78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.121888994213
  N      -2.664116     -3.918202      2.773829
  C      -2.195767     -4.670065      1.626386
  C      -2.286690     -6.135896      2.019272
  N      -3.541839     -6.319010      2.783798
  C      -4.637733     -6.677950      1.858328
  C      -5.943118     -6.503252      2.626397
  N      -5.703469     -5.362598      3.473489
  Mo     -4.106702     -4.449932      3.955179
  N      -3.095442     -5.499150      5.174675
  C      -2.586208     -6.848160      4.944662
  C      -3.354288     -7.412535      3.763808
  H      -2.723088     -7.487104      5.821644
  H      -1.504408     -6.778486      4.756261
  H      -4.326763     -7.761219      4.121740
  H      -2.824000     -8.251007      3.301415
  H      -6.783700     -6.353141      1.942101
  H      -6.188823     -7.376636      3.248837
  H      -4.624163     -5.980190      1.015528
  H      -4.514550     -7.701590      1.491274
  H      -1.170442     -4.401703      1.355300
  H      -2.842621     -4.439706      0.765436
  H      -1.434400     -6.388595      2.655609
  H      -2.272959     -6.786183      1.140058
  C      -2.182447     -2.613826      2.886378
  C      -0.831464     -2.370417      3.094928
  C      -0.342260     -1.065028      3.145481
  C       1.044059     -0.764496      3.553148
  O       1.672232      0.205660      3.179440
  C       1.602517     -1.711596      4.592273
  O       0.961184     -2.527748      5.206707
  Cl      3.289272     -1.445390      4.915143
  C      -1.192787      0.011950      2.843194
  C      -2.529757     -0.199411      2.624189
  C      -3.063139     -1.501707      2.700240
  C      -4.451280     -1.772669      2.628441
  O      -4.986458     -2.853055      2.924909
  F      -5.287812     -0.754938      2.347233
  C      -6.745660     -4.601530      3.977228
  C      -6.855185     -4.547119      5.370075
  C      -7.848961     -3.791062      5.997034
  C      -7.962593     -3.699340      7.464848
  O      -9.007126     -3.431333      8.037662
  C      -6.691772     -3.883998      8.243923
  O      -5.564423     -3.863537      7.790479
  Cl     -6.960680     -4.059004      9.944483
  C      -8.799888     -3.131514      5.202635
  C      -8.706553     -3.173781      3.829452
  C      -7.671079     -3.867156      3.184788
  C      -7.581106     -3.696253      1.738621
  O      -8.356470     -3.192526      0.996036
  F      -6.391053     -4.156571      1.213570
  C      -2.610438     -4.989100      6.394944
  C      -1.629115     -4.007868      6.364778
  C      -1.133377     -3.455159      7.545651
  C      -0.262466     -2.256682      7.522351
  O       0.653298     -2.041192      8.288210
  C      -0.729689     -1.220339      6.533385
  O      -1.726069     -1.282154      5.848952
  Cl      0.258070      0.215494      6.526929
  C      -1.536062     -3.976179      8.777835
  C      -2.504077     -4.956912      8.825296
  C      -3.084451     -5.443429      7.648946
  C      -4.254483     -6.308415      7.687039
  O      -4.925220     -6.684635      6.773765
  F      -4.616343     -6.669336      8.943614
  H      -0.158895     -3.206384      3.214351
  H      -0.777004      1.007053      2.825128
  H      -3.194802      0.627260      2.428611
  H      -6.223710     -5.214810      5.945514
  H      -9.593202     -2.586924      5.690122
  H      -9.421206     -2.647183      3.214926
  H      -1.219326     -3.688929      5.416039
  H      -1.107663     -3.577221      9.683606
  H      -2.845922     -5.334145      9.776565
  N      -5.157770     -3.627933      5.615442
  N      -5.774364     -3.145719      6.589410
  H      -6.731184     -3.429132      6.800935
  H      -5.338297     -2.455046      7.200464
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.215931275443
  N      -2.650258     -3.912663      2.751452
  C      -2.190332     -4.666838      1.599246
  C      -2.280524     -6.131390      1.991391
  N      -3.533444     -6.315989      2.763434
  C      -4.635474     -6.672931      1.841098
  C      -5.936088     -6.500968      2.615354
  N      -5.699994     -5.359975      3.466999
  Mo     -4.093956     -4.447437      3.944724
  N      -3.074447     -5.501260      5.167376
  C      -2.563462     -6.850541      4.924976
  C      -3.338400     -7.411434      3.743965
  H      -2.698388     -7.495108      5.799692
  H      -1.480790     -6.780377      4.733411
  H      -4.309685     -7.761266      4.105938
  H      -2.809622     -8.249286      3.275276
  H      -6.780186     -6.349699      1.934461
  H      -6.177645     -7.377075      3.237114
  H      -4.625851     -5.972836      0.998981
  H      -4.512457     -7.696925      1.470650
  H      -1.164480     -4.400092      1.322666
  H      -2.841439     -4.434261      0.740812
  H      -1.424788     -6.385598      2.623827
  H      -2.272518     -6.782607      1.110906
  C      -2.163430     -2.614760      2.861396
  C      -0.803876     -2.400351      3.048124
  C      -0.286772     -1.109292      3.102668
  C       1.120354     -0.859917      3.482420
  O       1.767588      0.101041      3.111266
  C       1.682732     -1.856690      4.482547
  O       1.032650     -2.677214      5.087928
  Cl      3.389403     -1.654145      4.761460
  C      -1.123967     -0.008594      2.831184
  C      -2.472710     -0.193538      2.631780
  C      -3.030432     -1.488904      2.698708
  C      -4.425451     -1.745618      2.640349
  O      -4.972051     -2.827493      2.928555
  F      -5.251587     -0.718384      2.373835
  C      -6.753883     -4.608372      3.973879
  C      -6.861298     -4.559299      5.373926
  C      -7.869568     -3.819509      6.021665
  C      -7.976799     -3.730136      7.518244
  O      -9.032339     -3.476149      8.091906
  C      -6.688859     -3.876686      8.320210
  O      -5.516470     -3.835168      7.850036
  Cl     -6.945092     -4.042295     10.019810
  C      -8.832747     -3.169861      5.229582
  C      -8.739497     -3.204898      3.853603
  C      -7.694073     -3.882723      3.192953
  C      -7.628950     -3.698438      1.742971
  O      -8.430651     -3.197664      1.019441
  F      -6.443264     -4.140445      1.185248
  C      -2.603660     -4.972902      6.392841
  C      -1.657680     -3.948380      6.387133
  C      -1.208712     -3.385653      7.588547
  C      -0.397410     -2.142220      7.617756
  O       0.486464     -1.908489      8.417525
  C      -0.890536     -1.083618      6.649661
  O      -1.864923     -1.163180      5.937813
  Cl      0.028891      0.401708      6.730606
  C      -1.608263     -3.938915      8.808709
  C      -2.534909     -4.960574      8.830619
  C      -3.078638     -5.457827      7.640289
  C      -4.215065     -6.374059      7.667832
  O      -4.868632     -6.782381      6.749453
  F      -4.564230     -6.751699      8.926841
  H      -0.146025     -3.253750      3.146372
  H      -0.688404      0.981335      2.816524
  H      -3.126682      0.650056      2.455931
  H      -6.225498     -5.225161      5.947850
  H      -9.634981     -2.636604      5.721478
  H      -9.466266     -2.683946      3.243769
  H      -1.245656     -3.596097      5.447998
  H      -1.212735     -3.529681      9.728580
  H      -2.876487     -5.362342      9.775030
  N      -5.122672     -3.615351      5.595533
  N      -5.709904     -3.091108      6.566968
  H      -6.674767     -3.350096      6.780117
  H      -5.257099     -2.381732      7.159157
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.280260555017
  N      -2.644472     -3.906827      2.746006
  C      -2.179242     -4.670499      1.597152
  C      -2.275479     -6.135066      1.990203
  N      -3.537512     -6.321965      2.757057
  C      -4.638051     -6.679485      1.829129
  C      -5.940202     -6.507691      2.597375
  N      -5.716500     -5.362561      3.451875
  Mo     -4.102865     -4.447881      3.936245
  N      -3.081641     -5.510001      5.176836
  C      -2.578517     -6.862875      4.925743
  C      -3.348743     -7.419072      3.742158
  H      -2.718245     -7.509387      5.799737
  H      -1.493986     -6.798197      4.734266
  H      -4.323934     -7.766719      4.097838
  H      -2.818639     -8.258681      3.274303
  H      -6.781931     -6.357269      1.912022
  H      -6.182971     -7.384526      3.219360
  H      -4.624576     -5.979820      0.985282
  H      -4.511674     -7.705217      1.459727
  H      -1.150144     -4.404576      1.325378
  H      -2.825586     -4.440189      0.733174
  H      -1.423949     -6.390192      2.629465
  H      -2.263392     -6.788885      1.109559
  C      -2.164094     -2.600874      2.863757
  C      -0.803952     -2.375846      3.071514
  C      -0.296620     -1.077950      3.134223
  C       1.103553     -0.811429      3.540377
  O       1.744410      0.156491      3.170775
  C       1.668097     -1.788553      4.571357
  O       1.016916     -2.605285      5.181944
  Cl      3.370550     -1.554460      4.877349
  C      -1.136373      0.020869      2.846586
  C      -2.481796     -0.172925      2.630159
  C      -3.033227     -1.472895      2.692751
  C      -4.425895     -1.730050      2.624223
  O      -4.974468     -2.812985      2.911301
  F      -5.247784     -0.705551      2.347976
  C      -6.787180     -4.619726      3.949005
  C      -6.900190     -4.571289      5.354152
  C      -7.920366     -3.844848      6.012082
  C      -8.023715     -3.751551      7.530039
  O      -9.090515     -3.505949      8.097031
  C      -6.731240     -3.862518      8.361088
  O      -5.515329     -3.807043      7.893557
  Cl     -6.986859     -4.009809     10.055802
  C      -8.891960     -3.205982      5.214851
  C      -8.792877     -3.240748      3.837424
  C      -7.734002     -3.907563      3.170714
  C      -7.681491     -3.717787      1.717117
  O      -8.502301     -3.223171      1.003934
  F      -6.495712     -4.146448      1.141451
  C      -2.601878     -4.990137      6.406195
  C      -1.633718     -3.985446      6.382181
  C      -1.152230     -3.424252      7.572654
  C      -0.300560     -2.205951      7.574458
  O       0.603271     -1.996570      8.360139
  C      -0.760886     -1.134055      6.591278
  O      -1.742155     -1.190252      5.893190
  Cl      0.231657      0.311648      6.632423
  C      -1.549454     -3.956949      8.804644
  C      -2.500820     -4.960317      8.846688
  C      -3.072374     -5.459970      7.666398
  C      -4.227481     -6.359186      7.734622
  O      -4.915793     -6.776721      6.840523
  F      -4.546854     -6.707954      9.013838
  H      -0.141572     -3.227363      3.181349
  H      -0.705921      1.016643      2.838560
  H      -3.140461      0.669538      2.446946
  H      -6.264292     -5.233011      5.933954
  H      -9.704374     -2.679821      5.704976
  H      -9.527364     -2.726967      3.225573
