.464306     -5.670148      6.413042
  C      -2.356028     -5.403030      7.238640
  C      -2.534194     -5.124948      8.592991
  C      -3.817744     -5.105323      9.129383
  F      -3.964456     -4.795257     10.431600
  C      -4.939848     -5.439009      8.353283
  C      -6.342411     -5.452613      8.801455
  O      -7.215184     -6.139567      8.279951
  C      -6.886302     -4.553816      9.919065
  O      -6.735976     -4.755975     11.097235
  C      -7.834244     -3.452384      9.353611
  O      -8.000688     -3.265957      8.180391
  Cl     -8.586054     -2.480247     10.609320
  C      -4.727752     -5.745362      7.000930
  H      -1.572793     -1.614063      2.234633
  H      -1.819746      0.859994      2.434712
  H      -5.834428     -2.054704      2.660619
  H      -7.960539     -7.394635      4.080600
  H      -9.858514     -6.996487      5.605628
  H      -7.213664     -3.146139      3.839465
  H      -1.352761     -5.363234      6.811270
  H      -1.687002     -4.893061      9.238665
  H      -5.593528     -5.999592      6.389154
  N      -5.035898     -3.458115      4.965752
  N      -3.478414      0.147385      6.454081
  H      -5.435042      0.694839      6.073155
  H      -2.974348     -0.424012      7.154662
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.443967048823
  N      -3.586949     -3.426888      2.456428
  C      -2.984912     -4.027258      1.254106
  C      -2.571534     -5.461667      1.544951
  N      -3.615333     -6.163511      2.343525
  C      -4.786088     -6.598038      1.530878
  C      -6.020154     -6.735415      2.416427
  N      -6.175062     -5.505208      3.207830
  Mo     -4.435454     -4.642172      3.775402
  N      -3.391327     -5.784851      5.014017
  C      -2.415880     -6.714441      4.426764
  C      -3.028447     -7.275189      3.147939
  H      -2.205033     -7.541452      5.122972
  H      -1.453258     -6.213906      4.219177
  H      -3.845594     -7.956688      3.418173
  H      -2.293448     -7.836962      2.547826
  H      -6.902186     -6.898235      1.774497
  H      -5.924299     -7.622914      3.068900
  H      -4.966923     -5.819936      0.776396
  H      -4.569279     -7.543444      1.005713
  H      -2.094291     -3.463200      0.932111
  H      -3.704978     -3.976829      0.416349
  H      -1.659648     -5.453700      2.158075
  H      -2.352163     -6.014865      0.616373
  C      -3.696264     -2.016423      2.465550
  C      -2.570864     -1.171460      2.366269
  C      -2.699975      0.211016      2.478072
  C      -3.961022      0.757368      2.683447
  F      -4.076477      2.095069      2.840286
  C      -5.107682     -0.045145      2.764949
  C      -6.449585      0.483784      3.029161
  O      -7.409829     -0.200973      3.379295
  C      -6.794075      1.953225      2.745432
  O      -6.932737      2.358908      1.617797
  C      -7.063350      2.798296      4.011054
  O      -6.655610      2.473250      5.089780
  Cl     -7.934086      4.293191      3.693171
  C      -4.948380     -1.431503      2.631467
  C      -7.359244     -5.311435      3.907185
  C      -8.182551     -6.371451      4.375114
  C      -9.258025     -6.164784      5.242142
  C      -9.565676     -4.884919      5.659047
  F     -10.542123     -4.645343      6.536452
  C      -8.820758     -3.794945      5.134855
  C      -9.054604     -2.510188      5.572666
  O      -9.238630     -1.442929      5.921443
  C      -4.677357      0.130714      6.684284
  O      -5.447012     -2.667032      5.774428
  C      -5.392413     -0.597067      7.797448
  O      -6.569107     -0.544204      7.992112
  Cl     -4.309356     -1.588670      8.857873
  C      -7.755488     -4.006182      4.225305
  C      -3.473696     -5.666154      6.416204
  C      -2.366098     -5.403297      7.244690
  C      -2.546195     -5.130114      8.599757
  C      -3.830728     -5.110608      9.133854
  F      -3.979636     -4.805582     10.437199
  C      -4.951811     -5.439256      8.354562
  C      -6.355237     -5.451596      8.799939
  O      -7.228206     -6.137107      8.276634
  C      -6.898385     -4.549409      9.915266
  O      -6.753918     -4.753437     11.093841
  C      -7.837552     -3.440929      9.347877
  O      -8.015909     -3.265220      8.174829
  Cl     -8.564857     -2.448834     10.602400
  C      -4.738215     -5.740824      7.001444
  H      -1.577867     -1.605321      2.238225
  H      -1.831348      0.868158      2.438874
  H      -5.838880     -2.057143      2.657874
  H      -7.946919     -7.397509      4.092270
  H      -9.841763     -7.002928      5.622833
  H      -7.228024     -3.145804      3.823648
  H      -1.362161     -5.363813      6.818962
  H      -1.699642     -4.902001      9.247637
  H      -5.603177     -5.990961      6.386855
  N      -5.047829     -3.453067      4.960771
  N      -3.433167      0.125423      6.435400
  H      -5.384313      0.718121      6.081080
  H      -2.935162     -0.467532      7.122206
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444017806578
  N      -3.585800     -3.424903      2.453967
  C      -2.976788     -4.025101      1.255396
  C      -2.564488     -5.459632      1.548852
  N      -3.610583     -6.160103      2.345320
  C      -4.779085     -6.594624      1.528940
  C      -6.016288     -6.732500      2.410202
  N      -6.174871     -5.501924      3.200919
  Mo     -4.438211     -4.638782      3.772635
  N      -3.398337     -5.780810      5.016407
  C      -2.420057     -6.710462      4.433686
  C      -3.026510     -7.271809      3.151997
  H      -2.211503     -7.537101      5.131032
  H      -1.456629     -6.209742      4.230234
  H      -3.843928     -7.954507      3.418362
  H      -2.288265     -7.832721      2.555111
  H      -6.895819     -6.896378      1.765101
  H      -5.922446     -7.619664      3.063390
  H      -4.957353     -5.816148      0.774196
  H      -4.560937     -7.539768      1.003948
  H      -2.083987     -3.461241      0.938935
  H      -3.691225     -3.974644      0.412844
  H      -1.654046     -5.451359      2.164118
  H      -2.342909     -6.013728      0.621386
  C      -3.697980     -2.014476      2.461474
  C      -2.574781     -1.166253      2.365151
  C      -2.708086      0.215870      2.477119
  C      -3.970997      0.758851      2.679923
  F      -4.089807      2.096067      2.837998
  C      -5.115980     -0.046492      2.757445
  C      -6.459897      0.477808      3.019873
  O      -7.420484     -0.211135      3.361410
  C      -6.808257      1.948470      2.749929
  O      -6.948365      2.365051      1.626452
  C      -7.079629      2.780672      4.024712
  O      -6.669988      2.446252      5.100335
  Cl     -7.954160      4.276019      3.721965
  C      -4.952472     -1.432450      2.623227
  C      -7.359329     -5.311526      3.902257
  C      -8.174561     -6.374237      4.377458
  C      -9.247924     -6.170085      5.247530
  C      -9.561426     -4.890141      5.660071
  F     -10.535875     -4.652390      6.539724
  C      -8.825031     -3.797883      5.128156
  C      -9.068668     -2.511816      5.556515
  O      -9.265243     -1.444541      5.898011
  C      -4.641773      0.131432      6.685312
  O      -5.459364     -2.663584      5.765617
  C      -5.353742     -0.596013      7.799155
  O      -6.530296     -0.547897      7.990947
  Cl     -4.266178     -1.590425      8.853785
  C      -7.761053     -4.006954      4.215808
  C      -3.485550     -5.663840      6.418561
  C      -2.378189     -5.409001      7.250870
  C      -2.560095     -5.140360      8.606584
  C      -3.845831     -5.117021      9.137714
  F      -3.996885     -4.816409     10.442090
  C      -4.966512     -5.436782      8.354683
  C      -6.370652     -5.445423      8.797774
  O      -7.246110     -6.123187      8.267999
  C      -6.908650     -4.547755      9.919524
  O      -6.773214     -4.768174     11.096267
  C      -7.829343     -3.419618      9.360370
  O      -8.023759     -3.250764      8.189341
  Cl     -8.513667     -2.404628     10.621207
  C      -4.751650     -5.733723      7.000523
  H      -1.580057     -1.597012      2.239847
  H      -1.841273      0.875518      2.440838
  H      -5.841181     -2.060762      2.646973
  H      -7.934034     -7.399807      4.097207
  H      -9.825225     -7.009789      5.634550
  H      -7.239683     -3.145203      3.808712
  H      -1.373239     -5.373296      6.827348
  H      -1.713949     -4.918774      9.257281
  H      -5.616333     -5.977058      6.382858
  N      -5.056371     -3.449180      4.954229
  N      -3.402763      0.106142      6.414127
  H      -5.348707      0.730381      6.096485
  H      -2.900888     -0.498366      7.087749
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444039780184
  N      -3.590658     -3.422266      2.454939
  C      -2.978466     -4.022272      1.257843
  C      -2.565824     -5.456655      1.551753
  N      -3.612096     -6.158231      2.347086
  C      -4.778698     -6.594164      1.528796
  C      -6.017022     -6.733501      2.408153
  N      -6.178316     -5.503127      3.198546
  Mo     -4.443120     -4.636808      3.772601
  N      -3.400032     -5.775549      5.016468
  C      -2.421552     -6.706254      4.435788
  C      -3.027154     -7.268945      3.154039
  H      -2.214960     -7.532685      5.133990
  H      -1.457221     -6.206844      4.233533
  H      -3.843636     -7.952647      3.420774
  H      -2.288375     -7.829320      2.557302
  H      -6.895392     -6.899095      1.761885
  H      -5.923006     -7.620515      3.061595
  H      -4.956692     -5.815801      0.773818
  H      -4.558699     -7.538970      1.003940
  H      -2.084968     -3.458148      0.944024
  H      -3.690804     -3.971335      0.413622
  H      -1.655748     -5.447825      2.167546
  H      -2.343295     -6.010355      0.624252
  C      -3.700017     -2.011709      2.463398
  C      -2.575370     -1.165568      2.366660
  C      -2.705652      0.216857      2.477515
  C      -3.967422      0.762686      2.679064
  F      -4.083759      2.100273      2.835368
  C      -5.113895     -0.040387      2.756788
  C      -6.457507      0.486530      3.015798
  O      -7.420220     -0.200207      3.355693
  C      -6.802132      1.957572      2.745373
  O      -6.941462      2.374819      1.621966
  C      -7.070835      2.790560      4.019947
  O      -6.663097      2.453801      5.095511
  Cl     -7.938938      4.289825      3.717068
  C      -4.953435     -1.426955      2.624807
  C      -7.362711     -5.316561      3.901857
  C      -8.173621     -6.382659      4.376946
  C      -9.246566     -6.183527      5.248472
  C      -9.564363     -4.905260      5.662699
  F     -10.538837     -4.671696      6.543100
  C      -8.832201     -3.809963      5.131155
  C      -9.082904     -2.524790      5.558508
  O      -9.284875     -1.458139      5.898745
  C      -4.632681      0.127848      6.682526
  O      -5.470253     -2.661111      5.762063
  C      -5.348933     -0.603450      7.790892
  O      -6.525876     -0.557293      7.982334
  Cl     -4.262713     -1.600030      8.845705
  C      -7.768174     -4.013662      4.217361
  C      -3.486727     -5.658506      6.418773
  C      -2.378528     -5.405628      7.250866
  C      -2.560020     -5.138432      8.606797
  C      -3.845611     -5.114714      9.138485
  F      -3.995574     -4.815877     10.443422
  C      -4.966911     -5.432934      8.355702
  C      -6.371101     -5.443611      8.799265
  O      -7.245087     -6.123155      8.269278
  C      -6.908530     -4.546448      9.921574
  O      -6.770331     -4.767523     11.097852
  C      -7.831512     -3.418373      9.365586
  O      -8.034695     -3.252069      8.195857
  Cl     -8.507457     -2.401968     10.630560
  C      -4.752480     -5.728309      7.001115
  H      -1.581280     -1.597989      2.241952
  H      -1.837322      0.874474      2.441033
  H      -5.843366     -2.053368      2.649907
  H      -7.929619     -7.406789      4.094742
  H      -9.820177     -7.025599      5.635833
  H      -7.249555     -3.149731      3.811324
  H      -1.373722     -5.370837      6.826981
  H      -1.713954     -4.918399      9.258175
  H      -5.617429     -5.971140      6.383668
  N      -5.064182     -3.447396      4.952781
  N      -3.394044      0.096676      6.410455
  H      -5.335091      0.736434      6.096776
  H      -2.896729     -0.518631      7.077673
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444060828348
  N      -3.593353     -3.421346      2.453156
  C      -2.980112     -4.022033      1.256828
  C      -2.567514     -5.456314      1.551197
  N      -3.613450     -6.158704      2.346503
  C      -4.779129     -6.595908      1.527871
  C      -6.017557     -6.735992      2.406835
  N      -6.180506     -5.505520      3.196297
  Mo     -4.445754     -4.635872      3.770279
  N      -3.399473     -5.771428      5.014013
  C      -2.421571     -6.703913      4.435340
  C      -3.027249     -7.268068      3.153792
  H      -2.217807     -7.530250      5.134513
  H      -1.456031     -6.206663      4.233936
  H      -3.842700     -7.952530      3.421793
  H      -2.288495     -7.828135      2.556738