  H      -1.223252     -3.651045      5.433306
  H      -1.129862     -3.549326      9.718652
  H      -2.838336     -5.347873      9.801729
  N      -5.120397     -3.596765      5.559756
  N      -5.684314     -3.030987      6.517617
  H      -6.663481     -3.263689      6.726813
  H      -5.220175     -2.304491      7.089482
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.330885572939
  N      -2.631890     -3.902386      2.727860
  C      -2.174643     -4.674133      1.576479
  C      -2.273107     -6.136484      1.970608
  N      -3.535082     -6.323284      2.743008
  C      -4.641600     -6.680495      1.818607
  C      -5.939984     -6.509083      2.590840
  N      -5.721781     -5.359818      3.447164
  Mo     -4.095516     -4.443633      3.928552
  N      -3.066297     -5.514203      5.179714
  C      -2.568371     -6.867981      4.915818
  C      -3.342853     -7.419873      3.732921
  H      -2.708862     -7.518396      5.788472
  H      -1.482985     -6.806533      4.721044
  H      -4.318992     -7.765323      4.089922
  H      -2.815230     -8.260822      3.261624
  H      -6.783599     -6.358818      1.906718
  H      -6.179902     -7.386996      3.213841
  H      -4.629856     -5.980925      0.973602
  H      -4.515436     -7.707602      1.448756
  H      -1.144189     -4.411599      1.301346
  H      -2.822631     -4.443314      0.712659
  H      -1.420403     -6.392994      2.609130
  H      -2.265388     -6.793230      1.090344
  C      -2.148064     -2.598674      2.849337
  C      -0.783146     -2.388584      3.048203
  C      -0.261429     -1.098144      3.117928
  C       1.149016     -0.861710      3.509032
  O       1.801728      0.103303      3.149359
  C       1.715515     -1.879620      4.510077
  O       1.055884     -2.704228      5.102374
  Cl      3.430977     -1.688561      4.793017
  C      -1.094096      0.014678      2.851794
  C      -2.444944     -0.165437      2.643309
  C      -3.009866     -1.461994      2.693521
  C      -4.406738     -1.705985      2.628891
  O      -4.964725     -2.787503      2.909521
  F      -5.218467     -0.670914      2.363133
  C      -6.805180     -4.622202      3.943148
  C      -6.907159     -4.575731      5.350925
  C      -7.923798     -3.861760      6.024124
  C      -8.005250     -3.765466      7.551566
  O      -9.072346     -3.523078      8.118423
  C      -6.711678     -3.847245      8.396315
  O      -5.476984     -3.783730      7.941518
  Cl     -6.964643     -3.966901     10.086653
  C      -8.912118     -3.229497      5.233879
  C      -8.824344     -3.264382      3.856400
  C      -7.761627     -3.923027      3.175761
  C      -7.730633     -3.731795      1.719569
  O      -8.570395     -3.243494      1.021403
  F      -6.550192     -4.153468      1.123814
  C      -2.593753     -4.987503      6.413021
  C      -1.653200     -3.952831      6.403903
  C      -1.201820     -3.385002      7.605310
  C      -0.395090     -2.134767      7.633357
  O       0.490530     -1.909588      8.434457
  C      -0.884047     -1.047892      6.664469
  O      -1.854535     -1.123593      5.958529
  Cl      0.062964      0.433246      6.755072
  C      -1.590719     -3.940831      8.830338
  C      -2.512281     -4.975297      8.855615
  C      -3.060775     -5.481068      7.665948
  C      -4.190803     -6.418047      7.724886
  O      -4.862854     -6.856067      6.826810
  F      -4.499769     -6.781857      9.005339
  H      -0.128677     -3.250592      3.144767
  H      -0.653554      1.008766      2.850459
  H      -3.097849      0.687336      2.473748
  H      -6.266134     -5.234385      5.930583
  H      -9.726625     -2.708345      5.731496
  H      -9.570731     -2.756221      3.250404
  H      -1.244454     -3.591913      5.460912
  H      -1.192376     -3.525892      9.753586
  H      -2.846686     -5.381540      9.806215
  N      -5.080335     -3.569111      5.527499
  N      -5.621338     -2.972053      6.468806
  H      -6.612530     -3.181783      6.673617
  H      -5.149007     -2.234824      7.019200
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.373075048996
  N      -2.623548     -3.897966      2.720571
  C      -2.168618     -4.677093      1.569412
  C      -2.273155     -6.137762      1.962641
  N      -3.538575     -6.326629      2.733937
  C      -4.647237     -6.684446      1.810757
  C      -5.943628     -6.514963      2.584913
  N      -5.733941     -5.361788      3.442308
  Mo     -4.097481     -4.441238      3.922972
  N      -3.065073     -5.521413      5.182752
  C      -2.574225     -6.877062      4.910452
  C      -3.348782     -7.423272      3.727326
  H      -2.716675     -7.529938      5.781820
  H      -1.488124     -6.821124      4.713348
  H      -4.327688     -7.765464      4.081152
  H      -2.822921     -8.265694      3.254623
  H      -6.787746     -6.366655      1.900401
  H      -6.180445     -7.393848      3.208757
  H      -4.635339     -5.985723      0.964634
  H      -4.519934     -7.712681      1.441359
  H      -1.135708     -4.418437      1.296368
  H      -2.813381     -4.446064      0.702119
  H      -1.423116     -6.396455      2.604813
  H      -2.265036     -6.796408      1.082517
  C      -2.139845     -2.592382      2.848324
  C      -0.776040     -2.381608      3.059339
  C      -0.252867     -1.090392      3.134672
  C       1.155446     -0.850801      3.536794
  O       1.807904      0.115221      3.179917
  C       1.724465     -1.863611      4.551867
  O       1.064869     -2.684567      5.146837
  Cl      3.440189     -1.661175      4.841953
  C      -1.084254      0.021437      2.862753
  C      -2.435600     -0.160704      2.644921
  C      -3.000725     -1.456776      2.689745
  C      -4.403420     -1.696155      2.618401
  O      -4.966465     -2.772666      2.896429
  F      -5.206058     -0.653373      2.349590
  C      -6.831594     -4.631027      3.934949
  C      -6.924968     -4.583946      5.343179
  C      -7.939944     -3.883740      6.026645
  C      -8.004427     -3.782633      7.559742
  O      -9.071226     -3.544976      8.123521
  C      -6.711245     -3.832479      8.420810
  O      -5.474456     -3.758662      7.985223
  Cl     -6.977844     -3.921186     10.109015
  C      -8.944974     -3.261550      5.242925
  C      -8.866472     -3.298500      3.866465
  C      -7.799246     -3.946847      3.174820
  C      -7.787762     -3.756521      1.717362
  O      -8.643745     -3.277438      1.031665
  F      -6.610845     -4.168174      1.106188
  C      -2.590318     -4.991507      6.414273
  C      -1.647288     -3.958679      6.403605
  C      -1.192728     -3.392587      7.605618
  C      -0.375693     -2.147709      7.637148
  O       0.510442     -1.935319      8.438927
  C      -0.848212     -1.043514      6.665542
  O      -1.816376     -1.107157      5.958673
  Cl      0.130852      0.421720      6.759798
  C      -1.582850     -3.945338      8.831701
  C      -2.508498     -4.977891      8.856885
  C      -3.058127     -5.483431      7.667435
  C      -4.191231     -6.420587      7.733217
  O      -4.867237     -6.861853      6.840647
  F      -4.493141     -6.777933      9.018980
  H      -0.123880     -3.246201      3.160570
  H      -0.644859      1.017789      2.866122
  H      -3.088549      0.693417      2.472825
  H      -6.277433     -5.236254      5.924514
  H      -9.762389     -2.747213      5.746018
  H      -9.624087     -2.798855      3.264913
  H      -1.236028     -3.598903      5.459917
  H      -1.182368     -3.531097      9.756168
  H      -2.844515     -5.382967      9.808764
  N      -5.048908     -3.540449      5.486617
  N      -5.578273     -2.914700      6.408045
  H      -6.573709     -3.103803      6.600996
  H      -5.102819     -2.166349      6.938450
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.409676481959
  N      -2.611774     -3.893644      2.713284
  C      -2.160881     -4.679190      1.563046
  C      -2.271264     -6.138218      1.955894
  N      -3.539136     -6.328323      2.726560
  C      -4.651269     -6.685317      1.806094
  C      -5.945506     -6.516092      2.583318
  N      -5.743811     -5.359918      3.441572
  Mo     -4.095476     -4.437661      3.918437
  N      -3.061707     -5.527828      5.185847
  C      -2.575808     -6.883761      4.905594
  C      -3.350673     -7.424306      3.722580
  H      -2.720740     -7.539281      5.775219
  H      -1.489062     -6.833442      4.707226
  H      -4.332004     -7.763125      4.073593
  H      -2.827171     -8.268261      3.248530
  H      -6.790620     -6.369324      1.899324
  H      -6.179303     -7.395516      3.208147
  H      -4.639342     -5.987469      0.958946
  H      -4.524243     -7.714457      1.436935
  H      -1.125882     -4.424871      1.291155
  H      -2.802804     -4.447997      0.692879
  H      -1.423912     -6.399449      2.601195
  H      -2.263538     -6.798790      1.076327
  C      -2.126593     -2.586941      2.845158
  C      -0.764004     -2.376317      3.062018
  C      -0.239313     -1.084686      3.143013
  C       1.168335     -0.849067      3.549969
  O       1.824547      0.115765      3.202162
  C       1.734664     -1.873481      4.563746
  O       1.069233     -2.694885      5.148055
  Cl      3.452623     -1.679700      4.856958
  C      -1.067794      0.027552      2.874017
  C      -2.419814     -0.155467      2.651209
  C      -2.984275     -1.450816      2.688289
  C      -4.393898     -1.683666      2.611245
  O      -4.963620     -2.752123      2.884339
  F      -5.183355     -0.631036      2.339550
  C      -6.851735     -4.636945      3.932221
  C      -6.934210     -4.587769      5.339863
  C      -7.943901     -3.896682      6.031262
  C      -7.990317     -3.787724      7.563491
  O      -9.052572     -3.551636      8.127245
  C      -6.695265     -3.812023      8.435784
  O      -5.474734     -3.733658      8.022049
  Cl     -6.984826     -3.871731     10.123831
  C      -8.964820     -3.283252      5.257199
  C      -8.898604     -3.324669      3.881367
  C      -7.831285     -3.965549      3.179006
  C      -7.838770     -3.778555      1.721032
  O      -8.707797     -3.307867      1.045955
  F      -6.665900     -4.183975      1.097870
  C      -2.589015     -5.000344      6.417843
  C      -1.654389     -3.960134      6.409151
  C      -1.203788     -3.394398      7.612143
  C      -0.395425     -2.143679      7.646220
  O       0.490238     -1.928517      8.445381
  C      -0.877961     -1.031545      6.677192
  O      -1.847803     -1.100439      5.975857
  Cl      0.102300      0.436745      6.773782
  C      -1.586875     -3.951926      8.838253
  C      -2.504889     -4.992346      8.861201
  C      -3.051715     -5.498918      7.670637
  C      -4.177828     -6.447623      7.740638
  O      -4.853066     -6.896356      6.852832
  F      -4.468731     -6.806603      9.029911