  H      -6.895519     -6.903607      1.760499
  H      -5.922486     -7.622521      3.060887
  H      -4.957588     -5.818043      0.772447
  H      -4.558041     -7.540679      1.003379
  H      -2.086181     -3.458150      0.944078
  H      -3.691825     -3.970514      0.412213
  H      -1.657290     -5.447117      2.166747
  H      -2.345068     -6.009908      0.623570
  C      -3.699422     -2.010680      2.462910
  C      -2.573874     -1.166265      2.363564
  C      -2.701419      0.216366      2.474456
  C      -3.961745      0.764502      2.678669
  F      -4.075848      2.102257      2.834351
  C      -5.109086     -0.036934      2.759199
  C      -6.452453      0.491204      3.017402
  O      -7.415569     -0.194683      3.356804
  C      -6.794595      1.962305      2.746620
  O      -6.932718      2.380233      1.623267
  C      -7.064625      2.795578      4.020242
  O      -6.662993      2.457046      5.097036
  Cl     -7.926639      4.298260      3.714674
  C      -4.951449     -1.423837      2.627729
  C      -7.363882     -5.321966      3.902409
  C      -8.171494     -6.390920      4.377018
  C      -9.243743     -6.196125      5.250301
  C      -9.564654     -4.919229      5.666360
  F     -10.539207     -4.688847      6.547408
  C      -8.835737     -3.821518      5.135089
  C      -9.094650     -2.536862      5.559665
  O      -9.303044     -1.470191      5.895676
  C      -4.634443      0.131775      6.685580
  O      -5.469752     -2.660526      5.761068
  C      -5.348832     -0.598453      7.795743
  O      -6.525145     -0.554157      7.988942
  Cl     -4.258833     -1.589145      8.853024
  C      -7.771904     -4.020616      4.220391
  C      -3.487464     -5.655126      6.416584
  C      -2.379644     -5.405869      7.250347
  C      -2.562548     -5.138768      8.605961
  C      -3.848814     -5.111913      9.136040
  F      -3.999315     -4.812707     10.440773
  C      -4.970037     -5.427165      8.351817
  C      -6.374922     -5.437846      8.794215
  O      -7.248303     -6.115054      8.260295
  C      -6.910575     -4.545356      9.920816
  O      -6.772040     -4.773540     11.095747
  C      -7.831518     -3.412830      9.371101
  O      -8.039174     -3.244647      8.202663
  Cl     -8.499076     -2.397258     10.642027
  C      -4.754055     -5.722379      6.997337
  H      -1.580600     -1.599915      2.236381
  H      -1.831829      0.872140      2.435587
  H      -5.842403     -2.048684      2.655954
  H      -7.925086     -7.413663      4.092004
  H      -9.814337     -7.040078      5.638026
  H      -7.256290     -3.154757      3.814588
  H      -1.374145     -5.373985      6.827894
  H      -1.717519     -4.921074      9.259481
  H      -5.618767     -5.964221      6.379196
  N      -5.065954     -3.445659      4.949528
  N      -3.396392      0.099413      6.410728
  H      -5.334587      0.740046      6.097422
  H      -2.897375     -0.517807      7.075024
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444077061944
  N      -3.596338     -3.420630      2.452801
  C      -2.981843     -4.021627      1.257212
  C      -2.568232     -5.455331      1.552214
  N      -3.613930     -6.159025      2.346888
  C      -4.778205     -6.598120      1.527555
  C      -6.016812     -6.739777      2.405955
  N      -6.182002     -5.509233      3.194485
  Mo     -4.448331     -4.635804      3.769133
  N      -3.398723     -5.767387      5.013074
  C      -2.420895     -6.700746      4.435832
  C      -3.026573     -7.266805      3.155093
  H      -2.218208     -7.526367      5.136163
  H      -1.455092     -6.204215      4.234157
  H      -3.841355     -7.951495      3.424541
  H      -2.287828     -7.827011      2.558127
  H      -6.894268     -6.909385      1.759445
  H      -5.920248     -7.625878      3.060415
  H      -4.957409     -5.820681      0.771863
  H      -4.555199     -7.542668      1.003423
  H      -2.088197     -3.457193      0.944774
  H      -3.693422     -3.970771      0.412482
  H      -1.658329     -5.445257      2.168187
  H      -2.344931     -6.008782      0.624675
  C      -3.701158     -2.009795      2.462596
  C      -2.574806     -1.166697      2.361904
  C      -2.700467      0.216065      2.472687
  C      -3.959809      0.765962      2.678139
  F      -4.072231      2.103872      2.833704
  C      -5.108040     -0.034016      2.759863
  C      -6.451146      0.496017      3.017658
  O      -7.415199     -0.189019      3.355726
  C      -6.790282      1.968346      2.749307
  O      -6.929928      2.388051      1.626751
  C      -7.057656      2.800460      4.024537
  O      -6.659892      2.458240      5.101953
  Cl     -7.911746      4.308489      3.720176
  C      -4.952400     -1.421283      2.628512
  C      -7.364706     -5.327545      3.901840
  C      -8.170849     -6.397542      4.376982
  C      -9.242575     -6.204059      5.251213
  C      -9.564797     -4.927524      5.667503
  F     -10.539068     -4.698129      6.549187
  C      -8.837536     -3.829044      5.135445
  C      -9.099817     -2.544638      5.559199
  O      -9.311101     -1.477449      5.892112
  C      -4.633374      0.128812      6.685431
  O      -5.473890     -2.660301      5.758882
  C      -5.345724     -0.600670      7.797353
  O      -6.521570     -0.556636      7.992854
  Cl     -4.253878     -1.589359      8.854765
  C      -7.774333     -4.026722      4.220034
  C      -3.487659     -5.650693      6.415605
  C      -2.380900     -5.401216      7.250346
  C      -2.565332     -5.134292      8.605705
  C      -3.852161     -5.107744      9.134487
  F      -4.003548     -4.808377     10.439001
  C      -4.972694     -5.423037      8.349073
  C      -6.378177     -5.434461      8.790400
  O      -7.250637     -6.111105      8.254723
  C      -6.912857     -4.544174      9.919086
  O      -6.773980     -4.776630     11.093196
  C      -7.832009     -3.408035      9.374116
  O      -8.046449     -3.238317      8.207025
  Cl     -8.487759     -2.389737     10.649122
  C      -4.754823     -5.718416      6.995042
  H      -1.582071     -1.601288      2.233785
  H      -1.829888      0.870482      2.432723
  H      -5.844277     -2.044714      2.658156
  H      -7.923437     -7.419987      4.091666
  H      -9.811772     -7.048609      5.639703
  H      -7.260002     -3.160413      3.813563
  H      -1.374908     -5.369249      6.829026
  H      -1.721438     -4.916376      9.260609
  H      -5.618894     -5.961326      6.376434
  N      -5.069210     -3.445705      4.947806
  N      -3.396354      0.090947      6.405736
  H      -5.331465      0.739011      6.097427
  H      -2.898168     -0.529588      7.067679
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444094492050
  N      -3.594951     -3.419360      2.452963
  C      -2.980568     -4.021049      1.257579
  C      -2.566508     -5.454284      1.553205
  N      -3.612447     -6.158930      2.347044
  C      -4.776254     -6.598964      1.527726
  C      -6.014826     -6.741640      2.406253
  N      -6.181404     -5.511360      3.194510
  Mo     -4.447976     -4.634748      3.767923
  N      -3.397205     -5.763875      5.012722
  C      -2.419109     -6.697596      4.436635
  C      -3.024619     -7.265356      3.156502
  H      -2.216966     -7.522428      5.138027
  H      -1.453489     -6.201009      4.234479
  H      -3.839244     -7.949809      3.426974
  H      -2.285719     -7.825969      2.560067
  H      -6.892129     -6.912158      1.759772
  H      -5.916918     -7.627710      3.060561
  H      -4.956164     -5.821699      0.772008
  H      -4.552260     -7.543375      1.003681
  H      -2.087531     -3.456398      0.944089
  H      -3.692951     -3.971199      0.413530
  H      -1.657283     -5.443706      2.170162
  H      -2.342084     -6.007712      0.625892
  C      -3.701605     -2.008730      2.461940
  C      -2.576581     -1.164141      2.359360
  C      -2.704224      0.218363      2.470611
  C      -3.964035      0.766308      2.678612
  F      -4.078373      2.103930      2.835367
  C      -5.110939     -0.035407      2.761584
  C      -6.454923      0.492631      3.020406
  O      -7.418031     -0.194298      3.357124
  C      -6.794082      1.965820      2.754963
  O      -6.935631      2.387227      1.633383
  C      -7.059366      2.795680      4.031863
  O      -6.665559      2.449799      5.109396
  Cl     -7.907576      4.307984      3.729577
  C      -4.953409     -1.422215      2.629237
  C      -7.363445     -5.330619      3.902275
  C      -8.169983     -6.401461      4.375351
  C      -9.241657     -6.209738      5.250039
  C      -9.563604     -4.933963      5.668745
  F     -10.538022     -4.705981      6.550959
  C      -8.836528     -3.834454      5.138376
  C      -9.102365     -2.551277      5.564020
  O      -9.317798     -1.484456      5.895579
  C      -4.622145      0.129701      6.682622
  O      -5.469315     -2.658449      5.758773
  C      -5.327946     -0.599583      7.798994
  O      -6.502890     -0.556671      8.000357
  Cl     -4.230159     -1.587277      8.851166
  C      -7.773307     -4.030397      4.223190
  C      -3.490116     -5.648584      6.415106
  C      -2.386005     -5.401960      7.253701
  C      -2.574298     -5.136028      8.608725
  C      -3.862783     -5.107382      9.133306
  F      -4.017293     -4.808435     10.437440
  C      -4.981510     -5.419696      8.343792
  C      -6.388696     -5.427396      8.780654
  O      -7.262304     -6.097005      8.238486
  C      -6.921040     -4.541622      9.913952
  O      -6.787622     -4.784585     11.086655
  C      -7.830929     -3.395862      9.375172
  O      -8.049624     -3.222018      8.209356
  Cl     -8.468929     -2.371322     10.653972
  C      -4.759353     -5.714746      6.990531
  H      -1.583394     -1.597105      2.229469
  H      -1.834501      0.873784      2.429144
  H      -5.844628     -2.046539      2.659275
  H      -7.922793     -7.423417      4.087996
  H      -9.810982     -7.054926      5.636882
  H      -7.259500     -3.163373      3.817592
  H      -1.378474     -5.371229      6.835897
  H      -1.732434     -4.920010      9.266836
  H      -5.622071     -5.956419      6.369528
  N      -5.067097     -3.443492      4.945821
  N      -3.387669      0.084327      6.392383
  H      -5.321423      0.741411      6.096640
  H      -2.887651     -0.537708      7.051560
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444109212162
  N      -3.594530     -3.419542      2.453818
  C      -2.980254     -4.021304      1.258262
  C      -2.564818     -5.453929      1.554310
  N      -3.610733     -6.159569      2.347277
  C      -4.773602     -6.600973      1.527405
  C      -6.012625     -6.744779      2.405269
  N      -6.181210     -5.514412      3.192805
  Mo     -4.448489     -4.635713      3.767125
  N      -3.396945     -5.762915      5.012769
  C      -2.417985     -6.696206      4.437567
  C      -3.022687     -7.265125      3.157871
  H      -2.214934     -7.520041      5.139817
  H      -1.453107     -6.198373      4.234840
  H      -3.837388     -7.949411      3.428492
  H      -2.283243     -7.826012      2.562324
  H      -6.889300     -6.916152      1.758142
  H      -5.914120     -7.630699      3.059632
  H      -4.953817     -5.823953      0.771537
  H      -4.548328     -7.545258      1.003682
  H      -2.087976     -3.456047      0.943607
  H      -3.693287     -3.972943      0.414620
  H      -1.656267     -5.442506      2.172204
  H      -2.338928     -6.007152      0.627246
  C      -3.702812     -2.008927      2.461510
  C      -2.578265     -1.163759      2.356971
  C      -2.706671      0.218728      2.468406
  C      -3.966445      0.765805      2.678998
  F      -4.081074      2.103367      2.837159
  C      -5.112852     -0.036493      2.763565
  C      -6.456441      0.491278      3.025923
  O      -7.418539     -0.196451      3.363488
  C      -6.796888      1.965123      2.762911
  O      -6.941899      2.387295      1.642186
  C      -7.059555      2.793036      4.042127
  O      -6.668707      2.443143      5.119716
  Cl     -7.901080      4.309542      3.742292
  C      -4.954656     -1.423125      2.630366
  C      -7.363231     -5.334346      3.900063
  C      -8.170191     -6.405150      4.372829
  C      -9.241691     -6.213457      5.247752
  C      -9.563210     -4.937733      5.666823
  F     -10.537027     -4.709849      6.549980
  C      -8.836934     -3.838002      5.135847
  C      -9.103579     -2.555249      5.561763
  O      -9.320155     -1.487600      5.890490
  C      -4.615400      0.131563      6.678422
  O      -5.469682     -2.659273      5.757768
  C      -5.314218     -0.594918      7.800949
  O      -6.488231     -0.551588      8.008480
  Cl     -4.210818     -1.580558      8.848979
  C      -7.773859     -4.034052      4.220471
  C      -3.492037     -5.647251      6.414886
  C      -2.389718     -5.399586      7.255236
  C      -2.580480     -5.133664      8.609991
  C      -3.869870     -5.105472      9.132422
  F      -4.026174     -4.806073     10.436196
  C      -4.987231     -5.417960      8.340907
  C      -6.395732     -5.422718      8.774110