  H      -0.114081     -3.243479      3.164040
  H      -0.629125      1.025135      2.883490
  H      -3.072634      0.700267      2.481253
  H      -6.279492     -5.233135      5.921611
  H      -9.781826     -2.772926      5.766667
  H      -9.666267     -2.832515      3.284961
  H      -1.245587     -3.591956      5.466364
  H      -1.188962     -3.536076      9.764066
  H      -2.837339     -5.402141      9.813023
  N      -5.007600     -3.512942      5.439538
  N      -5.531501     -2.858058      6.343336
  H      -6.530829     -3.026608      6.528096
  H      -5.051630     -2.101061      6.853279
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.441712218184
  N      -2.601229     -3.888118      2.708072
  C      -2.154044     -4.678566      1.559188
  C      -2.269601     -6.137057      1.950430
  N      -3.539342     -6.329556      2.719702
  C      -4.654823     -6.685061      1.802428
  C      -5.947003     -6.516911      2.583517
  N      -5.753885     -5.358449      3.443308
  Mo     -4.094123     -4.435095      3.915247
  N      -3.059968     -5.534631      5.188583
  C      -2.577721     -6.890287      4.901043
  C      -3.352323     -7.425216      3.717108
  H      -2.725002     -7.548874      5.768316
  H      -1.490444     -6.845050      4.702116
  H      -4.335929     -7.761140      4.064910
  H      -2.831061     -8.270354      3.241623
  H      -6.793345     -6.372055      1.900442
  H      -6.176960     -7.397408      3.208629
  H      -4.643487     -5.987545      0.954764
  H      -4.528247     -7.714601      1.432699
  H      -1.117160     -4.428238      1.288595
  H      -2.792904     -4.446734      0.686398
  H      -1.425122     -6.401138      2.598684
  H      -2.261503     -6.798462      1.070889
  C      -2.114832     -2.582105      2.841890
  C      -0.753401     -2.371674      3.065474
  C      -0.227778     -1.079990      3.151413
  C       1.179196     -0.847310      3.564704
  O       1.839181      0.114757      3.223604
  C       1.742237     -1.877725      4.583152
  O       1.071704     -2.695495      5.163184
  Cl      3.461020     -1.688072      4.879727
  C      -1.052760      0.032628      2.883182
  C      -2.405286     -0.151103      2.654838
  C      -2.968770     -1.445422      2.685342
  C      -4.385624     -1.671960      2.602318
  O      -4.963145     -2.731563      2.870676
  F      -5.160454     -0.608941      2.325901
  C      -6.869832     -4.644621      3.933140
  C      -6.940585     -4.593314      5.339899
  C      -7.945365     -3.909299      6.038188
  C      -7.975294     -3.792546      7.566125
  O      -9.031271     -3.557918      8.133345
  C      -6.673138     -3.796145      8.445260
  O      -5.479844     -3.714692      8.049901
  Cl     -6.990716     -3.832792     10.136233
  C      -8.981181     -3.304584      5.275112
  C      -8.927813     -3.350708      3.899294
  C      -7.862171     -3.984346      3.186932
  C      -7.887475     -3.800460      1.728750
  O      -8.767677     -3.337493      1.063256
  F      -6.718169     -4.199050      1.095670
  C      -2.590144     -5.008525      6.419995
  C      -1.661864     -3.962604      6.413407
  C      -1.214813     -3.397219      7.617262
  C      -0.411257     -2.143414      7.652850
  O       0.475067     -1.925499      8.448849
  C      -0.900614     -1.026069      6.683487
  O      -1.872680     -1.098343      5.986964
  Cl      0.085023      0.441696      6.776731
  C      -1.593520     -3.957181      8.843604
  C      -2.506065     -5.002727      8.864478
  C      -3.049586     -5.510392      7.672708
  C      -4.171185     -6.466383      7.744138
  O      -4.845257     -6.918885      6.858633
  F      -4.457229     -6.825958      9.035646
  H      -0.106154     -3.240833      3.169746
  H      -0.614939      1.030935      2.898193
  H      -3.057471      0.705801      2.485925
  H      -6.277139     -5.231237      5.920310
  H      -9.796750     -2.797883      5.791025
  H      -9.704794     -2.865654      3.308372
  H      -1.254038     -3.588870      5.471763
  H      -1.198318     -3.539895      9.770327
  H      -2.837061     -5.414918      9.816032
  N      -4.962867     -3.491498      5.387116
  N      -5.485340     -2.807104      6.276920
  H      -6.486818     -2.956393      6.456713
  H      -4.999459     -2.043182      6.765977
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.468972327647
  N      -2.590712     -3.881611      2.705285
  C      -2.147515     -4.676348      1.557915
  C      -2.267935     -6.135210      1.946471
  N      -3.538993     -6.330452      2.713851
  C      -4.658131     -6.683157      1.800281
  C      -5.948272     -6.516028      2.585731
  N      -5.763353     -5.356093      3.447818
  Mo     -4.092332     -4.432887      3.914015
  N      -3.059259     -5.542033      5.191692
  C      -2.579595     -6.896658      4.897169
  C      -3.353620     -7.426090      3.711611
  H      -2.729242     -7.558699      5.761640
  H      -1.491890     -6.856110      4.698339
  H      -4.339295     -7.759388      4.056158
  H      -2.834711     -8.272338      3.234786
  H      -6.795906     -6.373000      1.903778
  H      -6.174280     -7.397953      3.210410
  H      -4.647531     -5.985411      0.952627
  H      -4.533051     -7.712741      1.429079
  H      -1.108893     -4.430165      1.288362
  H      -2.783300     -4.443390      0.682825
  H      -1.426376     -6.402699      2.597307
  H      -2.259059     -6.796440      1.066399
  C      -2.102740     -2.577522      2.838567
  C      -0.741929     -2.366663      3.068613
  C      -0.216643     -1.075054      3.158661
  C       1.189505     -0.845273      3.578604
  O       1.854077      0.113359      3.244031
  C       1.747336     -1.881627      4.602043
  O       1.070624     -2.695106      5.177900
  Cl      3.466471     -1.698044      4.901832
  C      -1.038200      0.038170      2.890926
  C      -2.390801     -0.146412      2.656977
  C      -2.952884     -1.439912      2.681319
  C      -4.376608     -1.660108      2.591334
  O      -4.963609     -2.710254      2.854904
  F      -5.135408     -0.586487      2.307835
  C      -6.885113     -4.651994      3.937909
  C      -6.944751     -4.597982      5.343729
  C      -7.946028     -3.918799      6.046861
  C      -7.964302     -3.795228      7.567734
  O      -9.013563     -3.562251      8.140046
  C      -6.651477     -3.785127      8.451008
  O      -5.486479     -3.702280      8.068401
  Cl     -6.999808     -3.806795     10.147770
  C      -8.994389     -3.322337      5.294415
  C      -8.952868     -3.373560      3.918279
  C      -7.889954     -4.001175      3.198355
  C      -7.930479     -3.820686      1.739754
  O      -8.819697     -3.364504      1.082163
  F      -6.764055     -4.212669      1.099650
  C      -2.593194     -5.018068      6.422620
  C      -1.672043     -3.965698      6.417726
  C      -1.228019     -3.399890      7.621594
  C      -0.430008     -2.142868      7.655753
  O       0.458637     -1.919309      8.446590
  C      -0.929523     -1.024620      6.685173
  O      -1.905716     -1.101849      5.995731
  Cl      0.059317      0.443437      6.768297
  C      -1.601304     -3.962103      8.848683
  C      -2.507526     -5.013156      8.868502
  C      -3.048123     -5.522795      7.675970
  C      -4.164345     -6.485876      7.748543
  O      -4.837492     -6.941793      6.864738
  F      -4.446439     -6.846713      9.041727
  H      -0.096919     -3.237123      3.176276
  H      -0.601549      1.036918      2.911319
  H      -3.042179      0.711268      2.488676
  H      -6.271541     -5.227966      5.921574
  H      -9.808199     -2.818542      5.815775
  H      -9.737653     -2.894974      3.332107
  H      -1.266510     -3.586887      5.476928
  H      -1.208680     -3.542820      9.775593
  H      -2.836291     -5.427298      9.819971
  N      -4.914396     -3.473475      5.331462
  N      -5.438368     -2.759626      6.210115
  H      -6.439941     -2.890616      6.387789
  H      -4.944719     -1.991062      6.677969
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.491278018958
  N      -2.580092     -3.874551      2.703921
  C      -2.141520     -4.673321      1.558014
  C      -2.266401     -6.133331      1.942789
  N      -3.538017     -6.331779      2.708258
  C      -4.661695     -6.680053      1.799328
  C      -5.949397     -6.513801      2.590084
  N      -5.771840     -5.353249      3.455363
  Mo     -4.089414     -4.431525      3.914333
  N      -3.058768     -5.550212      5.194843
  C      -2.580796     -6.903204      4.893310
  C      -3.354220     -7.427605      3.705633
  H      -2.732593     -7.569094      5.754573
  H      -1.492758     -6.866811      4.694995
  H      -4.341665     -7.758507      4.047314
  H      -2.837918     -8.275095      3.227645
  H      -6.798642     -6.372566      1.909767
  H      -6.171201     -7.397543      3.213675
  H      -4.652171     -5.981385      0.952266
  H      -4.539662     -7.709334      1.425484
  H      -1.101363     -4.431516      1.288818
  H      -2.774475     -4.438620      0.681137
  H      -1.427552     -6.404813      2.595557
  H      -2.256459     -6.793286      1.061505
  C      -2.090201     -2.573203      2.833782
  C      -0.729603     -2.361492      3.070112
  C      -0.205632     -1.070021      3.163988
  C       1.199533     -0.842431      3.591064
  O       1.868848      0.112653      3.261596
  C       1.751265     -1.882539      4.621143
  O       1.068162     -2.690208      5.195587
  Cl      3.470251     -1.704663      4.923729
  C      -1.024204      0.043981      2.896442
  C      -2.376440     -0.141595      2.656692
  C      -2.936845     -1.434646      2.674949
  C      -4.366672     -1.648761      2.576747
  O      -4.964891     -2.689084      2.835516
  F      -5.108545     -0.565148      2.282851
  C      -6.897894     -4.659517      3.947400
  C      -6.948336     -4.601994      5.352880
  C      -7.948502     -3.926021      6.058151
  C      -7.962717     -3.797140      7.570276
  O      -9.006499     -3.566621      8.147263
  C      -6.638422     -3.781771      8.456111
  O      -5.492841     -3.698621      8.079622
  Cl     -7.016141     -3.797704     10.160716
  C      -9.006339     -3.337385      5.314683
  C      -8.974616     -3.393877      3.938082
  C      -7.914653     -4.016699      3.213976
  C      -7.967477     -3.839483      1.754372
  O      -8.863992     -3.389108      1.103331
  F      -6.803076     -4.224040      1.109585
  C      -2.597132     -5.028278      6.425514
  C      -1.683256     -3.969203      6.422061
  C      -1.242047     -3.402115      7.625451
  C      -0.448618     -2.142625      7.656392
  O       0.443101     -1.912800      8.441463
  C      -0.957153     -1.025997      6.683164
  O      -1.938092     -1.106800      6.001232
  Cl      0.036709      0.440520      6.751489
  C      -1.610482     -3.965952      8.853494
  C      -2.510377     -5.022319      8.872790
  C      -3.047745     -5.534832      7.679728
  C      -4.158884     -6.503747      7.752272
  O      -4.831023     -6.961780      6.868934
  F      -4.439549     -6.865925      9.046331
  H      -0.086589     -3.232705      3.182218
  H      -0.589069      1.043052      2.922382
  H      -3.026960      0.716577      2.488715
  H      -6.264098     -5.223198      5.927361
  H      -9.818810     -2.836003      5.839899
  H      -9.765419     -2.921133      3.355249
  H      -1.280375     -3.586577      5.481789
  H      -1.220732     -3.544200      9.780268
  H      -2.837409     -5.437467      9.824253
  N      -4.862785     -3.455424      5.276370
  N      -5.390173     -2.714433      6.145721
  H      -6.390187     -2.829593      6.323600
  H      -4.887495     -1.943426      6.592977
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.509243148561
  N      -2.568259     -3.867984      2.702808
  C      -2.135461     -4.671096      1.558272
  C      -2.264941     -6.132601      1.938621
  N      -3.536284     -6.333871      2.702612
  C      -4.665984     -6.675333      1.799572
  C      -5.950451     -6.508778      2.596659
  N      -5.778352     -5.348462      3.465826
  Mo     -4.083668     -4.430850      3.915315
  N      -3.057717     -5.558457      5.197666
  C      -2.580995     -6.909464      4.889249
  C      -3.354136     -7.429735      3.699456
  H      -2.734812     -7.579292      5.747168
  H      -1.492697     -6.876716      4.691859
  H      -4.343053     -7.758030      4.039191
  H      -2.841053     -8.279066      3.220894
  H      -6.801739     -6.368955      1.918699
  H      -6.168304     -7.394444      3.218787
  H      -4.657546     -5.975132      0.953599
  H      -4.549495     -7.704090      1.421950
  H      -1.093956     -4.434399      1.288373
  H      -2.765945     -4.433836      0.680227
  H      -1.428486     -6.408831      2.592518
  H      -2.254077     -6.790382      1.055563
  C      -2.075456     -2.569538      2.826189
  C      -0.714879     -2.357307      3.068334
  C      -0.192469     -1.066081      3.166227
  C       1.211434     -0.840686      3.600810
  O       1.885870      0.110999      3.275504
  C       1.755544     -1.883440      4.637637
  O       1.065453     -2.684414      5.212080
  Cl      3.474344     -1.713096      4.942522
  C      -1.008281      0.049138      2.899118
  C      -2.359680     -0.136948      2.653286
  C      -2.918671     -1.429848      2.665069
  C      -4.353218     -1.637797      2.557095
  O      -4.964465     -2.667944      2.811018
  F      -5.077551     -0.545392      2.248666
  C      -6.907718     -4.665504      3.961732
  C      -6.952270     -4.604166      5.367705
  C      -7.954507     -3.932037      6.072456
  C      -7.972730     -3.802324      7.575564
  O      -9.013198     -3.577032      8.156520
  C      -6.638762     -3.790321      8.461117
  O      -5.502237     -3.705408      8.085382
  Cl     -7.037649     -3.812794     10.174188
  C      -9.018420     -3.350467      5.335694
  C      -8.993217     -3.410838      3.958421
  C      -7.935475     -4.029308      3.233671
  C      -7.997414     -3.854654      1.772405
  O      -8.899930     -3.409611      1.126701
  F      -6.834116     -4.230495      1.124667
  C      -2.601195     -5.038520      6.428810
  C      -1.696180     -3.971488      6.426372
  C      -1.258284     -3.401712      7.628757
  C      -0.470482     -2.139210      7.654719
  O       0.424436     -1.901552      8.433525
  C      -0.988747     -1.027116      6.677914
  O      -1.975265     -1.111706      6.004543
  Cl      0.009305      0.437785      6.727115
  C      -1.621503     -3.967246      8.857840
  C      -2.513619     -5.030053      8.877173
  C      -3.047041     -5.546897      7.683966
  C      -4.152104     -6.522196      7.756108
  O      -4.822546     -6.982584      6.872652
  F      -4.431835     -6.886273      9.050389
  H      -0.073900     -3.229115      3.185828
  H      -0.574570      1.048350      2.931191
  H      -3.009098      0.721786      2.485658
  H      -6.255957     -5.215803      5.938174
  H      -9.830858     -2.852109      5.863164
  H      -9.788190     -2.943199      3.377265
  H      -1.297131     -3.585487      5.486106
  H      -1.235431     -3.542030      9.784272
  H      -2.838794     -5.445886      9.828769
  N      -4.809564     -3.430570      5.228289
  N      -5.342591     -2.667898      6.089758
  H      -6.340764     -2.770777      6.268091
  H      -4.830765     -1.896103      6.519265
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.523970791601
  N      -2.555440     -3.862926      2.700897
  C      -2.129495     -4.670676      1.557494
  C      -2.263925     -6.133469      1.933456
  N      -3.534213     -6.336595      2.696748
  C      -4.671400     -6.668908      1.800741
  C      -5.951672     -6.500673      2.604946
  N      -5.782392     -5.341292      3.478211
  Mo     -4.074567     -4.431012      3.915616
  N      -3.056131     -5.565587      5.199491
  C      -2.580496     -6.914696      4.884934
  C      -3.353826     -7.432092      3.693491
  H      -2.736151     -7.588184      5.739688
  H      -1.491978     -6.884874      4.688804
  H      -4.343920     -7.757385      4.032508
  H      -2.844598     -8.284055      3.215229
  H      -6.805456     -6.361812      1.930067
  H      -6.166109     -7.388174      3.225539
  H      -4.663850     -5.966715      0.956228
  H      -4.563011     -7.697005      1.418484
  H      -1.086839     -4.439905      1.285775
  H      -2.757936     -4.430114      0.678863
  H      -1.429414     -6.414973      2.587656
  H      -2.252577     -6.788564      1.048311
  C      -2.058563     -2.566983      2.815369
  C      -0.698035     -2.355545      3.063156
  C      -0.176391     -1.064867      3.165576
  C       1.225991     -0.842107      3.608015
  O       1.905769      0.106374      3.285956
  C       1.761374     -1.886256      4.651316
  O       1.064164     -2.679714      5.227233
  Cl      3.480224     -1.725367      4.957790
  C      -0.989277      0.052177      2.899033
  C      -2.339521     -0.133180      2.646432
  C      -2.898132     -1.425923      2.651061
  C      -4.335716     -1.627482      2.531356
  O      -4.961255     -2.647444      2.780361
  F      -5.042495     -0.527647      2.204648
  C      -6.914348     -4.669346      3.979772
  C      -6.956328     -4.604751      5.386921
  C      -7.963992     -3.939074      6.089549
  C      -7.991874     -3.814890      7.584982
  O      -9.030772     -3.598787      8.170202
  C      -6.650991     -3.812815      8.465396
  O      -5.518457     -3.722633      8.086326
  Cl     -7.056868     -3.855814     10.186588
  C      -9.031425     -3.363831      5.357304
  C      -9.009209     -3.425328      3.979138
  C      -7.952142     -4.038820      3.256243
  C      -8.020659     -3.865624      1.792869
  O      -8.928755     -3.426197      1.151744
  F      -6.857843     -4.231261      1.142656
  C      -2.605334     -5.047022      6.431903
  C      -1.710778     -3.970818      6.430176
  C      -1.277219     -3.396884      7.631352
  C      -0.495829     -2.130795      7.651935
  O       0.401523     -1.884975      8.425218
  C      -1.022689     -1.024416      6.671268
  O      -2.015053     -1.111681      6.006581
  Cl     -0.020718      0.438335      6.700406
  C      -1.635418     -3.964304      8.861289
  C      -2.518237     -5.034715      8.880846
  C      -3.046494     -5.557438      7.687765
  C      -4.144386     -6.540149      7.759309
  O      -4.812044     -7.003673      6.875297
  F      -4.423230     -6.906407      9.053323
  H      -0.059623     -3.228253      3.186811
  H      -0.556306      1.051223      2.937915
  H      -2.987227      0.726569      2.479002
  H      -6.247111     -5.206249      5.952717
  H      -9.845636     -2.870183      5.885958
  H      -9.807025     -2.962177      3.398403
  H      -1.316383     -3.581983      5.489402
  H      -1.254155     -3.534708      9.787473
  H      -2.841739     -5.451080      9.832644
  N      -4.757665     -3.395135      5.191532
  N      -5.297711     -2.617662      6.046153
  H      -6.295195     -2.711476      6.223880
  H      -4.777141     -1.845847      6.461647
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.536409229445
  N      -2.543373     -3.859813      2.698256
  C      -2.124725     -4.671808      1.555384
  C      -2.263979     -6.135253      1.927539
  N      -3.532595     -6.339426      2.691097
  C      -4.678074     -6.661259      1.802684
  C      -5.953417     -6.490989      2.614222
  N      -5.784443     -5.332998      3.491351
  Mo     -4.063260     -4.432571      3.914672
  N      -3.054630     -5.571060      5.200310
  C      -2.579736     -6.918560      4.880612
  C      -3.353703     -7.434235      3.688312
  H      -2.736674     -7.595407      5.732508
  H      -1.491038     -6.890444      4.685758
  H      -4.344619     -7.756471      4.027758
  H      -2.848535     -8.289248      3.211009
  H      -6.809961     -6.352928      1.942809
  H      -6.164881     -7.380257      3.233325
  H      -4.671256     -5.956669      0.959971
  H      -4.579216     -7.688521      1.415199
  H      -1.081187     -4.447176      1.280956
  H      -2.751655     -4.427509      0.676674
  H      -1.430797     -6.421982      2.581291
  H      -2.252614     -6.787558      1.040249
  C      -2.041991     -2.565432      2.802817
  C      -0.681672     -2.356347      3.056579
  C      -0.159665     -1.066527      3.164278
  C       1.241074     -0.846757      3.614532
  O       1.925775      0.098998      3.295059
  C       1.768022     -1.891397      4.663180
  O       1.064360     -2.677272      5.241496
  Cl      3.487452     -1.741328      4.969827
  C      -0.969554      0.052740      2.898566
  C      -2.318481     -0.130655      2.638086
  C      -2.877832     -1.423056      2.634319
  C      -4.316899     -1.618334      2.500198
  O      -4.956894     -2.628535      2.743730
  F      -5.006600     -0.512197      2.152890
  C      -6.918252     -4.671893      3.999636
  C      -6.959550     -4.604532      5.408111
  C      -7.974356     -3.946662      6.107930
  C      -8.013446     -3.832384      7.598181
  O      -9.051392     -3.627370      8.188449
  C      -6.668223     -3.844363      8.468021
  O      -5.538785     -3.746299      8.081100
  Cl     -7.064828     -3.917954     10.196475
  C      -9.043923     -3.377000      5.378355
  C      -9.022459     -3.437880      3.999303
  C      -7.964660     -4.046467      3.279523
  C      -8.038176     -3.874191      1.813846
  O      -8.951943     -3.440748      1.176930
  F      -6.875869     -4.229308      1.160633
  C      -2.609841     -5.053086      6.434675