  O      -7.270795     -6.085981      8.226771
  C      -6.926749     -4.540812      9.911296
  O      -6.796122     -4.791914     11.082672
  C      -7.831760     -3.387650      9.380149
  O      -8.059068     -3.209609      8.216447
  Cl     -8.451718     -2.359535     10.664334
  C      -4.762255     -5.713735      6.988345
  H      -1.585018     -1.596087      2.225669
  H      -1.837340      0.874606      2.425599
  H      -5.845755     -2.047619      2.661280
  H      -7.923183     -7.427280      4.085814
  H      -9.811181     -7.058708      5.634195
  H      -7.260305     -3.167213      3.814194
  H      -1.381456     -5.367833      6.839227
  H      -1.739775     -4.916971      9.269350
  H      -5.623899     -5.955884      6.366049
  N      -5.067340     -3.444586      4.945185
  N      -3.383379      0.079787      6.378305
  H      -5.316349      0.743174      6.094215
  H      -2.881845     -0.542110      7.036350
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444126221597
  N      -3.591765     -3.419462      2.455119
  C      -2.977628     -4.020927      1.259254
  C      -2.561443     -5.453274      1.555487
  N      -3.607879     -6.159293      2.347384
  C      -4.770485     -6.600568      1.526849
  C      -6.010360     -6.744668      2.403823
  N      -6.180121     -5.514700      3.191990
  Mo     -4.447392     -4.636132      3.766847
  N      -3.397913     -5.764308      5.013661
  C      -2.417459     -6.696303      4.438800
  C      -3.020660     -7.265165      3.158569
  H      -2.212726     -7.519615      5.141118
  H      -1.453576     -6.196433      4.236175
  H      -3.835901     -7.949301      3.427951
  H      -2.280392     -7.826082      2.564063
  H      -6.886403     -6.915565      1.755696
  H      -5.912606     -7.630922      3.057784
  H      -4.950179     -5.823274      0.771149
  H      -4.545097     -7.544726      1.002987
  H      -2.085960     -3.455182      0.943736
  H      -3.690969     -3.973712      0.415791
  H      -1.653728     -5.441478      2.174616
  H      -2.333938     -6.006276      0.628712
  C      -3.702852     -2.009015      2.461972
  C      -2.579748     -1.161751      2.357619
  C      -2.711071      0.220469      2.469694
  C      -3.971927      0.764837      2.680781
  F      -4.088793      2.102122      2.840459
  C      -5.117003     -0.039493      2.764324
  C      -6.461119      0.485897      3.028468
  O      -7.422438     -0.203835      3.364512
  C      -6.803923      1.959971      2.767956
  O      -6.948303      2.383650      1.647860
  C      -7.069630      2.784764      4.048972
  O      -6.682762      2.431826      5.127035
  Cl     -7.908775      4.302546      3.750241
  C      -4.955876     -1.425640      2.630212
  C      -7.362587     -5.335568      3.898330
  C      -8.171287     -6.406824      4.367161
  C      -9.242958     -6.216695      5.242227
  C      -9.562861     -4.942065      5.665489
  F     -10.536400     -4.715979      6.549517
  C      -8.835750     -3.841167      5.137914
  C      -9.102818     -2.559613      5.566551
  O      -9.320174     -1.492153      5.895228
  C      -4.601514      0.134689      6.672245
  O      -5.464212     -2.660044      5.760018
  C      -5.291347     -0.590258      7.801168
  O      -6.463986     -0.546608      8.017955
  Cl     -4.180271     -1.576569      8.839585
  C      -7.772246     -4.035739      4.222547
  C      -3.495979     -5.649180      6.415389
  C      -2.395272     -5.403220      7.258517
  C      -2.588870     -5.136339      8.612805
  C      -3.879481     -5.105024      9.132002
  F      -4.038316     -4.804207     10.435168
  C      -4.995490     -5.415221      8.337644
  C      -6.405396     -5.413559      8.765733
  O      -7.283662     -6.066588      8.210958
  C      -6.934100     -4.537713      9.908779
  O      -6.809005     -4.800753     11.078205
  C      -7.831079     -3.374357      9.386827
  O      -8.064852     -3.190058      8.225343
  Cl     -8.432636     -2.344381     10.677942
  C      -4.767661     -5.712593      6.985944
  H      -1.585700     -1.592200      2.226376
  H      -1.843119      0.878183      2.427454
  H      -5.845966     -2.051653      2.659818
  H      -7.925806     -7.428480      4.077241
  H      -9.813721     -7.062693      5.625086
  H      -7.257845     -3.168192      3.818739
  H      -1.385880     -5.373013      6.845145
  H      -1.749012     -4.920913      9.273652
  H      -5.628406     -5.952723      6.361635
  N      -5.064148     -3.444821      4.946004
  N      -3.372567      0.078185      6.360709
  H      -5.306663      0.746261      6.092207
  H      -2.867374     -0.542483      7.017127
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444150564413
  N      -3.589416     -3.419928      2.456758
  C      -2.975505     -4.020384      1.260180
  C      -2.557675     -5.452394      1.556386
  N      -3.604131     -6.159106      2.347420
  C      -4.766240     -6.600691      1.526045
  C      -6.007232     -6.745193      2.401584
  N      -6.179005     -5.515516      3.190235
  Mo     -4.446516     -4.637621      3.766606
  N      -3.400254     -5.768117      5.014798
  C      -2.416981     -6.697357      4.440246
  C      -3.017522     -7.265623      3.158750
  H      -2.209389     -7.520345      5.142058
  H      -1.454571     -6.194145      4.238495
  H      -3.833046     -7.950359      3.425755
  H      -2.275727     -7.825739      2.565419
  H      -6.882199     -6.916049      1.751959
  H      -5.910675     -7.631529      3.055548
  H      -4.945306     -5.823378      0.770229
  H      -4.540655     -7.544839      1.002337
  H      -2.084694     -3.453669      0.943842
  H      -3.689068     -3.974476      0.416798
  H      -1.650638     -5.439647      2.176523
  H      -2.328314     -6.004993      0.629870
  C      -3.703295     -2.009607      2.463501
  C      -2.581488     -1.160294      2.360544
  C      -2.715484      0.221615      2.474163
  C      -3.977393      0.763308      2.685592
  F      -4.096053      2.100246      2.847969
  C      -5.121371     -0.042816      2.767156
  C      -6.465766      0.480169      3.033529
  O      -7.426355     -0.211456      3.368106
  C      -6.811727      1.954265      2.776129
  O      -6.953955      2.380075      1.656689
  C      -7.083745      2.774802      4.059152
  O      -6.703513      2.417056      5.137957
  Cl     -7.919222      4.294047      3.761139
  C      -4.957480     -1.428515      2.631378
  C      -7.362429     -5.338535      3.895535
  C      -8.172675     -6.411048      4.358696
  C      -9.244549     -6.223967      5.234152
  C      -9.563145     -4.951179      5.663452
  F     -10.536228     -4.728278      6.548735
  C      -8.835677     -3.848227      5.140617
  C      -9.103293     -2.567892      5.571493
  O      -9.319742     -1.500096      5.899428
  C      -4.582198      0.141374      6.660088
  O      -5.457922     -2.661517      5.762586
  C      -5.258097     -0.579982      7.799431
  O      -6.428088     -0.534555      8.031429
  Cl     -4.134931     -1.565958      8.823988
  C      -7.771424     -4.039699      4.224894
  C      -3.501600     -5.652906      6.415963
  C      -2.402660     -5.409104      7.262546
  C      -2.600182     -5.139073      8.615766
  C      -3.892401     -5.102089      9.130639
  F      -4.054592     -4.797058     10.432465
  C      -5.006782     -5.409871      8.333107
  C      -6.418498     -5.398879      8.753902
  O      -7.301357     -6.036605      8.187936
  C      -6.944671     -4.533274      9.905779
  O      -6.826145     -4.813661     11.071954
  C      -7.832666     -3.356371      9.398697
  O      -8.075842     -3.161554      8.240976
  Cl     -8.412039     -2.329653     10.702513
  C      -4.775133     -5.711226      6.982823
  H      -1.586655     -1.589052      2.229740
  H      -1.848882      0.881203      2.433687
  H      -5.846558     -2.056115      2.659607
  H      -7.928586     -7.431745      4.064383
  H      -9.816203     -7.071500      5.612199
  H      -7.256341     -3.170780      3.824839
  H      -1.391752     -5.382232      6.852724
  H      -1.761242     -4.924994      9.278223
  H      -5.634535     -5.949056      6.355868
  N      -5.060509     -3.446042      4.947545
  N      -3.357527      0.081013      6.333159
  H      -5.294031      0.752145      6.086707
  H      -2.845822     -0.537108      6.986933
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444176059861
  N      -3.588550     -3.420316      2.458313
  C      -2.973953     -4.019172      1.261414
  C      -2.554387     -5.450910      1.557495
  N      -3.600565     -6.158452      2.347955
  C      -4.762166     -6.600208      1.525658
  C      -6.004130     -6.745253      2.399747
  N      -6.177869     -5.516094      3.189300
  Mo     -4.445829     -4.639167      3.767212
  N      -3.403033     -5.772777      5.016528
  C      -2.416571     -6.698647      4.442041
  C      -3.014135     -7.265808      3.158718
  H      -2.206485     -7.521983      5.142710
  H      -1.455377     -6.192300      4.242043
  H      -3.829485     -7.951816      3.422995
  H      -2.270677     -7.824343      2.566032
  H      -6.878014     -6.916283      1.748673
  H      -5.908717     -7.631634      3.053825
  H      -4.940676     -5.822901      0.769698
  H      -4.536402     -7.544338      1.002035
  H      -2.083837     -3.451142      0.945405
  H      -3.687090     -3.974063      0.417635
  H      -1.647715     -5.436985      2.178200
  H      -2.323585     -6.003143      0.631145
  C      -3.704541     -2.010079      2.466170
  C      -2.583656     -1.159127      2.366918
  C      -2.719663      0.222330      2.482955
  C      -3.982608      0.761887      2.693227
  F      -4.102704      2.098311      2.859014
  C      -5.125995     -0.045478      2.770484
  C      -6.471036      0.475429      3.036502
  O      -7.431981     -0.217883      3.366982
  C      -6.818704      1.949696      2.783242
  O      -6.955942      2.379252      1.664593
  C      -7.100503      2.764708      4.068114
  O      -6.728778      2.401248      5.147999
  Cl     -7.932730      4.285214      3.770377
  C      -4.959954     -1.430827      2.632317
  C      -7.362546     -5.341662      3.893498
  C      -8.174841     -6.415804      4.348992
  C      -9.247732     -6.232531      5.223977
  C      -9.565343     -4.962062      5.660461
  F     -10.539025     -4.743035      6.545798
  C      -8.836159     -3.856923      5.144789
  C      -9.103423     -2.577639      5.578373
  O      -9.316617     -1.509603      5.906976
  C      -4.560171      0.147629      6.642158
  O      -5.451705     -2.662169      5.765391
  C      -5.219734     -0.570153      7.793096
  O      -6.385994     -0.522065      8.043788
  Cl     -4.082111     -1.556031      8.800851
  C      -7.770282     -4.044224      4.229593
  C      -3.507355     -5.657260      6.417172
  C      -2.410055     -5.416353      7.267341
  C      -2.611697     -5.141732      8.619073
  C      -3.905570     -5.097380      9.129229
  F      -4.071295     -4.786184     10.429195
  C      -5.018449     -5.402931      8.328748
  C      -6.431610     -5.382949      8.742855
  O      -7.318494     -6.005908      8.165902
  C      -6.955798     -4.529199      9.904085
  O      -6.843611     -4.827828     11.066440
  C      -7.835530     -3.339169      9.412653
  O      -8.086087     -3.132377      8.258865
  Cl     -8.397137     -2.320102     10.730814
  C      -4.782851     -5.709503      6.980105
  H      -1.588069     -1.586658      2.237695
  H      -1.854064      0.883421      2.446234
  H      -5.848150     -2.059852      2.657974
  H      -7.932196     -7.435097      4.048900
  H      -9.820662     -7.081870      5.595959
  H      -7.253721     -3.173532      3.835309
  H      -1.397486     -5.394568      6.861400
  H      -1.773720     -4.929136      9.283242
  H      -5.640776     -5.945420      6.350499
  N      -5.056960     -3.446879      4.949653
  N      -3.340182      0.086237      6.298868
  H      -5.279974      0.757397      6.077905
  H      -2.819996     -0.529193      6.948518
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444202345815
  N      -3.589951     -3.420740      2.459289
  C      -2.973931     -4.018031      1.262572
  C      -2.552806     -5.449496      1.558697
  N      -3.598308     -6.157755      2.349264
  C      -4.759417     -6.599857      1.526405
  C      -6.001651     -6.745541      2.399645
  N      -6.176752     -5.516716      3.189647
  Mo     -4.445481     -4.640374      3.768848
  N      -3.404943     -5.776652      5.018589
  C      -2.416041     -6.699646      4.444053
  C      -3.011279     -7.265616      3.158980
  H      -2.205048     -7.524032      5.143294
  H      -1.455260     -6.191612      4.246277
  H      -3.825875     -7.953290      3.421227
  H      -2.266508     -7.822160      2.566134
  H      -6.874873     -6.917302      1.747855
  H      -5.906542     -7.631680      3.054151
  H      -4.937865     -5.822776      0.770205
  H      -4.533267     -7.543988      1.002951
  H      -2.084178     -3.448666      0.947827
  H      -3.686253     -3.973147      0.418093
  H      -1.645982     -5.434263      2.179190