  C      -1.726937     -3.966877      6.433814
  C      -1.298745     -3.388131      7.634046
  C      -0.524034     -2.118157      7.650355
  O       0.374401     -1.865168      8.419968
  C      -1.056823     -1.016993      6.666040
  O      -2.054621     -1.105150      6.009237
  Cl     -0.050485      0.442785      6.676924
  C      -1.652478     -3.958023      8.864374
  C      -2.524756     -5.036948      8.883724
  C      -3.046610     -5.566433      7.690696
  C      -4.136318     -6.557797      7.761495
  O      -4.800265     -7.025237      6.876618
  F      -4.413640     -6.926718      9.054981
  H      -0.046366     -3.230417      3.186720
  H      -0.536580      1.051377      2.944992
  H      -2.963885      0.730611      2.470520
  H      -6.237157     -5.195514      5.968849
  H      -9.860946     -2.888854      5.907620
  H      -9.822263     -2.978600      3.418238
  H      -1.337742     -3.575418      5.492213
  H      -1.277028     -3.523779      9.790722
  H      -2.846836     -5.454229      9.835601
  N      -4.707932     -3.352860      5.162959
  N      -5.253292     -2.565102      6.010248
  H      -6.251673     -2.651423      6.187154
  H      -4.723758     -1.793289      6.413594
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.546940818449
  N      -2.533110     -3.858870      2.695618
  C      -2.121773     -4.674075      1.552294
  C      -2.265557     -6.137492      1.921323
  N      -3.532121     -6.341937      2.686142
  C      -4.685999     -6.652504      1.805162
  C      -5.956033     -6.480448      2.623743
  N      -5.784993     -5.324226      3.504365
  Mo     -4.050520     -4.435834      3.912734
  N      -3.053599     -5.575288      5.200672
  C      -2.579034     -6.921508      4.876436
  C      -3.354264     -7.436059      3.684139
  H      -2.736359     -7.601616      5.725668
  H      -1.490254     -6.893624      4.682468
  H      -4.345668     -7.755404      4.024891
  H      -2.853111     -8.294133      3.207999
  H      -6.815303     -6.343018      1.955802
  H      -6.165131     -7.371432      3.241336
  H      -4.679552     -5.944990      0.964736
  H      -4.597182     -7.678639      1.411847
  H      -1.077650     -4.455316      1.274566
  H      -2.747742     -4.425612      0.674025
  H      -1.433083     -6.429198      2.573945
  H      -2.254771     -6.787147      1.031986
  C      -2.027340     -2.564909      2.790376
  C      -0.667509     -2.359749      3.051050
  C      -0.143916     -1.071100      3.164784
  C       1.255028     -0.854653      3.622912
  O       1.944203      0.088681      3.305529
  C       1.773749     -1.898972      4.676024
  O       1.063904     -2.676765      5.257468
  Cl      3.494303     -1.761057      4.981984
  C      -0.950559      0.050595      2.899802
  C      -2.298015     -0.129692      2.629924
  C      -2.859219     -1.421357      2.616457
  C      -4.298572     -1.610450      2.464760
  O      -4.952390     -2.611378      2.701767
  F      -4.971276     -0.498768      2.095081
  C      -6.919714     -4.673098      4.019998
  C      -6.960598     -4.603634      5.429352
  C      -7.982275     -3.953646      6.126640
  C      -8.030301     -3.851766      7.614533
  O      -9.066995     -3.657744      8.210794
  C      -6.682426     -3.879044      8.468565
  O      -5.557444     -3.771571      8.068655
  Cl     -7.054782     -3.989346     10.202624
  C      -9.053468     -3.388467      5.398886
  C      -9.032089     -3.447606      4.019094
  C      -7.972814     -4.051968      3.302188
  C      -8.050793     -3.880002      1.834452
  O      -8.970497     -3.452391      1.201983
  F      -6.889587     -4.224933      1.176938
  C      -2.614988     -5.057808      6.437566
  C      -1.745704     -3.960505      6.437775
  C      -1.324243     -3.376403      7.637219
  C      -0.558682     -2.101203      7.649494
  O       0.339437     -1.839665      8.416594
  C      -1.098444     -1.006887      6.661049
  O      -2.101816     -1.098172      6.012701
  Cl     -0.090882      0.451750      6.652788
  C      -1.672854     -3.949740      8.867626
  C      -2.532401     -5.038779      8.886339
  C      -3.046775     -5.575793      7.693198
  C      -4.126620     -6.577788      7.763573
  O      -4.786290     -7.050146      6.877995
  F      -4.400617     -6.950205      9.056532
  H      -0.035917     -3.235641      3.187950
  H      -0.516872      1.048550      2.954411
  H      -2.940477      0.733548      2.461546
  H      -6.225285     -5.184030      5.984756
  H      -9.873246     -2.905648      5.928942
  H      -9.833370     -2.991212      3.437759
  H      -1.363034     -3.565712      5.495110
  H      -1.304321     -3.510403      9.794427
  H      -2.852546     -5.457888      9.838144
  N      -4.658371     -3.309809      5.136866
  N      -5.203813     -2.511968      5.975698
  H      -6.203659     -2.589718      6.153288
  H      -4.663753     -1.740287      6.366509
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.555767145028
  N      -2.526098     -3.859854      2.693126
  C      -2.121469     -4.677123      1.548446
  C      -2.268670     -6.140181      1.915495
  N      -3.532956     -6.344555      2.682527
  C      -4.694516     -6.644027      1.808079
  C      -5.959597     -6.470561      2.632688
  N      -5.785134     -5.316105      3.516192
  Mo     -4.037793     -4.441003      3.910057
  N      -3.053277     -5.577905      5.201852
  C      -2.578214     -6.923165      4.873396
  C      -3.355296     -7.437665      3.681894
  H      -2.734365     -7.606321      5.720325
  H      -1.489565     -6.893659      4.679338
  H      -4.346829     -7.754636      4.024547
  H      -2.857529     -8.298548      3.207196
  H      -6.821182     -6.333909      1.967649
  H      -6.167041     -7.363028      3.248943
  H      -4.687841     -5.933141      0.970375
  H      -4.615152     -7.668713      1.408513
  H      -1.077128     -4.463228      1.267112
  H      -2.747075     -4.424619      0.671048
  H      -1.436205     -6.435879      2.566509
  H      -2.258768     -6.787819      1.024560
  C      -2.016982     -2.565016      2.778510
  C      -0.657940     -2.364249      3.046910
  C      -0.132358     -1.076731      3.166982
  C       1.265121     -0.862751      3.631390
  O       1.957095      0.078974      3.314772
  C       1.778338     -1.905614      4.687607
  O       1.063975     -2.675215      5.274006
  Cl      3.500931     -1.779708      4.989126
  C      -0.936328      0.047019      2.903283
  C      -2.282113     -0.130048      2.623108
  C      -2.845173     -1.420796      2.598256
  C      -4.283893     -1.604452      2.425606
  O      -4.949896     -2.597063      2.654574
  F      -4.939488     -0.488176      2.031864
  C      -6.920359     -4.673611      4.039192
  C      -6.960987     -4.602574      5.448688
  C      -7.988512     -3.959330      6.143569
  C      -8.042926     -3.871027      7.631060
  O      -9.078450     -3.686392      8.232911
  C      -6.694436     -3.915386      8.467007
  O      -5.575529     -3.798068      8.050275
  Cl     -7.034320     -4.066167     10.203650
  C      -9.060614     -3.397348      5.416957
  C      -9.039008     -3.454716      4.036682
  C      -7.977966     -4.056175      3.322134
  C      -8.060129     -3.884733      1.852835
  O      -8.985771     -3.462895      1.224725
  F      -6.900736     -4.221176      1.190225
  C      -2.620547     -5.060709      6.441494
  C      -1.765120     -3.952340      6.443402
  C      -1.350475     -3.363651      7.642627
  C      -0.592142     -2.084211      7.653187
  O       0.304576     -1.817201      8.420087
  C      -1.133523     -0.993689      6.661126
  O      -2.142167     -1.083531      6.020244
  Cl     -0.119979      0.460158      6.637173
  C      -1.694456     -3.941196      8.872564
  C      -2.540913     -5.040340      8.889798
  C      -3.047309     -5.584535      7.696177
  C      -4.117071     -6.597388      7.766174
  O      -4.772857     -7.074214      6.880007
  F      -4.386513     -6.974064      9.058615
  H      -0.030027     -3.241964      3.190340
  H      -0.502004      1.044298      2.966456
  H      -2.921661      0.735138      2.453537
  H      -6.213754     -5.172400      5.999266
  H      -9.882678     -2.918956      5.947852
  H      -9.841238     -3.000290      3.455096
  H      -1.389180     -3.554106      5.499774
  H      -1.332925     -3.497608      9.800216
  H      -2.859171     -5.461961      9.841224
  N      -4.609667     -3.270215      5.109442
  N      -5.149650     -2.461112      5.940240
  H      -6.150868     -2.529577      6.120626
  H      -4.598270     -1.689991      6.317860
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.563098775890
  N      -2.521673     -3.862899      2.690545
  C      -2.123380     -4.681302      1.543702
  C      -2.273077     -6.144025      1.909951
  N      -3.534890     -6.347789      2.680249
  C      -4.703292     -6.636493      1.811464
  C      -5.963953     -6.461188      2.641176
  N      -5.784912     -5.308165      3.526623
  Mo     -4.024789     -4.447836      3.906879
  N      -3.052879     -5.579610      5.204244
  C      -2.576840     -6.924158      4.871365
  C      -3.356696     -7.439449      3.681459
  H      -2.730117     -7.610102      5.716419
  H      -1.488681     -6.891642      4.675680
  H      -4.348111     -7.754295      4.026509
  H      -2.861814     -8.302928      3.208438
  H      -6.827375     -6.325310      1.978449
  H      -6.170576     -7.354642      3.256551
  H      -4.695696     -5.921942      0.976803
  H      -4.632656     -7.659449      1.405479
  H      -1.079154     -4.471321      1.258624
  H      -2.749249     -4.424984      0.667675
  H      -1.439930     -6.442674      2.558870
  H      -2.264636     -6.790487      1.018061
  C      -2.010166     -2.566163      2.767572
  C      -0.652396     -2.369572      3.045037
  C      -0.124955     -1.082993      3.171575
  C       1.271184     -0.870443      3.641112
  O       1.964530      0.070523      3.324726
  C       1.780865     -1.911479      4.699057
  O       1.063049     -2.672871      5.291410
  Cl      3.506026     -1.797444      4.993496
  C      -0.926633      0.042337      2.909189
  C      -2.270290     -0.131816      2.617491
  C      -2.834719     -1.421572      2.579947
  C      -4.272147     -1.600220      2.383256
  O      -4.948811     -2.585320      2.602825
  F      -4.909676     -0.480069      1.964193
  C      -6.920125     -4.672278      4.057050
  C      -6.960403     -4.600426      5.466145
  C      -7.992303     -3.962459      6.158917
  C      -8.051075     -3.888672      7.646571
  O      -9.085659     -3.711491      8.253139
  C      -6.703098     -3.950474      8.463839
  O      -5.592247     -3.822149      8.027735
  Cl     -7.008050     -4.144646     10.199677