  H      -2.321591     -6.001718      0.632452
  C      -3.706707     -2.010535      2.469120
  C      -2.586095     -1.158923      2.373734
  C      -2.722635      0.222125      2.492291
  C      -3.986092      0.760771      2.701671
  F      -4.106651      2.096624      2.871129
  C      -5.129462     -0.046981      2.774870
  C      -6.475169      0.472506      3.039597
  O      -7.436560     -0.222072      3.366195
  C      -6.823494      1.946862      2.790364
  O      -6.955890      2.380398      1.672503
  C      -7.113814      2.757233      4.076335
  O      -6.749371      2.388956      5.157072
  Cl     -7.943364      4.278950      3.778813
  C      -4.962785     -1.432153      2.633973
  C      -7.362876     -5.343976      3.892328
  C      -8.177100     -6.419262      4.341398
  C      -9.252000     -6.238471      5.214432
  C      -9.569738     -4.969549      5.655304
  F     -10.545246     -4.752973      6.538943
  C      -8.838041     -3.863340      5.145927
  C      -9.103266     -2.584160      5.581071
  O      -9.310306     -1.515508      5.911152
  C      -4.542423      0.150700      6.622296
  O      -5.449642     -2.661273      5.766394
  C      -5.187712     -0.564307      7.783148
  O      -6.349710     -0.512261      8.051476
  Cl     -4.037298     -1.550796      8.775749
  C      -7.769896     -4.047564      4.232505
  C      -3.510727     -5.660229      6.418874
  C      -2.414485     -5.421644      7.271434
  C      -2.619108     -5.142276      8.621694
  C      -3.914156     -5.091425      9.128262
  F      -4.082440     -4.773822     10.426354
  C      -5.026093     -5.396131      8.326079
  C      -6.439838     -5.371267      8.736597
  O      -7.328596     -5.985738      8.152779
  C      -6.963662     -4.526711      9.904096
  O      -6.854955     -4.837669     11.063598
  C      -7.840052     -3.329459      9.423118
  O      -8.092341     -3.112699      8.271816
  Cl     -8.397973     -2.321353     10.752229
  C      -4.787635     -5.707588      6.978924
  H      -1.590179     -1.586162      2.245805
  H      -1.857359      0.883830      2.459342
  H      -5.850507     -2.062004      2.657466
  H      -7.934881     -7.437470      4.037412
  H      -9.826242     -7.088937      5.581821
  H      -7.251787     -3.175644      3.843089
  H      -1.400682     -5.404982      6.868381
  H      -1.781959     -4.930488      9.287174
  H      -5.644387     -5.943066      6.347633
  N      -5.055525     -3.447104      4.951501
  N      -3.325865      0.092313      6.266641
  H      -5.269187      0.759652      6.066999
  H      -2.797454     -0.521235      6.911493
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444228398608
  N      -3.592535     -3.420676      2.459672
  C      -2.974002     -4.016875      1.264011
  C      -2.552261     -5.448115      1.560415
  N      -3.597406     -6.156618      2.351161
  C      -4.758223     -6.598405      1.527867
  C      -6.000060     -6.744835      2.401025
  N      -6.175304     -5.516400      3.191449
  Mo     -4.444815     -4.640403      3.771504
  N      -3.404779     -5.778447      5.020673
  C      -2.415471     -6.700513      4.446000
  C      -3.009743     -7.264921      3.159499
  H      -2.206465     -7.526701      5.143831
  H      -1.453731     -6.193447      4.250627
  H      -3.823554     -7.953881      3.420756
  H      -2.264526     -7.819783      2.565688
  H      -6.873299     -6.917166      1.749417
  H      -5.904347     -7.630891      3.055635
  H      -4.936863     -5.821195      0.771860
  H      -4.531689     -7.542290      1.004076
  H      -2.083976     -3.446581      0.951638
  H      -3.684899     -3.971519      0.418360
  H      -1.645106     -5.432126      2.180407
  H      -2.321564     -6.000674      0.634225
  C      -3.709061     -2.010507      2.470941
  C      -2.588529     -1.158819      2.376954
  C      -2.724828      0.222009      2.496321
  C      -3.988339      0.760621      2.705799
  F      -4.109034      2.096033      2.877283
  C      -5.131704     -0.047252      2.777539
  C      -6.478197      0.470972      3.040889
  O      -7.439527     -0.225034      3.364413
  C      -6.827037      1.945150      2.794839
  O      -6.956373      2.381939      1.677639
  C      -7.123466      2.752436      4.081042
  O      -6.764079      2.381859      5.162734
  Cl     -7.952013      4.274848      3.783062
  C      -4.965288     -1.432395      2.635177
  C      -7.362465     -5.343737      3.892691
  C      -8.178182     -6.419079      4.338860
  C      -9.255182     -6.238262      5.209325
  C      -9.573625     -4.969474      5.650447
  F     -10.551427     -4.752872      6.531351
  C      -8.839207     -3.863867      5.144288
  C      -9.100758     -2.583749      5.579553
  O      -9.300367     -1.514322      5.911511
  C      -4.533809      0.147986      6.607223
  O      -5.452079     -2.659243      5.766263
  C      -5.170456     -0.565204      7.774450
  O      -6.328912     -0.508961      8.055157
  Cl     -4.011691     -1.552475      8.757742
  C      -7.769130     -4.047496      4.233142
  C      -3.510881     -5.661846      6.420924
  C      -2.415034     -5.426742      7.274873
  C      -2.620925     -5.145382      8.624420
  C      -3.916581     -5.089539      9.128880
  F      -4.085945     -4.768620     10.425974
  C      -5.028390     -5.392183      8.325575
  C      -6.441995     -5.366014      8.735837
  O      -7.330673     -5.979106      8.150307
  C      -6.966248     -4.525247      9.905301
  O      -6.857470     -4.839889     11.063796
  C      -7.844256     -3.327881      9.426662
  O      -8.091018     -3.105257      8.275460
  Cl     -8.413922     -2.330716     10.759974
  C      -4.788665     -5.705673      6.979178
  H      -1.592611     -1.586200      2.249280
  H      -1.859515      0.883758      2.464889
  H      -5.852733     -2.062658      2.657868
  H      -7.935509     -7.437008      4.034278
  H      -9.830676     -7.088594      5.575150
  H      -7.249747     -3.175430      3.845963
  H      -1.400527     -5.414597      6.873419
  H      -1.784395     -4.935498      9.291279
  H      -5.644968     -5.940308      6.346992
  N      -5.056274     -3.446451      4.953062
  N      -3.318453      0.095982      6.246042
  H      -5.264673      0.755700      6.057565
  H      -2.783755     -0.516594      6.886663
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444252093014
  N      -3.593527     -3.419274      2.460086
  C      -2.971018     -4.015053      1.266495
  C      -2.549103     -5.445766      1.564218
  N      -3.594781     -6.154376      2.354205
  C      -4.754926     -6.595918      1.530056
  C      -5.996667     -6.743381      2.402966
  N      -6.172532     -5.515160      3.193222
  Mo     -4.443169     -4.638490      3.774309
  N      -3.403661     -5.777127      5.023732
  C      -2.414285     -6.699289      4.450070
  C      -3.007018     -7.262684      3.162118
  H      -2.209019     -7.527072      5.147213
  H      -1.451134     -6.194033      4.257418
  H      -3.820226     -7.952646      3.422509
  H      -2.261051     -7.816200      2.568015
  H      -6.869850     -6.916524      1.751532
  H      -5.899772     -7.629343      3.057572
  H      -4.933697     -5.818418      0.774411
  H      -4.527423     -7.539352      1.005819
  H      -2.080464     -3.444037      0.956917
  H      -3.679872     -3.969739      0.419122
  H      -1.642415     -5.429072      2.184842
  H      -2.318011     -5.999016      0.638515
  C      -3.712400     -2.009272      2.470558
  C      -2.593543     -1.155586      2.375574
  C      -2.732056      0.224869      2.495187
  C      -3.996261      0.761355      2.706519
  F      -4.119261      2.096160      2.879871
  C      -5.138127     -0.048617      2.778465
  C      -6.486193      0.466130      3.041969
  O      -7.446382     -0.233202      3.362064
  C      -6.836778      1.940653      2.802235
  O      -6.966596      2.382533      1.686932
  C      -7.135870      2.742202      4.091190
  O      -6.781104      2.366372      5.172612
  Cl     -7.961782      4.267518      3.797798
  C      -4.969643     -1.433459      2.634873
  C      -7.360555     -5.341979      3.892916
  C      -8.176138     -6.417269      4.339670
  C      -9.254517     -6.235675      5.208289
  C      -9.574632     -4.966286      5.646958
  F     -10.553902     -4.748895      6.526102
  C      -8.839832     -3.861410      5.140240
  C      -9.099747     -2.580135      5.574162
  O      -9.294829     -1.509850      5.906615
  C      -4.517234      0.141986      6.590963
  O      -5.456031     -2.654354      5.763363
  C      -5.142535     -0.570058      7.765584
  O      -6.296995     -0.509776      8.059877
  Cl     -3.973519     -1.559151      8.736547
  C      -7.768787     -4.045493      4.230559
  C      -3.512927     -5.662289      6.423940
  C      -2.418714     -5.435371      7.281779
  C      -2.627244     -5.156001      8.631245
  C      -3.924166     -5.094190      9.131680
  F      -4.095652     -4.774556     10.428704
  C      -5.035155     -5.389572      8.324247
  C      -6.449434     -5.360213      8.732329
  O      -7.338092     -5.969454      8.142980
  C      -6.973377     -4.522770      9.904015
  O      -6.867678     -4.843075     11.061256
  C      -7.846881     -3.321280      9.427565
  O      -8.087480     -3.092228      8.276354
  Cl     -8.421456     -2.329878     10.763555
  C      -4.792672     -5.701398      6.978182
  H      -1.596948     -1.581176      2.247147
  H      -1.867792      0.887995      2.463393
  H      -5.855844     -2.065397      2.657191
  H      -7.931714     -7.435389      4.036923
  H      -9.829961     -7.085536      5.575336
  H      -7.250180     -3.173517      3.842275
  H      -1.402858     -5.428504      6.883559
  H      -1.792305     -4.951917      9.301858
  H      -5.648171     -5.932015      6.343489
  N      -5.057450     -3.443347      4.952879
  N      -3.304987      0.092136      6.218900
  H      -5.253915      0.749982      6.049844
  H      -2.763298     -0.521727      6.852368
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444277512006
  N      -3.592388     -3.418077      2.461194
  C      -2.965275     -4.013817      1.270172
  C      -2.544058     -5.444060      1.569571
  N      -3.591372     -6.152244      2.357765
  C      -4.750902     -6.592335      1.532031
  C      -5.993281     -6.740259      2.404146
  N      -6.168703     -5.512564      3.194979
  Mo     -4.440156     -4.636386      3.777920
  N      -3.401456     -5.775335      5.027681
  C      -2.413277     -6.699246      4.455194
  C      -3.004884     -7.261114      3.165718
  H      -2.213207     -7.528625      5.151998
  H      -1.448150     -6.196966      4.265168
  H      -3.818380     -7.951053      3.425195
  H      -2.258562     -7.814246      2.571701
  H      -6.866398     -6.912566      1.752475
  H      -5.896247     -7.626850      3.057870
  H      -4.928864     -5.813828      0.777253
  H      -4.522827     -7.535101      1.006798
  H      -2.073814     -3.442555      0.963715
  H      -3.671565     -3.968536      0.420643
  H      -1.638553     -5.427409      2.191884
  H      -2.311899     -5.998076      0.644568
  C      -3.715050     -2.008421      2.468992
  C      -2.599175     -1.151198      2.370098
  C      -2.742029      0.228862      2.488630
  C      -4.007365      0.761571      2.703337
  F      -4.134260      2.095696      2.877943
  C      -5.146317     -0.052242      2.778083
  C      -6.496242      0.456639      3.044515
  O      -7.452696     -0.248022      3.363587
  C      -6.852218      1.930823      2.811519
  O      -6.985928      2.377056      1.698385
  C      -7.152347      2.726184      4.103913
  O      -6.801905      2.345829      5.185217
  Cl     -7.975991      4.254563      3.815333
  C      -4.973707     -1.436504      2.634357
  C      -7.357530     -5.336287      3.891861
  C      -8.175336     -6.409253      4.340425
  C      -9.255160     -6.223498      5.206326
  C      -9.574321     -4.952284      5.640834
  F     -10.554864     -4.731265      6.517776
  C      -8.836595     -3.850185      5.132674
  C      -9.091404     -2.567391      5.565788
  O      -9.280478     -1.496287      5.898844
  C      -4.504694      0.131631      6.575268
  O      -5.460109     -2.650274      5.761135
  C      -5.116626     -0.578317      7.758615
  O      -6.266567     -0.514160      8.068425
  Cl     -3.936301     -1.568816      8.715892
  C      -7.764861     -4.038408      4.225149
  C      -3.514323     -5.662973      6.427975
  C      -2.421634     -5.444203      7.289352
  C      -2.631957     -5.168534      8.639293
  C      -3.929866     -5.102392      9.136596
  F      -4.102820     -4.786517     10.434229
  C      -5.040191     -5.390076      8.325175
  C      -6.455101     -5.358177      8.731876
  O      -7.343574     -5.965235      8.140393
  C      -6.979216     -4.520973      9.903980
  O      -6.875844     -4.842881     11.060933
  C      -7.848639     -3.317425      9.426261
  O      -8.077657     -3.081988      8.273896
  Cl     -8.434983     -2.331532     10.761094
  C      -4.795798     -5.698300      6.978867
  H      -1.601412     -1.573422      2.239804
  H      -1.879822      0.894545      2.454165
  H      -5.857832     -2.071149      2.657391
  H      -7.931047     -7.428528      4.041286
  H      -9.832862     -7.071096      5.575096
  H      -7.244705     -3.168138      3.835213
  H      -1.404751     -5.440939      6.893615
  H      -1.798471     -4.970488      9.313492
  H      -5.650987     -5.924266      6.342092
  N      -5.058378     -3.440436      4.952853
  N      -3.295554      0.086637      6.192385
  H      -5.247589      0.736111      6.039904
  H      -2.745913     -0.525769      6.820269
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444305057527
  N      -3.588240     -3.415634      2.463070
  C      -2.955762     -4.011941      1.275075
  C      -2.535380     -5.441485      1.577385
  N      -3.585272     -6.148856      2.362869
  C      -4.743617     -6.588100      1.535055
  C      -5.987602     -6.735719      2.405334
  N      -6.163498     -5.507730      3.195334
  Mo     -4.436095     -4.632428      3.781712
  N      -3.400660     -5.772008      5.033634
  C      -2.412378     -6.697056      4.463498
  C      -3.001107     -7.258048      3.172153
  H      -2.216646     -7.527264      5.160517
  H      -1.445989     -6.196286      4.276412
  H      -3.815277     -7.947870      3.429718
  H      -2.253373     -7.811060      2.579806
  H      -6.860074     -6.907519      1.752745
  H      -5.891205     -7.622432      3.058922
  H      -4.920130     -5.809028      0.780569
  H      -4.514667     -7.530505      1.009644
  H      -2.063321     -3.440631      0.971405
  H      -3.659061     -3.967698      0.422954
  H      -1.632109     -5.424545      2.202885
  H      -2.300338     -5.996616      0.653784
  C      -3.718502     -2.006669      2.465873
  C      -2.607871     -1.142828      2.363616
  C      -2.759166      0.236406      2.481928
  C      -4.027051      0.761668      2.700396
  F      -4.161195      2.094792      2.877330
  C      -5.161128     -0.058875      2.776402
  C      -6.513894      0.440316      3.047629
  O      -7.466106     -0.272396      3.362778
  C      -6.877282      1.914807      2.826726
  O      -7.017492      2.368932      1.717705
  C      -7.176524      2.698564      4.126758
  O      -6.829689      2.307927      5.205464
  Cl     -7.997099      4.231647      3.851385
  C      -4.980269     -1.441833      2.631150
  C      -7.353766     -5.328228      3.888767
  C      -8.171775     -6.399182      4.341946
  C      -9.251960     -6.209371      5.206495
  C      -9.570976     -4.936109      5.635504
  F     -10.550952     -4.711698      6.512485
  C      -8.833702     -3.836078      5.122264
  C      -9.086075     -2.551785      5.552832
  O      -9.272232     -1.479602      5.885049
  C      -4.475657      0.118869      6.554015
  O      -5.466113     -2.642709      5.755464
  C      -5.068075     -0.591274      7.747593
  O      -6.211806     -0.522896      8.078535
  Cl     -3.872881     -1.586870      8.681428
  C      -7.762743     -4.028829      4.214836
  C      -3.519703     -5.663547      6.433557
  C      -2.429501     -5.458139      7.301049
  C      -2.643228     -5.188950      8.651786
  C      -3.942774     -5.115828      9.143863
  F      -4.118848     -4.807021     10.442650
  C      -5.051486     -5.389998      8.325479
  C      -6.467945     -5.351325      8.726843
  O      -7.357373     -5.951091      8.129688
  C      -6.991583     -4.514547      9.899680
  O      -6.895836     -4.841430     11.055916
  C      -7.848958     -3.303109      9.421693
  O      -8.065511     -3.058439      8.268568
  Cl     -8.439637     -2.319611     10.755878
  C      -4.803829     -5.691951      6.978723
  H      -1.607613     -1.558689      2.232184
  H      -1.900833      0.907003      2.445612
  H      -5.860723     -2.081407      2.653218
  H      -7.926490     -7.419853      4.048011
  H      -9.829982     -7.055007      5.579264
  H      -7.243870     -3.160015      3.820014
  H      -1.410887     -5.460369      6.909718
  H      -1.811743     -5.001350      9.331384
  H      -5.658358     -5.908831      6.337951
  N      -5.059506     -3.435156      4.951708
  N      -3.272529      0.075145      6.152638
  H      -5.229775      0.721784      6.031046
  H      -2.712917     -0.537850      6.771094
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444334556279
  N      -3.580835     -3.414388      2.465547
  C      -2.945064     -4.011713      1.279756
  C      -2.526542     -5.441162      1.584362
  N      -3.579517     -6.146862      2.367039
  C      -4.737380     -6.583731      1.537028
  C      -5.983789     -6.728933      2.404856
  N      -6.158127     -5.500719      3.194857
  Mo     -4.430529     -4.629547      3.785392
  N      -3.399748     -5.770815      5.039359
  C      -2.412305     -6.698023      4.470762
  C      -2.999267     -7.257375      3.177762
  H      -2.219921     -7.528672      5.168093
  H      -1.444816     -6.198721      4.285634
  H      -3.815347     -7.945723      3.433219
  H      -2.250897     -7.811659      2.587380
  H      -6.855518     -6.897878      1.750604
  H      -5.890652     -7.616378      3.057847
  H      -4.910974     -5.803822      0.782710
  H      -4.509248     -7.526241      1.011527
  H      -2.051476     -3.441287      0.977765
  H      -3.645955     -3.968094      0.425597
  H      -1.625549     -5.424964      2.213177
  H      -2.288600     -5.997082      0.661987
  C      -3.718597     -2.006255      2.462672
  C      -2.614257     -1.134606      2.356324
  C      -2.775957      0.243743      2.473665
  C      -4.046952      0.760199      2.695493
  F      -4.189507      2.092217      2.874503
  C      -5.175104     -0.068379      2.773425
  C      -6.530872      0.418765      3.050837
  O      -7.476064     -0.303545      3.364840
  C      -6.906586      1.892022      2.840726
  O      -7.054487      2.351927      1.735374
  C      -7.207821      2.664448      4.147641
  O      -6.865198      2.265848      5.224673
  Cl     -8.027961      4.199912      3.882088
  C      -4.983786     -1.449640      2.627632
  C      -7.349425     -5.315411      3.884527
  C      -8.171612     -6.381784      4.340848
  C      -9.251790     -6.184915      5.203746
  C      -9.565813     -4.908963      5.628531
  F     -10.544641     -4.678580      6.505402
  C      -8.824799     -3.812972      5.111803
  C      -9.070510     -2.527172      5.541125
  O      -9.252018     -1.454087      5.872489
  C      -4.455615      0.104141      6.537308
  O      -5.465475     -2.638487      5.754185
  C      -5.025708     -0.603238      7.743290
  O      -6.162146     -0.531040      8.098358
  Cl     -3.814336     -1.601171      8.653040
  C      -7.754832     -4.013559      4.205068
  C      -3.523856     -5.666006      6.439124
  C      -2.435288     -5.470435      7.311041
  C      -2.651136     -5.206975      8.662649
  C      -3.951695     -5.129361      9.151614
  F      -4.129844     -4.827128     10.451584
  C      -5.059249     -5.393201      8.328419
  C      -6.477065     -5.348375      8.725138
  O      -7.367825     -5.942177      8.124074
  C      -7.001498     -4.509729      9.896938
  O      -6.911841     -4.836782     11.053574
  C      -7.849499     -3.293785      9.415332
  O      -8.045086     -3.039084      8.260477
  Cl     -8.458495     -2.317311     10.745613
  C      -4.809739     -5.689546      6.980724
  H      -1.611004     -1.542729      2.223755
  H      -1.922421      0.920289      2.435088
  H      -5.859759     -2.095146      2.648833
  H      -7.929411     -7.404425      4.051098
  H      -9.833574     -7.026932      5.578807
  H      -7.233293     -3.147699      3.807280
  H      -1.415583     -5.475566      6.922566
  H      -1.820739     -5.027359      9.345730
  H      -5.664105     -5.898601      6.337128
  N      -5.056967     -3.431517      4.952057
  N      -3.257122      0.069566      6.121537
  H      -5.220304      0.696821      6.018134
  H      -2.684896     -0.535785      6.735861
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444365532480
  N      -3.576101     -3.412494      2.467209
  C      -2.937839     -4.010954      1.283319
  C      -2.520326     -5.440181      1.590408
  N      -3.575503     -6.144633      2.370976
  C      -4.732225     -6.581311      1.538996
  C      -5.981310     -6.723980      2.403753
  N      -6.156116     -5.494692      3.192270
  Mo     -4.428893     -4.626270      3.787206
  N      -3.402500     -5.767933      5.044518
  C      -2.413689     -6.695264      4.477583
  C      -2.998242     -7.255257      3.183958
  H      -2.220313     -7.524704      5.175962
  H      -1.446886     -6.194397      4.292975
  H      -3.815688     -7.942665      3.437644
  H      -2.248654     -7.810848      2.596326
  H      -6.851551     -6.891951      1.747284
  H      -5.891577     -7.611068      3.057664
  H      -4.903219     -5.801927      0.783509
  H      -4.504272     -7.524634      1.014988
  H      -2.043451     -3.441203      0.982266
  H      -3.636620     -3.968564      0.427355
  H      -1.621334     -5.423660      2.222120
  H      -2.278972     -5.996765      0.669348
  C      -3.719236     -2.005167      2.459564
  C      -2.619125     -1.128022      2.353974
  C      -2.788517      0.249502      2.471487
  C      -4.062075      0.759525      2.692847
  F      -4.210648      2.090743      2.873891
  C      -5.186580     -0.074383      2.767838
  C      -6.544310      0.404676      3.047363
  O      -7.487876     -0.323743      3.354059
  C      -6.925859      1.878422      2.850523
  O      -7.076294      2.347711      1.749719
  C      -7.230740      2.635875      4.165998
  O      -6.890965      2.225062      5.239283
  Cl     -8.051850      4.173023      3.915354
  C      -4.987366     -1.454205      2.620593
  C      -7.348450     -5.307318      3.880326
  C      -8.170913     -6.372133      4.339357
  C      -9.250411     -6.172717      5.202520
  C      -9.562900     -4.895708      5.625035
  F     -10.540211     -4.663295      6.503072
  C      -8.822468     -3.800611      5.105043
  C      -9.068717     -2.514372      5.532050
  O      -9.253238     -1.441175      5.861794
  C      -4.428926      0.094527      6.525424
  O      -5.470183     -2.633300      5.750945
  C      -4.982667     -0.615855      7.737060
  O      -6.113557     -0.543798      8.110473
  Cl     -3.759431     -1.618214      8.624380
  C      -7.753487     -4.004582      4.197551
  C      -3.529362     -5.665740      6.443855
  C      -2.441293     -5.478187      7.318753
  C      -2.658361     -5.219953      8.671181
  C      -3.959422     -5.139202      9.158549
  F      -4.139066     -4.843258     10.459755
  C      -5.066197     -5.394301      8.332051
  C      -6.484972     -5.344254      8.723949
  O      -7.376963     -5.933474      8.120033
  C      -7.009826     -4.502650      9.893383
  O      -6.925514     -4.828261     11.050827
  C      -7.849515     -3.282824      9.407753
  O      -8.030677     -3.021760      8.251792
  Cl     -8.469738     -2.309883     10.735028
  C      -4.815987     -5.685335      6.983277
  H      -1.613318     -1.530410      2.223247
  H      -1.938338      0.930315      2.434554
  H      -5.860139     -2.104019      2.638082
  H      -7.929712     -7.395614      4.051743
  H      -9.832424     -7.013688      5.579505
  H      -7.232437     -3.139473      3.797423
  H      -1.420923     -5.485504      6.932135
  H      -1.828008     -5.047212      9.356111
  H      -5.670353     -5.887295      6.337408
  N      -5.058541     -3.427631      4.951654
  N      -3.234385      0.065774      6.098218
  H      -5.203470      0.682531      6.013345
  H      -2.653999     -0.537152      6.707275
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444400702871
  N      -3.571553     -3.411298      2.466526
  C      -2.934958     -4.012169      1.282998
  C      -2.517917     -5.441374      1.592414
  N      -3.573661     -6.144134      2.373503
  C      -4.729958     -6.581891      1.541366
  C      -5.980894     -6.720179      2.404037
  N      -6.155506     -5.488638      3.189376
  Mo     -4.427527     -4.623093      3.786768
  N      -3.405129     -5.764490      5.047704
  C      -2.414435     -6.691261      4.481776
  C      -2.998237     -7.253765      3.189235
  H      -2.216796     -7.518226      5.181782
  H      -1.449386     -6.187501      4.295486
  H      -3.816814     -7.939867      3.442972
  H      -2.248304     -7.811579      2.604104
  H      -6.849867     -6.888242      1.745850
  H      -5.894891     -7.605733      3.060535
  H      -4.898700     -5.804668      0.783106
  H      -4.503177     -7.527298      1.020682
  H      -2.040454     -3.443621      0.979909
  H      -3.633974     -3.971369      0.427158
  H      -1.619405     -5.423855      2.224868
  H      -2.274918     -5.998949      0.672408
  C      -3.717347     -2.004506      2.455562
  C      -2.620620     -1.123164      2.350873
  C      -2.796095      0.253777      2.468705
  C      -4.071620      0.758868      2.689751
  F      -4.224461      2.089402      2.872898
  C      -5.193429     -0.079140      2.762322