  C      -9.064627     -3.402337      5.433297
  C      -9.042807     -3.457871      4.052696
  C      -7.980396     -4.057549      3.339607
  C      -8.066864     -3.886874      1.869380
  O      -8.997976     -3.470150      1.245527
  F      -6.909807     -4.216453      1.201383
  C      -2.625743     -5.063422      6.446609
  C      -1.785486     -3.943405      6.450610
  C      -1.377810     -3.350777      7.649770
  C      -0.627441     -2.066816      7.659495
  O       0.266646     -1.794226      8.427573
  C      -1.169592     -0.979929      6.663784
  O      -2.183537     -1.068108      6.030460
  Cl     -0.149706      0.468333      6.624007
  C      -1.716059     -3.933652      8.878993
  C      -2.547967     -5.043723      8.894292
  C      -3.046139     -5.594748      7.699933
  C      -4.104626     -6.619487      7.769373
  O      -4.756728     -7.100404      6.882712
  F      -4.367662     -7.002335      9.061085
  H      -0.027955     -3.248843      3.195094
  H      -0.492071      1.038977      2.981245
  H      -2.907076      0.735042      2.446143
  H      -6.202761     -5.160067      6.012576
  H      -9.888284     -2.927474      5.965172
  H      -9.845566     -3.004466      3.471125
  H      -1.417751     -3.540462      5.506059
  H      -1.361631     -3.486229      9.807587
  H      -2.863363     -5.468923      9.845111
  N      -4.561141     -3.235005      5.080223
  N      -5.089706     -2.411217      5.903780
  H      -6.091271     -2.467997      6.089581
  H      -4.525368     -1.641742      6.266919
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.569038176520
  N      -2.522458     -3.864050      2.687895
  C      -2.128497     -4.682875      1.538969
  C      -2.276862     -6.145503      1.906452
  N      -3.535787     -6.350320      2.680608
  C      -4.709115     -6.631135      1.816022
  C      -5.966693     -6.455445      2.649294
  N      -5.785135     -5.302690      3.535351
  Mo     -4.014082     -4.454725      3.903828
  N      -3.053047     -5.577270      5.209824
  C      -2.573969     -6.920943      4.872835
  C      -3.355628     -7.439224      3.684724
  H      -2.722276     -7.609450      5.716454
  H      -1.486605     -6.882892      4.674489
  H      -4.346633     -7.753259      4.031836
  H      -2.861537     -8.304647      3.214417
  H      -6.831457     -6.322210      1.987809
  H      -6.171709     -7.349541      3.264537
  H      -4.700847     -5.912864      0.984477
  H      -4.644281     -7.652100      1.403852
  H      -1.084922     -4.474175      1.250407
  H      -2.755437     -4.424841      0.664396
  H      -1.441949     -6.443958      2.553261
  H      -2.268892     -6.792132      1.014637
  C      -2.011117     -2.564337      2.756196
  C      -0.654808     -2.370057      3.041901
  C      -0.126555     -1.083845      3.172778
  C       1.270317     -0.870170      3.640767
  O       1.960961      0.071887      3.321151
  C       1.785791     -1.908868      4.696111
  O       1.070507     -2.663948      5.298950
  Cl      3.515276     -1.803845      4.970995
  C      -0.928331      0.041741      2.913334
  C      -2.269937     -0.131416      2.611236
  C      -2.833684     -1.420834      2.560432
  C      -4.269350     -1.597096      2.337446
  O      -4.954024     -2.576753      2.546114
  F      -4.889248     -0.474938      1.891605
  C      -6.921721     -4.673892      4.072409
  C      -6.962641     -4.601546      5.480871
  C      -7.999378     -3.968606      6.170854
  C      -8.061746     -3.906566      7.658740
  O      -9.096285     -3.735818      8.268420
  C      -6.714510     -3.981682      8.459686
  O      -5.612838     -3.839476      8.003422
  Cl     -6.986812     -4.218968     10.191986
  C      -9.072104     -3.412112      5.444955
  C      -9.049311     -3.467127      4.064139
  C      -7.984372     -4.063989      3.352810
  C      -8.074894     -3.896222      1.881895
  O      -9.011614     -3.487122      1.260982
  F      -6.919787     -4.219992      1.209502
  C      -2.631777     -5.062294      6.455100
  C      -1.799450     -3.935709      6.465623
  C      -1.397991     -3.344659      7.667737
  C      -0.640033     -2.064997      7.685518
  O       0.247128     -1.800031      8.464367
  C      -1.154919     -0.972494      6.681536
  O      -2.167274     -1.042483      6.042947
  Cl     -0.106341      0.453916      6.639937
  C      -1.740426     -3.931941      8.893943
  C      -2.565120     -5.046969      8.902594
  C      -3.053001     -5.600270      7.704891
  C      -4.106967     -6.630057      7.768093
  O      -4.755608     -7.108806      6.877745
  F      -4.370582     -7.019874      9.057420
  H      -0.032413     -3.249991      3.197570
  H      -0.494866      1.038316      2.993043
  H      -2.905281      0.736114      2.438091
  H      -6.194992     -5.149243      6.024612
  H      -9.897916     -2.940864      5.976910
  H      -9.852951     -3.016186      3.481962
  H      -1.433481     -3.529745      5.522156
  H      -1.392808     -3.485266      9.825459
  H      -2.884018     -5.475090      9.850944
  N      -4.518620     -3.203063      5.049283
  N      -5.032161     -2.361333      5.865207
  H      -6.032997     -2.406289      6.059407
  H      -4.454847     -1.593569      6.212217
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.573752166673
  N      -2.523718     -3.868426      2.684441
  C      -2.134894     -4.687301      1.532546
  C      -2.282491     -6.150101      1.901578
  N      -3.538329     -6.355004      2.680891
  C      -4.716814     -6.626916      1.820411
  C      -5.971392     -6.448562      2.656834
  N      -5.785613     -5.295385      3.542058
  Mo     -4.002250     -4.463620      3.900458
  N      -3.052266     -5.578001      5.215516
  C      -2.569737     -6.920151      4.872279
  C      -3.355492     -7.441391      3.687487
  H      -2.710036     -7.611493      5.714850
  H      -1.483887     -6.875597      4.667882
  H      -4.345728     -7.754479      4.037692
  H      -2.862435     -8.308606      3.219392
  H      -6.837073     -6.317164      1.996310
  H      -6.176122     -7.342374      3.272833
  H      -4.707081     -5.904467      0.992432
  H      -4.658317     -7.645636      1.401713
  H      -1.092008     -4.480063      1.240533
  H      -2.763462     -4.427191      0.660058
  H      -1.445245     -6.448106      2.545623
  H      -2.276375     -6.797454      1.010264
  C      -2.012262     -2.565450      2.747747
  C      -0.658532     -2.373660      3.045927
  C      -0.129910     -1.087934      3.184748
  C       1.266185     -0.874311      3.655258
  O       1.955086      0.069863      3.337623
  C       1.783720     -1.914470      4.706198
  O       1.068397     -2.663250      5.316441
  Cl      3.516688     -1.820935      4.966155
  C      -0.930431      0.038436      2.927522
  C      -2.268687     -0.133165      2.610461
  C      -2.831576     -1.422045      2.543723
  C      -4.264600     -1.594586      2.291083
  O      -4.957293     -2.568793      2.486801
  F      -4.864269     -0.470007      1.819341
  C      -6.922598     -4.670753      4.085512
  C      -6.964774     -4.598489      5.492981
  C      -8.003865     -3.966613      6.180144
  C      -8.068101     -3.911644      7.667974
  O      -9.102005     -3.741568      8.279811
  C      -6.720933     -3.997851      8.456088
  O      -5.628953     -3.843429      7.981271
  Cl     -6.965919     -4.273582     10.183186
  C      -9.075765     -3.411821      5.453611
  C      -9.052186     -3.467519      4.072704
  C      -7.985925     -4.063604      3.363079
  C      -8.080128     -3.899134      1.891739
  O      -9.020896     -3.495057      1.273378
  F      -6.926768     -4.218106      1.215650
  C      -2.635854     -5.067135      6.463324
  C      -1.820414     -3.928528      6.475553
  C      -1.421297     -3.336988      7.677099
  C      -0.669243     -2.054145      7.694662
  O       0.213707     -1.785290      8.477192
  C      -1.182418     -0.963661      6.688468
  O      -2.201770     -1.028561      6.060146
  Cl     -0.125995      0.455165      6.631754
  C      -1.753271     -3.932477      8.902700
  C      -2.562510     -5.058805      8.910040
  C      -3.045286     -5.616596      7.711794
  C      -4.085060     -6.660859      7.775345
  O      -4.732288     -7.143073      6.885963
  F      -4.334850     -7.062447      9.063657
  H      -0.038810     -3.254406      3.207934
  H      -0.498389      1.034713      3.018119
  H      -2.902124      0.735322      2.435363
  H      -6.189365     -5.135784      6.034743
  H      -9.902279     -2.941267      5.985184
  H      -9.855710     -3.017513      3.489751
  H      -1.468066     -3.514417      5.530580
  H      -1.409269     -3.484113      9.834672
  H      -2.874218     -5.493218      9.857913
  N      -4.474517     -3.175986      5.018301
  N      -4.965987     -2.310759      5.825010
  H      -5.965000     -2.339696      6.031612
  H      -4.372392     -1.547238      6.153254
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.577333174278
  N      -2.532618     -3.863291      2.680980
  C      -2.144393     -4.681925      1.527699
  C      -2.282623     -6.144979      1.901291
  N      -3.534519     -6.355126      2.685208
  C      -4.714792     -6.625141      1.826659
  C      -5.968629     -6.449425      2.664033
  N      -5.785958     -5.293431      3.546649
  Mo     -3.995364     -4.468852      3.898834
  N      -3.051963     -5.568720      5.227082
  C      -2.561680     -6.908759      4.879472
  C      -3.346900     -7.436758      3.696199
  H      -2.692746     -7.602825      5.721007
  H      -1.477252     -6.853967      4.670539
  H      -4.336259     -7.751767      4.047477
  H      -2.850521     -8.304513      3.232557
  H      -6.834935     -6.325024      2.002962
  H      -6.169229     -7.343016      3.281984
  H      -4.705867     -5.898927      1.001862
  H      -4.656354     -7.641584      1.402468
  H      -1.103098     -4.470889      1.232836
  H      -2.775895     -4.424846      0.656786
  H      -1.441498     -6.436302      2.543344
  H      -2.274779     -6.794851      1.011851
  C      -2.025626     -2.556366      2.736166
  C      -0.673252     -2.363899      3.039130
  C      -0.145116     -1.077936      3.177947
  C       1.256591     -0.861590      3.631825
  O       1.936682      0.086391      3.306078
  C       1.796296     -1.902504      4.669064
  O       1.094113     -2.647710      5.298266
  Cl      3.536510     -1.818667      4.881749
  C      -0.949707      0.047061      2.928452
  C      -2.286778     -0.126413      2.605387
  C      -2.845704     -1.416046      2.524948
  C      -4.276015     -1.590250      2.244608
  O      -4.972384     -2.562867      2.426020
  F      -4.859552     -0.466260      1.747664
  C      -6.927353     -4.678619      4.094707
  C      -6.972597     -4.608068      5.501210