  C      -6.552681      0.392645      3.043409
  O      -7.494116     -0.341194      3.344186
  C      -6.941818      1.865915      2.858970
  O      -7.094230      2.343951      1.762397
  C      -7.252020      2.608774      4.181901
  O      -6.914977      2.185934      5.251137
  Cl     -8.074474      4.146550      3.944974
  C      -4.987626     -1.457796      2.614004
  C      -7.348142     -5.300164      3.877770
  C      -8.170824     -6.364276      4.337382
  C      -9.249678     -6.164045      5.201209
  C      -9.560823     -4.886805      5.623388
  F     -10.537075     -4.653458      6.502324
  C      -8.820802     -3.791728      5.102089
  C      -9.070438     -2.505670      5.526704
  O      -9.261504     -1.432845      5.853891
  C      -4.403704      0.086871      6.522862
  O      -5.466214     -2.628650      5.750327
  C      -4.941220     -0.624445      7.740571
  O      -6.066273     -0.552876      8.131685
  Cl     -3.706043     -1.627339      8.609099
  C      -7.752067     -3.997121      4.194269
  C      -3.533602     -5.663957      6.446798
  C      -2.446178     -5.479932      7.324068
  C      -2.665365     -5.224835      8.676714
  C      -3.966975     -5.143416      9.162833
  F      -4.148610     -4.851252     10.464623
  C      -5.072681     -5.394653      8.334287
  C      -6.492586     -5.341373      8.720876
  O      -7.384985     -5.927375      8.113956
  C      -7.020218     -4.497454      9.887014
  O      -6.941361     -4.820242     11.045627
  C      -7.853652     -3.275533      9.395509
  O      -8.014639     -3.007462      8.238251
  Cl     -8.495848     -2.311200     10.718694
  C      -4.820804     -5.682458      6.984636
  H      -1.612811     -1.520942      2.221262
  H      -1.948624      0.937976      2.433391
  H      -5.857658     -2.111404      2.629396
  H      -7.931111     -7.388009      4.049636
  H      -9.831528     -7.004907      5.578585
  H      -7.231309     -3.131932      3.793815
  H      -1.425142     -5.487547      6.939358
  H      -1.834969     -5.055366      9.362451
  H      -5.674338     -5.880778      6.336566
  N      -5.055918     -3.423295      4.951184
  N      -3.211015      0.069702      6.089904
  H      -5.185540      0.665170      6.009746
  H      -2.620968     -0.525140      6.697648
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444428995191
  N      -3.570936     -3.410670      2.464624
  C      -2.934070     -4.013224      1.282497
  C      -2.516384     -5.441932      1.594806
  N      -3.571881     -6.143795      2.377069
  C      -4.727238     -6.583880      1.544870
  C      -5.979292     -6.719425      2.406056
  N      -6.155133     -5.485763      3.188142
  Mo     -4.427393     -4.620497      3.786604
  N      -3.407098     -5.760249      5.051241
  C      -2.413824     -6.685382      4.486299
  C      -2.996701     -7.251530      3.195316
  H      -2.211600     -7.509942      5.187845
  H      -1.450637     -6.178643      4.298271
  H      -3.815433     -7.937126      3.450040
  H      -2.246477     -7.810840      2.611950
  H      -6.847024     -6.889310      1.746626
  H      -5.895220     -7.603001      3.065531
  H      -4.894837     -5.809201      0.783726
  H      -4.500308     -7.531181      1.027626
  H      -2.039848     -3.444627      0.978731
  H      -3.632672     -3.974404      0.426267
  H      -1.617849     -5.422176      2.227215
  H      -2.272464     -6.000975      0.675921
  C      -3.719592     -2.004447      2.452080
  C      -2.625103     -1.120316      2.350287
  C      -2.804390      0.255860      2.470033
  C      -4.081237      0.757432      2.690620
  F      -4.237060      2.087108      2.876625
  C      -5.201423     -0.083224      2.759741
  C      -6.561687      0.383727      3.041087
  O      -7.503301     -0.353882      3.333617
  C      -6.954358      1.857272      2.871152
  O      -7.108420      2.346743      1.779766
  C      -7.266496      2.583948      4.202276
  O      -6.929089      2.146545      5.265489
  Cl     -8.090047      4.123411      3.984031
  C      -4.991617     -1.461047      2.608541
  C      -7.349028     -5.297247      3.875535
  C      -8.172694     -6.361413      4.332761
  C      -9.253970     -6.161235      5.193786
  C      -9.566784     -4.884190      5.614824
  F     -10.546189     -4.650661      6.490049
  C      -8.825046     -3.788984      5.095834
  C      -9.079746     -2.502670      5.516740
  O      -9.278151     -1.430467      5.841719
  C      -4.372070      0.084142      6.517611
  O      -5.466877     -2.623691      5.748567
  C      -4.896216     -0.631876      7.738154
  O      -6.016534     -0.562897      8.143263
  Cl     -3.650771     -1.636679      8.589296
  C      -7.752779     -3.994304      4.192032
  C      -3.536604     -5.660762      6.449960
  C      -2.449991     -5.480774      7.329527
  C      -2.671332     -5.227969      8.682153
  C      -3.973507     -5.144271      9.166227
  F      -4.157489     -4.854347     10.468209
  C      -5.078216     -5.391226      8.335362
  C      -6.498400     -5.335109      8.718644
  O      -7.390930     -5.920407      8.110996
  C      -7.027345     -4.488121      9.881306
  O      -6.951678     -4.807145     11.041087
  C      -7.856926     -3.265741      9.383328
  O      -8.003515     -2.994225      8.224981
  Cl     -8.516372     -2.306890     10.702636
  C      -4.824556     -5.677238      6.985515
  H      -1.615972     -1.515166      2.221824
  H      -1.958817      0.942491      2.437584
  H      -5.859500     -2.117617      2.622190
  H      -7.933141     -7.385133      4.045198
  H      -9.836312     -7.002536      5.569430
  H      -7.230918     -3.128579      3.794148
  H      -1.428172     -5.490430      6.947019
  H      -1.841013     -5.061992      9.368870
  H      -5.677000     -5.872453      6.335063
  N      -5.055919     -3.419549      4.950873
  N      -3.181537      0.078130      6.078503
  H      -5.161724      0.656636      6.009820
  H      -2.583338     -0.512114      6.682799
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444455862797
  N      -3.569528     -3.409926      2.461641
  C      -2.933691     -4.015078      1.280640
  C      -2.515622     -5.443299      1.595946
  N      -3.570383     -6.143762      2.380812
  C      -4.725837     -6.585611      1.549995
  C      -5.977390     -6.718250      2.411785
  N      -6.153019     -5.482517      3.190594
  Mo     -4.424504     -4.616871      3.786904
  N      -3.405218     -5.755251      5.054065
  C      -2.410850     -6.679644      4.489774
  C      -2.994564     -7.249391      3.201019
  H      -2.205724     -7.502372      5.192701
  H      -1.448684     -6.171784      4.299593
  H      -3.813218     -7.934157      3.458263
  H      -2.245163     -7.810360      2.618151
  H      -6.845010     -6.890103      1.752629
  H      -5.893683     -7.599797      3.074054
  H      -4.893116     -5.813512      0.786206
  H      -4.499452     -7.534846      1.035951
  H      -2.039943     -3.446691      0.975076
  H      -3.633097     -3.978300      0.424981
  H      -1.616152     -5.421506      2.226939
  H      -2.272925     -6.004381      0.677970
  C      -3.721760     -2.004118      2.447430
  C      -2.630105     -1.116720      2.346460
  C      -2.813589      0.258728      2.467841
  C      -4.091958      0.756181      2.689691
  F      -4.251684      2.084789      2.878561
  C      -5.209767     -0.087974      2.757375
  C      -6.571712      0.372995      3.040005
  O      -7.511198     -0.369843      3.326401
  C      -6.970592      1.845936      2.884092
  O      -7.130341      2.345564      1.797915
  C      -7.281132      2.558113      4.222925
  O      -6.941008      2.107610      5.279915
  Cl     -8.104945      4.099645      4.023854
  C      -4.995668     -1.464924      2.603414
  C      -7.348018     -5.293226      3.876356
  C      -8.174230     -6.357512      4.328565
  C      -9.259876     -6.157803      5.184322
  C      -9.575218     -4.881120      5.604068
  F     -10.560350     -4.647316      6.472843
  C      -8.829764     -3.786047      5.090191
  C      -9.090729     -2.499619      5.507650
  O      -9.296982     -1.428492      5.831247
  C      -4.338623      0.080300      6.515148
  O      -5.458427     -2.617383      5.749246
  C      -4.848523     -0.638339      7.740061
  O      -5.963483     -0.570247      8.159068
  Cl     -3.591793     -1.643347      8.575779
  C      -7.751684     -3.990322      4.193270
  C      -3.537372     -5.657413      6.452610
  C      -2.453020     -5.482961      7.335929
  C      -2.678178     -5.232345      8.688272
  C      -3.981462     -5.145046      9.168425
  F      -4.168696     -4.856958     10.470295
  C      -5.084605     -5.387057      8.333855
  C      -6.505463     -5.327859      8.713736
  O      -7.397400     -5.912395      8.104456
  C      -7.037046     -4.478387      9.873105
  O      -6.965400     -4.794049     11.033938
  C      -7.863420     -3.256120      9.367757
  O      -7.993275     -2.980996      8.208411
  Cl     -8.544513     -2.303938     10.681571
  C      -4.827175     -5.671598      6.984275
  H      -1.619796     -1.508552      2.217862
  H      -1.970289      0.948194      2.436734
  H      -5.860914     -2.124943      2.616732
  H      -7.933996     -7.381065      4.041163
  H      -9.843838     -6.999520      5.556512
  H      -7.227818     -3.123968      3.799548
  H      -1.429899     -5.495622      6.957004
  H      -1.849102     -5.070481      9.377465
  H      -5.677590     -5.864157      6.330430
  N      -5.049965     -3.414117      4.951433
  N      -3.149442      0.088849      6.072093
  H      -5.134651      0.644435      6.009157
  H      -2.540956     -0.493380      6.673895
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444477418150
  N      -3.570081     -3.409413      2.459671
  C      -2.933323     -4.016023      1.280221
  C      -2.515109     -5.443695      1.597743
  N      -3.569501     -6.143603      2.384061
  C      -4.725012     -6.586227      1.554041
  C      -5.975635     -6.718568      2.417003
  N      -6.151548     -5.482369      3.194898
  Mo     -4.422745     -4.614327      3.787763
  N      -3.401983     -5.750897      5.055894
  C      -2.408017     -6.675747      4.492277
  C      -2.992687     -7.247808      3.205077
  H      -2.202894     -7.497714      5.196188
  H      -1.445689     -6.168757      4.300821
  H      -3.810997     -7.932138      3.464576
  H      -2.244218     -7.809554      2.621742
  H      -6.843556     -6.891807      1.758564
  H      -5.890544     -7.599392      3.080056
  H      -4.892716     -5.815091      0.789432
  H      -4.498395     -7.536034      1.041042
  H      -2.039662     -3.447489      0.974620
  H      -3.632565     -3.980542      0.424351
  H      -1.615099     -5.420719      2.227836
  H      -2.273734     -6.006238      0.680306
  C      -3.725722     -2.004003      2.444036
  C      -2.635611     -1.114794      2.343608
  C      -2.821179      0.260157      2.466080
  C      -4.100483      0.755091      2.688745
  F      -4.262978      2.082917      2.879398
  C      -5.216706     -0.091276      2.755724
  C      -6.579580      0.366701      3.039174
  O      -7.518196     -0.379082      3.321112
  C      -6.980566      1.839756      2.893503
  O      -7.147184      2.346487      1.811457
  C      -7.283144      2.542913      4.238217
  O      -6.937470      2.083428      5.289763
  Cl     -8.105463      4.087235      4.055796
  C      -5.000825     -1.467743      2.599680
  C      -7.347925     -5.293087      3.877801
  C      -8.176972     -6.358201      4.323269
  C      -9.268557     -6.160219      5.171851
  C      -9.588006     -4.884254      5.590482
  F     -10.580980     -4.651235      6.450620
  C      -8.838072     -3.788868      5.084194
  C      -9.106567     -2.502825      5.499047
  O      -9.321721     -1.433381      5.822156
  C      -4.312401      0.079790      6.515882
  O      -5.454330     -2.613046      5.750229
  C      -4.816928     -0.642880      7.740874
  O      -5.929695     -0.577011      8.164907
  Cl     -3.554257     -1.648735      8.569076
  C      -7.752437     -3.990641      4.196333
  C      -3.535876     -5.654190      6.454291
  C      -2.453048     -5.484735      7.339912
  C      -2.680163     -5.235371      8.692198
  C      -3.984084     -5.143844      9.169365
  F      -4.173013     -4.856554     10.471122
  C      -5.086473     -5.381054      8.331987
  C      -6.507367     -5.318778      8.710719
  O      -7.398974     -5.903470      8.101322
  C      -7.039704     -4.466730      9.867941
  O      -6.968357     -4.779080     11.029539
  C      -7.867404     -3.246795      9.357975
  O      -7.993815     -2.972528      8.198022
  Cl     -8.556306     -2.295469     10.668740
  C      -4.826979     -5.665324      6.983101
  H      -1.624819     -1.505366      2.214965
  H      -1.979199      0.951286      2.435712
  H      -5.864564     -2.129687      2.612598
  H      -7.934679     -7.381277      4.036008
  H      -9.854802     -7.002691      5.538777
  H      -7.225801     -3.123367      3.808463
  H      -1.429154     -5.500588      6.963125