  C      -8.017999     -3.982860      6.185649
  C      -8.084577     -3.931915      7.673925
  O      -9.118852     -3.766458      8.287293
  C      -6.735384     -4.018293      8.453223
  O      -5.652881     -3.844629      7.962185
  Cl     -6.957235     -4.329512     10.174671
  C      -9.091681     -3.435891      5.457398
  C      -9.065970     -3.492323      4.076252
  C      -7.994480     -4.081016      3.368622
  C      -8.092942     -3.922453      1.896649
  O      -9.040590     -3.532350      1.279464
  F      -6.940936     -4.236672      1.217331
  C      -2.644748     -5.058816      6.478785
  C      -1.823579     -3.922938      6.505762
  C      -1.430052     -3.342448      7.715537
  C      -0.642469     -2.080875      7.756032
  O       0.224247     -1.841138      8.566035
  C      -1.078398     -0.973309      6.732890
  O      -2.082544     -0.993378      6.077244
  Cl      0.044928      0.392375      6.694502
  C      -1.785529     -3.939536      8.933978
  C      -2.603106     -5.058907      8.926273
  C      -3.071245     -5.611117      7.719856
  C      -4.120737     -6.646414      7.765728
  O      -4.764728     -7.114100      6.866276
  F      -4.387709     -7.054154      9.048622
  H      -0.053051     -3.244172      3.202965
  H      -0.520543      1.044116      3.024149
  H      -2.921094      0.741340      2.429994
  H      -6.187090     -5.130890      6.042139
  H      -9.921925     -2.970411      5.987729
  H      -9.871966     -3.048407      3.492070
  H      -1.459452     -3.509187      5.565655
  H      -1.448263     -3.499397      9.872282
  H      -2.931813     -5.493661      9.868239
  N      -4.445583     -3.150525      4.988328
  N      -4.916758     -2.263037      5.784394
  H      -5.912406     -2.280744      6.005953
  H      -4.308842     -1.501959      6.093292
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.580059314103
  N      -2.534250     -3.871657      2.673487
  C      -2.154089     -4.690183      1.515931
  C      -2.291899     -6.153764      1.891327
  N      -3.539323     -6.362761      2.683511
  C      -4.726059     -6.622659      1.830491
  C      -5.975675     -6.440436      2.672015
  N      -5.785909     -5.282111      3.550424
  Mo     -3.981100     -4.480035      3.895566
  N      -3.047770     -5.575751      5.231676
  C      -2.554100     -6.913008      4.873520
  C      -3.347670     -7.442865      3.695910
  H      -2.671812     -7.610748      5.714022
  H      -1.472627     -6.850685      4.652437
  H      -4.335710     -7.756203      4.052442
  H      -2.853583     -8.312317      3.233008
  H      -6.843358     -6.317047      2.012658
  H      -6.176819     -7.331851      3.293145
  H      -4.715666     -5.892002      1.009571
  H      -4.675499     -7.636776      1.399949
  H      -1.113838     -4.481020      1.216443
  H      -2.789426     -4.430685      0.648979
  H      -1.446914     -6.444382      2.528630
  H      -2.289171     -6.804896      1.002821
  C      -2.024646     -2.562413      2.729252
  C      -0.675797     -2.374584      3.049073
  C      -0.145810     -1.090044      3.199577
  C       1.253513     -0.877751      3.661815
  O       1.935274      0.072175      3.345086
  C       1.787502     -1.923939      4.695541
  O       1.080033     -2.657369      5.332284
  Cl      3.529791     -1.857099      4.900476
  C      -0.945485      0.037525      2.949711
  C      -2.278089     -0.131672      2.607804
  C      -2.838261     -1.419455      2.510959
  C      -4.265027     -1.585648      2.201129
  O      -4.970445     -2.551974      2.367783
  F      -4.825240     -0.457174      1.684795
  C      -6.925985     -4.668378      4.104956
  C      -6.972924     -4.600541      5.510213
  C      -8.017177     -3.972042      6.193438
  C      -8.082597     -3.919426      7.680894
  O      -9.114059     -3.746846      8.296917
  C      -6.730467     -4.011408      8.452039
  O      -5.656779     -3.828727      7.947994
  Cl     -6.934814     -4.350567     10.168081
  C      -9.089150     -3.423906      5.465260
  C      -9.063760     -3.481336      4.084055
  C      -7.992812     -4.070817      3.377139
  C      -8.094717     -3.915782      1.904999
  O      -9.043893     -3.525685      1.290050
  F      -6.943496     -4.225217      1.223393
  C      -2.644716     -5.073380      6.485659
  C      -1.854834     -3.916562      6.509493
  C      -1.463066     -3.330356      7.714902
  C      -0.706436     -2.050330      7.745675
  O       0.155171     -1.785391      8.553648
  C      -1.179602     -0.955388      6.727330
  O      -2.201598     -0.992446      6.099978
  Cl     -0.089384      0.434756      6.668483
  C      -1.789178     -3.941535      8.935290
  C      -2.577197     -5.082544      8.931825
  C      -3.043648     -5.643228      7.727704
  C      -4.063803     -6.707324      7.779713
  O      -4.705234     -7.187480      6.885227
  F      -4.299165     -7.134341      9.062458
  H      -0.060588     -3.256922      3.219867
  H      -0.516614      1.033263      3.059006
  H      -2.908639      0.738320      2.430314
  H      -6.182140     -5.116213      6.049493
  H      -9.918013     -2.955721      5.995336
  H      -9.869076     -3.036442      3.499794
  H      -1.519584     -3.487755      5.565383
  H      -1.454904     -3.494968      9.871483
  H      -2.885342     -5.528470      9.875478
  N      -4.399505     -3.132905      4.961608
  N      -4.835422     -2.214793      5.744663
  H      -5.826061     -2.207760      5.986741
  H      -4.203588     -1.464871      6.031143
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.584531415366
  N      -2.548722     -3.858816      2.673045
  C      -2.165386     -4.679583      1.515555
  C      -2.289096     -6.143995      1.897635
  N      -3.532977     -6.360733      2.693926
  C      -4.720120     -6.623491      1.841235
  C      -5.971137     -6.442310      2.681010
  N      -5.789473     -5.275508      3.551950
  Mo     -3.979641     -4.478603      3.900365
  N      -3.050099     -5.561820      5.250221
  C      -2.544646     -6.895978      4.887405
  C      -3.335489     -7.435707      3.711547
  H      -2.649209     -7.596185      5.727748
  H      -1.465364     -6.820351      4.660142
  H      -4.322364     -7.752549      4.068272
  H      -2.835332     -8.304793      3.254477
  H      -6.838379     -6.330351      2.019061
  H      -6.167503     -7.330697      3.308169
  H      -4.710814     -5.890832      1.022000
  H      -4.666887     -7.636234      1.407941
  H      -1.127086     -4.463797      1.214263
  H      -2.804188     -4.427217      0.649435
  H      -1.439701     -6.423423      2.534144
  H      -2.282218     -6.799313      1.012260
  C      -2.042279     -2.545911      2.721721
  C      -0.694582     -2.358786      3.044839
  C      -0.163361     -1.075014      3.194593
  C       1.243209     -0.865783      3.635538
  O       1.917246      0.089469      3.317859
  C       1.802068     -1.928107      4.638166
  O       1.110096     -2.664658      5.288139
  Cl      3.551778     -1.884498      4.778780
  C      -0.965343      0.052606      2.953387
  C      -2.296832     -0.116589      2.605433
  C      -2.855001     -1.404383      2.496769
  C      -4.278429     -1.569986      2.161491
  O      -4.987634     -2.534691      2.312476
  F      -4.822263     -0.440237      1.627582
  C      -6.938133     -4.674195      4.105987
  C      -6.995340     -4.610625      5.510069
  C      -8.049062     -3.990412      6.186930
  C      -8.122194     -3.935549      7.673565
  O      -9.155329     -3.765190      8.287208
  C      -6.768939     -4.017479      8.444736
  O      -5.701810     -3.813401      7.935746
  Cl     -6.964060     -4.382298     10.155431
  C      -9.121254     -3.452347      5.453016
  C      -9.088227     -3.510272      4.071731
  C      -8.007855     -4.088831      3.371118
  C      -8.108137     -3.940587      1.897929
  O      -9.061260     -3.564865      1.280001
  F      -6.953631     -4.240956      1.219001
  C      -2.652560     -5.063348      6.508185
  C      -1.855833     -3.910384      6.543679
  C      -1.458134     -3.340191      7.755204
  C      -0.663789     -2.083295      7.804413
  O       0.181520     -1.845375      8.638050
  C      -1.061297     -0.976213      6.768830
  O      -2.067673     -0.972537      6.115635
  Cl      0.093103      0.360383      6.721133
  C      -1.797713     -3.956749      8.969590
  C      -2.594607     -5.090887      8.954607
  C      -3.056349     -5.642075      7.744357
  C      -4.077489     -6.705803      7.783433
  O      -4.717616     -7.175753      6.882693
  F      -4.312889     -7.148604      9.060778
  H      -0.079982     -3.241501      3.216592
  H      -0.537845      1.048406      3.067357
  H      -2.927117      0.753575      2.428056
  H      -6.197389     -5.111381      6.052274
  H      -9.956765     -2.990643      5.978327
  H      -9.895000     -3.073735      3.483235
  H      -1.517394     -3.477423      5.602610
  H      -1.460997     -3.521787      9.910281
  H      -2.909535     -5.541908      9.893600
  N      -4.387119     -3.108373      4.941898
  N      -4.802315     -2.165526      5.708998
  H      -5.788425     -2.146620      5.967820
  H      -4.156148     -1.421116      5.977689
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.586132360701
  N      -2.563977     -3.848457      2.676177
  C      -2.175881     -4.668506      1.520467
  C      -2.285785     -6.131887      1.911091
  N      -3.528166     -6.354758      2.706542
  C      -4.711553     -6.617456      1.849913
  C      -5.965222     -6.443499      2.685262
  N      -5.793006     -5.271903      3.550027
  Mo     -3.980021     -4.480883      3.903338
  N      -3.055938     -5.547364      5.267868
  C      -2.538439     -6.875430      4.901332
  C      -3.329672     -7.423504      3.729354
  H      -2.628301     -7.577574      5.741953
  H      -1.462082     -6.786391      4.665505
  H      -4.316237     -7.740163      4.087086
  H      -2.826591     -8.294129      3.278438
  H      -6.831110     -6.341974      2.019907
  H      -6.156172     -7.330770      3.315827
  H      -4.701956     -5.879254      1.035610
  H      -4.653154     -7.626909      1.409815
  H      -1.139099     -4.445737      1.219295
  H      -2.817009     -4.423964      0.654197
  H      -1.434227     -6.399011      2.550033
  H      -2.271744     -6.792650      1.029886
  C      -2.063458     -2.533581      2.726488
  C      -0.717717     -2.346554      3.054727
  C      -0.187274     -1.063515      3.207889
  C       1.227527     -0.857582      3.622722
  O       1.892025      0.104761      3.305877
  C       1.816039     -1.941950      4.582753
  O       1.143834     -2.686026      5.245054
  Cl      3.571121     -1.926403      4.642120
  C      -0.993570      0.063814      2.980145