  H      -1.852086     -5.077201      9.383423
  H      -5.676242     -5.855625      6.327118
  N      -5.046919     -3.410440      4.952145
  N      -3.123557      0.097419      6.071744
  H      -5.111761      0.641030      6.013031
  H      -2.510408     -0.481966      6.671502
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444492580419
  N      -3.568063     -3.408665      2.459817
  C      -2.929626     -4.016001      1.281646
  C      -2.511420     -5.443330      1.600947
  N      -3.566170     -6.143070      2.387542
  C      -4.721773     -6.585430      1.557835
  C      -5.971690     -6.718272      2.421753
  N      -6.147591     -5.482444      3.200086
  Mo     -4.418487     -4.612294      3.789965
  N      -3.397177     -5.748482      5.058422
  C      -2.404289     -6.674651      4.496033
  C      -2.989055     -7.246941      3.208787
  H      -2.201939     -7.497059      5.200273
  H      -1.440824     -6.169700      4.305129
  H      -3.807270     -7.931107      3.468987
  H      -2.240917     -7.808706      2.625059
  H      -6.840058     -6.891644      1.763964
  H      -5.885185     -7.599359      3.084230
  H      -4.889830     -5.814048      0.793587
  H      -4.494954     -7.535019      1.044475
  H      -2.035851     -3.447297      0.976598
  H      -3.628201     -3.981526      0.425167
  H      -1.611641     -5.419954      2.231269
  H      -2.270486     -6.006848      0.683988
  C      -3.730456     -2.003721      2.441963
  C      -2.643885     -1.110107      2.341742
  C      -2.834849      0.264002      2.465478
  C      -4.116185      0.753476      2.689552
  F      -4.284245      2.080226      2.882739
  C      -5.229017     -0.097375      2.755655
  C      -6.593768      0.355155      3.041907
  O      -7.529256     -0.395537      3.320610
  C      -6.998862      1.828476      2.907510
  O      -7.177063      2.341253      1.830171
  C      -7.288089      2.523433      4.259572
  O      -6.937891      2.053405      5.305234
  Cl     -8.103207      4.073657      4.095636
  C      -5.008092     -1.473008      2.597305
  C      -7.346054     -5.291878      3.878001
  C      -8.179007     -6.356803      4.317346
  C      -9.276535     -6.159153      5.158165
  C      -9.598616     -4.883257      5.575169
  F     -10.598720     -4.649826      6.427075
  C      -8.843598     -3.788412      5.075786
  C      -9.116836     -2.502469      5.488439
  O      -9.336974     -1.433920      5.810652
  C      -4.283898      0.072322      6.509142
  O      -5.448459     -2.609190      5.750315
  C      -4.777515     -0.651158      7.738138
  O      -5.886628     -0.585212      8.171270
  Cl     -3.506160     -1.657381      8.554814
  C      -7.751223     -3.989387      4.196520
  C      -3.535328     -5.652763      6.456625
  C      -2.455148     -5.489552      7.346086
  C      -2.685590     -5.240162      8.697947
  C      -3.990713     -5.141914      9.170346
  F      -4.182368     -4.853781     10.471447
  C      -5.091607     -5.373196      8.328845
  C      -6.513321     -5.304029      8.704387
  O      -7.405922     -5.884025      8.092033
  C      -7.045381     -4.450994      9.861564
  O      -6.976353     -4.764020     11.023053
  C      -7.870904     -3.229643      9.351029
  O      -7.996674     -2.954802      8.191195
  Cl     -8.559354     -2.277079     10.661109
  C      -4.828662     -5.658626      6.981132
  H      -1.631731     -1.497070      2.213067
  H      -1.995673      0.958565      2.435687
  H      -5.869168     -2.138394      2.608926
  H      -7.934939     -7.379796      4.031228
  H      -9.866211     -7.001450      5.519999
  H      -7.221296     -3.121982      3.813529
  H      -1.430043     -5.509934      6.972739
  H      -1.859571     -5.086427      9.392586
  H      -5.676482     -5.845621      6.322374
  N      -5.041593     -3.407488      4.953128
  N      -3.097718      0.095136      6.058312
  H      -5.087514      0.630948      6.011408
  H      -2.478373     -0.481011      6.654798
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444498869109
  N      -3.567367     -3.408607      2.459885
  C      -2.928920     -4.016220      1.281720
  C      -2.512153     -5.443746      1.600731
  N      -3.567284     -6.142925      2.387553
  C      -4.724145     -6.583245      1.558609
  C      -5.972521     -6.717177      2.424742
  N      -6.146502     -5.482802      3.205700
  Mo     -4.416421     -4.611242      3.791092
  N      -3.392610     -5.748075      5.057216
  C      -2.403136     -6.677189      4.494610
  C      -2.989985     -7.247797      3.207311
  H      -2.204726     -7.500813      5.198536
  H      -1.437774     -6.175889      4.303782
  H      -3.808359     -7.931452      3.468301
  H      -2.243205     -7.809551      2.621878
  H      -6.842530     -6.889072      1.768797
  H      -5.884141     -7.599686      3.085016
  H      -4.892977     -5.810100      0.796338
  H      -4.498231     -7.531750      1.042897
  H      -2.034331     -3.448377      0.977236
  H      -3.627272     -3.980854      0.425069
  H      -1.612230     -5.422046      2.230820
  H      -2.272752     -6.007339      0.683429
  C      -3.731267     -2.004079      2.440239
  C      -2.645462     -1.109495      2.338222
  C      -2.837717      0.264734      2.459806
  C      -4.119773      0.752680      2.683657
  F      -4.290392      2.079685      2.873925
  C      -5.230896     -0.099981      2.752476
  C      -6.595802      0.350721      3.040773
  O      -7.528347     -0.401381      3.323508
  C      -7.002889      1.823332      2.904176
  O      -7.194141      2.330726      1.826642
  C      -7.274402      2.525570      4.255739
  O      -6.912794      2.062225      5.300561
  Cl     -8.089095      4.076165      4.093416
  C      -5.009145     -1.475277      2.595766
  C      -7.345548     -5.291338      3.880511
  C      -8.181462     -6.356399      4.314733
  C      -9.283178     -6.159809      5.149925
  C      -9.606793     -4.884240      5.566901
  F     -10.612284     -4.651092      6.412618
  C      -8.847538     -3.789499      5.073984
  C      -9.124849     -2.504823      5.487396
  O      -9.351204     -1.438502      5.811587
  C      -4.283023      0.070981      6.524303
  O      -5.445706     -2.609007      5.753901
  C      -4.789051     -0.652138      7.748708
  O      -5.901653     -0.586879      8.171611
  Cl     -3.524487     -1.657703      8.577516
  C      -7.750464     -3.989140      4.200969
  C      -3.529778     -5.652434      6.455529
  C      -2.448839     -5.490532      7.343844
  C      -2.677431     -5.240629      8.696106
  C      -3.982146     -5.140129      9.169151
  F      -4.172206     -4.851425     10.470327
  C      -5.083924     -5.370103      8.328142
  C      -6.505364     -5.299497      8.704741
  O      -7.397688     -5.882932      8.095401
  C      -7.037941     -4.442136      9.858883
  O      -6.963244     -4.748189     11.021853
  C      -7.874072     -3.229269      9.345502
  O      -8.010710     -2.960734      8.185232
  Cl     -8.560119     -2.273455     10.654157
  C      -4.822715     -5.656701      6.980926
  H      -1.633231     -1.496218      2.209548
  H      -1.999409      0.960296      2.428006
  H      -5.869740     -2.141275      2.608240
  H      -7.936143     -7.379123      4.028531
  H      -9.875930     -7.002086      5.506795
  H      -7.217399     -3.121627      3.822604
  H      -1.424209     -5.511902      6.969187
  H      -1.851214     -5.087912      9.390697
  H      -5.671438     -5.843010      6.323126
  N      -5.039676     -3.406491      4.954419
  N      -3.092396      0.094421      6.084239
  H      -5.080899      0.631754      6.020076
  H      -2.478424     -0.482092      6.685950
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444508628601
  N      -3.565680     -3.407809      2.460870
  C      -2.925399     -4.014947      1.283443
  C      -2.508535     -5.442411      1.603152
  N      -3.564427     -6.141715      2.388830
  C      -4.720800     -6.581691      1.558967
  C      -5.970104     -6.715889      2.423848
  N      -6.144990     -5.481867      3.205461
  Mo     -4.415231     -4.610600      3.791961
  N      -3.393297     -5.748352      5.059009
  C      -2.403070     -6.677401      4.497456
  C      -2.988030     -7.247133      3.208762
  H      -2.205566     -7.501287      5.201281
  H      -1.437547     -6.175794      4.308183
  H      -3.806561     -7.931306      3.467873
  H      -2.240026     -7.808203      2.624252
  H      -6.839511     -6.887270      1.767006
  H      -5.882573     -7.598776      3.083732
  H      -4.889107     -5.808000      0.797080
  H      -4.494706     -7.529861      1.042756
  H      -2.030486     -3.446948      0.980158
  H      -3.622331     -3.979909      0.425646
  H      -1.609625     -5.420547      2.234735
  H      -2.267266     -6.005955      0.686312
  C      -3.732567     -2.003454      2.440008
  C      -2.648578     -1.106520      2.339392
  C      -2.844042      0.267199      2.461629
  C      -4.127179      0.752398      2.684772
  F      -4.300151      2.079060      2.876380
  C      -5.237052     -0.102051      2.751351
  C      -6.602717      0.346763      3.040083
  O      -7.535424     -0.406547      3.320004
  C      -7.009353      1.820417      2.908450
  O      -7.202186      2.331145      1.832927
  C      -7.279067      2.517745      4.263796
  O      -6.919782      2.047762      5.306566
  Cl     -8.089481      4.071297      4.108276
  C      -5.012018     -1.476921      2.593604
  C      -7.345193     -5.290774      3.878759
  C      -8.181253     -6.356132      4.311990
  C      -9.283531     -6.160183      5.146553
  C      -9.607434     -4.884839      5.564161
  F     -10.613062     -4.652570      6.409866
  C      -8.848645     -3.789374      5.071932
  C      -9.126876     -2.504986      5.485540
  O      -9.353706     -1.438571      5.809726
  C      -4.272600      0.064524      6.516154
  O      -5.446155     -2.608182      5.752511
  C      -4.771475     -0.659153      7.743024
  O      -5.882077     -0.593593      8.172122
  Cl     -3.502766     -1.666300      8.562666
  C      -7.751000     -3.988820      4.199268
  C      -3.532621     -5.652793      6.457152
  C      -2.452242     -5.494101      7.347057
  C      -2.681770     -5.244073      8.699112
  C      -3.986772     -5.140109      9.170849
  F      -4.177473     -4.851113     10.471841
  C      -5.088132     -5.366687      8.328550
  C      -6.510162     -5.291202      8.702479
  O      -7.404074     -5.869127      8.090013
  C      -7.041134     -4.435331      9.858517
  O      -6.968446     -4.745522     11.020629
  C      -7.873358     -3.218151      9.349301
  O      -8.013503     -2.948531      8.189831
  Cl     -8.550148     -2.260337     10.661351
  C      -4.826161     -5.653725      6.981312
  H      -1.635285     -1.490833      2.211922
  H      -2.007073      0.964420      2.431361
  H      -5.871439     -2.144460      2.603828
  H      -7.935619     -7.378663      4.025365
  H      -9.876436     -7.002727      5.502494
  H      -7.218254     -3.120916      3.821349
  H      -1.427209     -5.517991      6.973681
  H      -1.855958     -5.093869      9.394744
  H      -5.674845     -5.837345      6.322721
  N      -5.039177     -3.405999      4.954392
  N      -3.084962      0.085861      6.068881
  H      -5.074082      0.626080      6.017940
  H      -2.468648     -0.491770      6.667090
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444512681575
  N      -3.563939     -3.407888      2.461125
  C      -2.922977     -4.014735      1.283896
  C      -2.505977     -5.442256      1.604031
  N      -3.562222     -6.141529      2.389125
  C      -4.718353     -6.581339      1.558792
  C      -5.968360     -6.715114      2.422719
  N      -6.143339     -5.480973      3.204360
  Mo     -4.413765     -4.610777      3.792237
  N      -3.394003     -5.749884      5.059941
  C      -2.403168     -6.678852      4.498958
  C      -2.986714     -7.247514      3.209083
  H      -2.206059     -7.503049      5.202484
  H      -1.437589     -6.176820      4.311037
  H      -3.805456     -7.932074      3.466491
  H      -2.237735     -7.808111      2.625377
  H      -6.837400     -6.886024      1.765287
  H      -5.882061     -7.598008      3.082784
  H      -4.886190     -5.807475      0.796926
  H      -4.492480     -7.529482      1.042481
  H      -2.027820     -3.446786      0.981184
  H      -3.619074     -3.979825      0.425436
  H      -1.607684     -5.420132      2.236558
  H      -2.263183     -6.005762      0.687570
  C      -3.732824     -2.003810      2.439657
  C      -2.651006     -1.104313      2.338892
  C      -2.849908      0.268965      2.461515
  C      -4.133939      0.751146      2.685434
  F      -4.309470      2.077588      2.877561
  C      -5.241985     -0.105634      2.752287
  C      -6.608204      0.339555      3.043408
  O      -7.538637     -0.416094      3.324070
  C      -7.017850      1.812801      2.914259
  O      -7.215416      2.323727      1.839827
  C      -7.283602      2.508677      4.271576
  O      -6.923825      2.036186      5.312850
  Cl     -8.091896      4.063651      4.119357
  C      -5.013360     -1.479837      2.593764
  C      -7.344321     -5.288887      3.876383
  C      -8.181278     -6.353180      4.310283
  C      -9.283410     -6.155499      5.144654
  C      -9.605936     -4.879494      5.561444
  F     -10.610894     -4.645931      6.407442
  C      -8.846558     -3.784775      5.068100
  C      -9.123277     -2.499883      5.480500
  O      -9.348674     -1.432806      5.803474
  C      -4.267874      0.058270      6.513976
  O      -5.446659     -2.608554      5.751720
  C      -4.762513     -0.663375      7.743590
  O      -5.871932     -0.596970      8.176370
  Cl     -3.491992     -1.669107      8.560376
  C      -7.749278     -3.986487      4.195350
  C      -3.534048     -5.654052      6.457922
  C      -2.453650     -5.497429      7.348609
  C      -2.683580     -5.246682      8.700381
  C      -3.988661     -5.139658      9.171554
  F      -4.179565     -4.849820     10.472307
  C      -5.089876     -5.363938      8.328765
  C      -6.512371     -5.284409      8.700141
  O      -7.407468     -5.859102      8.086149
  C      -7.042122     -4.427956      9.856029
  O      -6.969467     -4.738575     11.018134
  C      -7.873263     -3.209541      9.348106
  O      -8.014304     -2.939558      8.188908
  Cl     -8.547915     -2.251943     10.661544
  C      -4.827730     -5.652001      6.981509
  H      -1.636705     -1.485870      2.211127
  H      -2.014541      0.968083      2.431179
  H      -5.871331     -2.149289      2.603982
  H      -7.936716     -7.376134      4.024291
  H      -9.877126     -6.997237      5.501129
  H      -7.216047     -3.119218      3.816615
  H      -1.428420     -5.523529      6.975969
  H      -1.857763     -5.098234      9.396413
  H      -5.676629     -5.833481      6.322604
  N      -5.038791     -3.406363      4.954170
  N      -3.081223      0.079229      6.064168
  H      -5.070393      0.618674      6.015956
  H      -2.463450     -0.496837      6.662382
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444515902767
  N      -3.564110     -3.407462      2.460539
  C      -2.922704     -4.014229      1.283603
  C      -2.505638     -5.441754      1.603995
  N      -3.561828     -6.141038      2.389027
  C      -4.718092     -6.580627      1.558714
  C      -5.968075     -6.714509      2.422523
  N      -6.143171     -5.480583      3.204644
  Mo     -4.413663     -4.610396      3.792075
  N      -3.394778     -5.750349      5.059952
  C      -2.403521     -6.679080      4.499140
  C      -2.986411     -7.247248      3.208699
  H      -2.206528     -7.503465      5.202464
  H      -1.437930     -6.176786      4.311928
  H      -3.804986     -7.932336      3.465209
  H      -2.236810     -7.807254      2.625224
  H      -6.837099     -6.885271      1.765031
  H      -5.882044     -7.597477      3.082543
  H      -4.886025     -5.806546      0.797058
  H      -4.492515     -7.528655      1.042055
  H      -2.027321     -3.446401      0.981321
  H      -3.618218     -3.979349      0.424695
  H      -1.607533     -5.419340      2.236836
  H      -2.262134     -6.005285      0.687733
  C      -3.732994     -2.003427      2.438739
  C      -2.651488     -1.103567      2.338849
  C      -2.851000      0.269629      2.461567
  C      -4.135275      0.751309      2.684532
  F      -4.311283      2.077875      2.876346
  C      -5.243232     -0.105664      2.750509
  C      -6.609482      0.339476      3.041233
  O      -7.540335     -0.415910      3.321468
  C      -7.017745      1.813257      2.912623
  O      -7.217352      2.323895      1.838486
  C      -7.279534      2.509774      4.270629
  O      -6.918255      2.036858      5.311270
  Cl     -8.086150      4.065711      4.119501
  C      -5.013853     -1.479711      2.591896
  C      -7.344546     -5.289238      3.876446
  C      -8.181352     -6.354287      4.308670
  C      -9.284035     -6.157958      5.142545
  C      -9.607169     -4.882539      5.560522
  F     -10.612721     -4.650351      6.406082
  C      -8.847978     -3.786848      5.068890
  C      -9.126446     -2.502747      5.482317
  O      -9.353749     -1.436480      5.806614
  C      -4.266636      0.054829      6.516229
  O      -5.446821     -2.608638      5.751976
  C      -4.763164     -0.666057      7.745451
  O      -5.873432     -0.600048      8.176386
  Cl     -3.493958     -1.670327      8.565006
  C      -7.749944     -3.987375      4.196681
  C      -3.534235     -5.653949      6.457960
  C      -2.453196     -5.497937      7.348225
  C      -2.682515     -5.246428      8.699868
  C      -3.987307     -5.138104      9.171759
  F      -4.177137     -4.847567     10.472484
  C      -5.089076     -5.361961      8.329724
  C      -6.511781     -5.280946      8.700320
  O      -7.407072     -5.855466      8.086368
  C      -7.040975     -4.423679      9.855679
  O      -6.966245     -4.733484     11.017954
  C      -7.874730     -3.206364      9.349010
  O      -8.022370     -2.939262      8.190108
  Cl     -8.543509     -2.246864     10.664344
  C      -4.827579     -5.650856      6.982275
  H      -1.636867     -1.484547      2.211877
  H      -2.015798      0.968960      2.431965
  H      -5.871627     -2.149410      2.601414
  H      -7.936423     -7.376802      4.021470
  H      -9.877691     -7.000295      5.497660
  H      -7.216954     -3.119407      3.819295
  H      -1.428123     -5.525096      6.975265
  H      -1.856248     -5.098412      9.395478
  H      -5.676955     -5.831968      6.323904
  N      -5.038934     -3.406135      4.954079
  N      -3.079623      0.073501      6.067327
  H      -5.067805      0.616677      6.017623
  H      -2.463381     -0.503549      6.666138
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444517761626
  N      -3.564425     -3.407323      2.459397
  C      -2.922339     -4.014289      1.283077
  C      -2.505018     -5.441590      1.604206
  N      -3.561060     -6.140840      2.389388
  C      -4.717404     -6.580475      1.559237
  C      -5.967233     -6.714314      2.423201
  N      -6.142401     -5.480212      3.205092
  Mo     -4.413049     -4.609967      3.792037
  N      -3.394960     -5.750342      5.060378
  C      -2.403258     -6.678734      4.499709
  C      -2.985565     -7.246927      3.209047
  H      -2.206308     -7.503186      5.202988
  H      -1.437685     -6.176252      4.312960
  H      -3.803918     -7.932413      3.465175
  H      -2.235544     -7.806563      2.625751
  H      -6.836273     -6.885387      1.765805
  H      -5.881141     -7.597003      3.083595
  H      -4.885498     -5.806526      0.797489
  H      -4.491900     -7.528568      1.042650
  H      -2.026890     -3.446401      0.981069
  H      -3.617432     -3.979816      0.423808
  H      -1.606982     -5.418469      2.237142
  H      -2.261114     -6.005503      0.688284
  C      -3.733903     -2.003462      2.437377
  C      -2.653216     -1.102808      2.336652
  C      -2.853727      0.270255      2.459423
  C      -4.138154      0.750957      2.683328
  F      -4.315050      2.077426      2.875239
  C      -5.245419     -0.106895      2.750333
  C      -6.611741      0.336856      3.042274
  O      -7.541663     -0.419388      3.323351
  C      -7.020784      1.810441      2.914783
  O      -7.223865      2.320991      1.841230
  C      -7.278209      2.507060      4.273390
  O      -6.914161      2.033907      5.312893
  Cl     -8.084563      4.063430      4.124515
  C      -5.015012     -1.480669      2.591372
  C      -7.344220     -5.288568      3.876216
  C      -8.181389     -6.353545      4.307837
  C      -9.285074     -6.156911      5.140351
  C      -9.608885     -4.881356      5.557389
  F     -10.615687     -4.648961      6.401379
  C      -8.849020     -3.785804      5.066423
  C      -9.128415     -2.501638      5.479193
  O      -9.356958     -1.435672      5.803767
  C      -4.263257      0.051752      6.519038
  O      -5.446771     -2.608389      5.752142
  C      -4.760837     -0.669141      7.747929
  O      -5.871508     -0.603497      8.177789
  Cl     -3.492372     -1.672535      8.569201
  C      -7.749803     -3.986649      4.195811
  C      -3.534077     -5.653876      6.458338
  C      -2.452774     -5.499549      7.348614
  C      -2.681855     -5.248035      8.700220
  C      -3.986470     -5.137915      9.172184
  F      -4.175671     -4.847496     10.472998
  C      -5.088548     -5.360042      8.330122
  C      -6.511320     -5.277677      8.700123
  O      -7.406455     -5.852977      8.086738
  C      -7.040016     -4.418543      9.854135
  O      -6.963449     -4.726222     11.016875
  C      -7.876001     -3.203067      9.346378
  O      -8.026629     -2.938617      8.187284
  Cl     -8.543568     -2.242116     10.661497
  C      -4.827318     -5.649138      6.982630
  H      -1.638318     -1.482813      2.208914
  H      -2.019058      0.970192      2.429154
  H      -5.872174     -2.151147      2.601587
  H      -7.936194     -7.376143      4.021186
  H      -9.879090     -6.999147      5.495113
  H      -7.216597     -3.118614      3.818869
  H      -1.427710     -5.528217      6.975751
  H      -1.855388     -5.101386      9.395890
  H      -5.676938     -5.829127      6.324276
  N      -5.038789     -3.405642      4.953889
  N      -3.075834      0.070526      6.071055
  H      -5.063956      0.613922      6.019912
  H      -2.459964     -0.506572      6.670200
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5670614-SqQE/orca E -8051.444520165868
  N      -3.564809     -3.406886      2.458387
  C      -2.921784     -4.014144      1.282859
  C      -2.504349     -5.441216      1.604803
  N      -3.560477     -6.140443      2.389853
  C      -4.716824     -6.579925      1.559652
  C      -5.966575     -6.713764      2.423712
  N      -6.141813     -5.479524      3.205383
  Mo     -4.412630     -4.609322      3.792010
  N      -3.395509     -5.750076      5.061002
  C      -2.403377     -6.678074      4.500403
  C      -2.985105     -7.246409      3.209626
  H      -2.206455     -7.502575      5.203666
  H      -1.437826     -6.175435      4.314023
  H      -3.803381     -7.932080      3.465498
  H      -2.234795     -7.805886      2.626544
  H      -6.835580     -6.885126      1.766340
  H      -5.880322     -7.596222      3.084384
  H      -4.884888     -5.806052      0.797848
  H      -4.491334     -7.528081      1.043146
  H      -2.026265     -3.446196      0.981189
  H      -3.616390     -3.980126      0.423170
  H      -1.606497     -5.417440      2.237972
  H      -2.260066     -6.005530      0.689223
  C      -3.734666     -2.003155      2.436321
  C      -2.654449     -1.102009      2.335302
  C      -2.855535      0.270976      2.458422
  C      -4.140079      0.751108      2.682876
  F      -4.317638      2.077421      2.875107
  C      -5.246922     -0.107347      2.750040
  C      -6.613491      0.335266      3.042272
  O      -7.542834     -0.421916      3.322766
  C      -7.023401      1.808632      2.916156
  O      -7.228236      2.319813      1.843193
  C      -7.278083      2.504531      4.275334
  O      -6.911812      2.030736      5.313686
  Cl     -8.084538      4.061154      4.129036
  C      -5.015921     -1.480926      2.590656
  C      -7.343782     -5.287651      3.876281
  C      -8.181078     -6.352594      4.307708
  C      -9.285335     -6.155717      5.139440
  C      -9.609693     -4.880068      5.555774
  F     -10.617455     -4.647480      6.398600
  C      -8.849281     -3.784714      5.065277
  C      -9.129138     -2.500485      5.477845
  O      -9.358367     -1.434869      5.803114
  C      -4.261126      0.048672      6.519295
  O      -5.446764     -2.607701      5.752066
  C      -4.758144     -0.672711      7.748136
  O      -5.868768     -0.607745      8.178131
  Cl     -3.489139     -1.675229      8.569663
  C      -7.749321     -3.985665      4.195672
  C      -3.534281     -5.653766      6.458959
  C      -2.452789     -5.501322      7.349244
  C      -2.681632     -5.250370      8.700966
  C      -3.986067     -5.138844      9.173022
  F      -4.174631     -4.849140     10.474071
  C      -5.088466     -5.359080      8.330843
  C      -6.511231     -5.275924      8.700823
  O      -7.406154     -5.851992      8.087961
  C      -7.039480     -4.414578      9.853309
  O      -6.960772     -4.719424     11.016627
  C      -7.877806     -3.201457      9.343593
  O      -8.030690     -2.940282      8.184071
  Cl     -8.545064     -2.238363     10.657393
  C      -4.827479     -5.647718      6.983236
  H      -1.639352     -1.481338      2.207124
  H      -2.021163      0.971263      2.427940
  H      -5.872643     -2.151930      2.600884
  H      -7.935622     -7.375286      4.021653
  H      -9.879543     -6.997869      5.494086
  H      -7.215880     -3.117543      3.819277
  H      -1.427733     -5.531173      6.976460
  H      -1.854989     -5.105246      9.396743
  H      -5.677273     -5.826597      6.324816
  N      -5.038740     -3.404812      4.953615
  N      -3.073890      0.068188      6.070758
  H      -5.062508      0.610016      6.020236
  H      -2.457295     -0.508559      6.669477