  C      -2.323564     -0.106116      2.624641
  C      -2.877096     -1.394414      2.498364
  C      -4.294704     -1.562466      2.131268
  O      -5.003854     -2.529508      2.259200
  F      -4.823683     -0.432105      1.581233
  C      -6.948218     -4.682094      4.103880
  C      -7.015917     -4.625954      5.506686
  C      -8.079573     -4.014996      6.177734
  C      -8.161264     -3.958061      7.662851
  O      -9.195838     -3.788127      8.273997
  C      -6.806977     -4.028917      8.432818
  O      -5.747155     -3.803264      7.918473
  Cl     -6.991134     -4.418392     10.138177
  C      -9.151285     -3.485124      5.438557
  C      -9.109770     -3.540296      4.057375
  C      -8.019984     -4.106780      3.362789
  C      -8.117621     -3.962862      1.888813
  O      -9.073675     -3.599567      1.267913
  F      -6.959398     -4.253247      1.212921
  C      -2.664876     -5.045414      6.525347
  C      -1.862385     -3.895335      6.566815
  C      -1.454109     -3.339201      7.782011
  C      -0.614838     -2.111790      7.845389
  O       0.215903     -1.903834      8.701787
  C      -0.927404     -0.997015      6.790779
  O      -1.916996     -0.945463      6.114229
  Cl      0.306341      0.265492      6.741291
  C      -1.805020     -3.957139      8.992856
  C      -2.611749     -5.083519      8.971749
  C      -3.070666     -5.629200      7.758171
  C      -4.090726     -6.694161      7.789320
  O      -4.729538     -7.158373      6.884764
  F      -4.321891     -7.150614      9.062579
  H      -0.102081     -3.229376      3.223109
  H      -0.568823      1.059861      3.101931
  H      -2.954783      0.763806      2.449611
  H      -6.211096     -5.112795      6.050853
  H      -9.993311     -3.030402      5.959546
  H      -9.917283     -3.110436      3.465029
  H      -1.522601     -3.461078      5.626753
  H      -1.462218     -3.532223      9.935863
  H      -2.931012     -5.536992      9.908107
  N      -4.379353     -3.089920      4.920632
  N      -4.773512     -2.125702      5.673519
  H      -5.755155     -2.094145      5.947377
  H      -4.113038     -1.388256      5.926567
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.586948096952
  N      -2.565307     -3.845798      2.668719
  C      -2.178288     -4.668824      1.514893
  C      -2.282185     -6.130279      1.914300
  N      -3.523358     -6.352356      2.711971
  C      -4.706801     -6.616241      1.855623
  C      -5.959798     -6.443960      2.691918
  N      -5.789681     -5.265905      3.547895
  Mo     -3.974233     -4.479940      3.900553
  N      -3.052885     -5.539683      5.273133
  C      -2.527573     -6.863988      4.904799
  C      -3.322840     -7.417316      3.738370
  H      -2.606530     -7.566421      5.746188
  H      -1.453622     -6.767205      4.661097
  H      -4.308601     -7.731993      4.100081
  H      -2.820732     -8.289999      3.290231
  H      -6.827347     -6.350382      2.027409
  H      -6.145317     -7.328108      3.328547
  H      -4.698896     -5.876501      1.042677
  H      -4.646839     -7.624814      1.413706
  H      -1.142847     -4.444238      1.210537
  H      -2.822857     -4.430228      0.649659
  H      -1.428968     -6.389817      2.554139
  H      -2.266712     -6.796634      1.037299
  C      -2.066429     -2.528943      2.716330
  C      -0.719609     -2.338566      3.039506
  C      -0.187488     -1.053558      3.174986
  C       1.234180     -0.841537      3.563123
  O       1.890005      0.120041      3.226244
  C       1.842957     -1.912251      4.525857
  O       1.186338     -2.623206      5.237932
  Cl      3.599336     -1.904194      4.536843
  C      -0.995385      0.071192      2.941021
  C      -2.326837     -0.102281      2.593520
  C      -2.880407     -1.391724      2.479840
  C      -4.296505     -1.562527      2.107563
  O      -5.004208     -2.530496      2.232239
  F      -4.822067     -0.434937      1.547984
  C      -6.944290     -4.679665      4.106472
  C      -7.009847     -4.628821      5.509785
  C      -8.073891     -4.022154      6.183480
  C      -8.149362     -3.960647      7.668848
  O      -9.180818     -3.787493      8.284227
  C      -6.790511     -4.023790      8.432643
  O      -5.735274     -3.787290      7.913305
  Cl     -6.962657     -4.419696     10.137279
  C      -9.149008     -3.495161      5.446799
  C      -9.110445     -3.548323      4.065186
  C      -8.019741     -4.109252      3.367456
  C      -8.123751     -3.970398      1.893383
  O      -9.085552     -3.618363      1.274757
  F      -6.971196     -4.271615      1.212699
  C      -2.684331     -5.045715      6.539675
  C      -1.881443     -3.897119      6.600832
  C      -1.478160     -3.357967      7.825143
  C      -0.621243     -2.144194      7.909475
  O       0.192911     -1.951908      8.785421
  C      -0.902526     -1.015295      6.862421
  O      -1.893627     -0.930885      6.191539
  Cl      0.344547      0.234621      6.849655
  C      -1.843391     -3.987146      9.026170
  C      -2.657126     -5.108024      8.985955
  C      -3.105200     -5.640368      7.762273
  C      -4.128752     -6.702626      7.772491
  O      -4.768145     -7.147726      6.858825
  F      -4.375852     -7.168449      9.039376
  H      -0.102603     -3.219819      3.210663
  H      -0.570106      1.068527      3.050223
  H      -2.958703      0.765911      2.411979
  H      -6.199376     -5.109106      6.051553
  H      -9.991181     -3.043151      5.970034
  H      -9.921450     -3.121553      3.475300
  H      -1.532395     -3.455392      5.667863
  H      -1.505759     -3.574720      9.976600
  H      -2.988126     -5.569127      9.914547
  N      -4.368528     -3.077944      4.905671
  N      -4.751248     -2.103083      5.650831
  H      -5.728857     -2.068261      5.939094
  H      -4.084395     -1.367919      5.893708
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.587808833032
  N      -2.565956     -3.840679      2.663450
  C      -2.178816     -4.666352      1.510769
  C      -2.276360     -6.126342      1.918996
  N      -3.517021     -6.348383      2.719052
  C      -4.700487     -6.613905      1.862069
  C      -5.953035     -6.443488      2.699407
  N      -5.786410     -5.254900      3.542026
  Mo     -3.967713     -4.478029      3.899308
  N      -3.051629     -5.531762      5.282228
  C      -2.513747     -6.850652      4.909670
  C      -3.313852     -7.410480      3.749361
  H      -2.575851     -7.554622      5.751100
  H      -1.443575     -6.741327      4.654789
  H      -4.298546     -7.722747      4.115944
  H      -2.812941     -8.285384      3.303978
  H      -6.822731     -6.362090      2.035879
  H      -6.130870     -7.322384      3.345487
  H      -4.694598     -5.871812      1.051247
  H      -4.638309     -7.621127      1.417398
  H      -1.144699     -4.439469      1.203779
  H      -2.826749     -4.433873      0.646578
  H      -1.421652     -6.377038      2.560255
  H      -2.258445     -6.798760      1.046634
  C      -2.067512     -2.522348      2.713449
  C      -0.721614     -2.330396      3.039638
  C      -0.188656     -1.044506      3.166576
  C       1.238703     -0.830926      3.531958
  O       1.882627      0.140148      3.199183
  C       1.870739     -1.910116      4.469423
  O       1.232925     -2.619150      5.200013
  Cl      3.625016     -1.953166      4.381599
  C      -0.996798      0.078988      2.927896
  C      -2.327586     -0.096175      2.578954
  C      -2.880798     -1.386174      2.469339
  C      -4.293798     -1.558844      2.084788
  O      -5.000198     -2.528568      2.199981
  F      -4.814283     -0.431483      1.519022
  C      -6.940488     -4.674308      4.107584
  C      -7.004829     -4.634197      5.511625
  C      -8.070036     -4.034543      6.189062
  C      -8.137902     -3.968405      7.674727
  O      -9.165360     -3.792276      8.295905
  C      -6.773497     -4.024426      8.430522
  O      -5.723938     -3.771042      7.906709
  Cl     -6.930818     -4.435024     10.132821
  C      -9.148915     -3.509665      5.455957
  C      -9.112703     -3.556479      4.073777
  C      -8.020078     -4.108343      3.371786
  C      -8.130311     -3.971586      1.897894
  O      -9.093527     -3.615816      1.283503
  F      -6.977841     -4.263986      1.213465
  C      -2.704939     -5.044003      6.556585
  C      -1.915194     -3.887692      6.634324
  C      -1.521389     -3.358559      7.865722
  C      -0.661973     -2.147956      7.965477
  O       0.125983     -1.951787      8.864502
  C      -0.902602     -1.029245      6.899117
  O      -1.874826     -0.944971      6.200943
  Cl      0.383883      0.179150      6.864491
  C      -1.892342     -4.000622      9.058454
  C      -2.699888     -5.125412      9.002247
  C      -3.132361     -5.651968      7.770179
  C      -4.146865     -6.723013      7.761696
  O      -4.775268     -7.164265      6.838561
  F      -4.390715     -7.212180      9.020408
  H      -0.104652     -3.210962      3.214639
  H      -0.571465      1.076925      3.031727
  H      -2.959224      0.771128      2.392125
  H      -6.187616     -5.107135      6.050080
  H      -9.991656     -3.062343      5.982413
  H      -9.927526     -3.132114      3.487347
  H      -1.569089     -3.432798      5.706800
  H      -1.564145     -3.594511     10.014911
  H      -3.036821     -5.595564      9.924195
  N      -4.356532     -3.063068      4.890137
  N      -4.723991     -2.074152      5.625257
  H      -5.695363     -2.035243      5.933743
  H      -4.047701     -1.343947      5.857729
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.588569114131
  N      -2.569658     -3.834814      2.660136
  C      -2.181761     -4.661957      1.507772
  C      -2.273559     -6.121168      1.922573
  N      -3.514135     -6.343978      2.724409
  C      -4.697301     -6.609949      1.865817
  C      -5.949797     -6.441126      2.703310
  N      -5.786898     -5.242636      3.533326
  Mo     -3.965031     -4.476376      3.898993
  N      -3.054338     -5.525786      5.291139
  C      -2.504859     -6.839599      4.913137
  C      -3.309443     -7.404820      3.757659
  H      -2.549373     -7.545629      5.753898
  H      -1.438873     -6.717504      4.646857
  H      -4.293433     -7.713968      4.128485
  H      -2.810309     -8.281868      3.314294
  H      -6.821130     -6.370920      2.040218
  H      -6.120992     -7.314726      3.358245
  H      -4.692412     -5.864650      1.057952
  H      -4.633326     -7.615369      1.417463
  H      -1.148826     -4.432605      1.198916
  H      -2.832599     -4.434385      0.644672
  H      -1.417803     -6.363924      2.565302
  H      -2.252899     -6.798496      1.054077
  C      -2.070296     -2.516664      2.716534
  C      -0.726757     -2.326941      3.051759
  C      -0.192746     -1.042219      3.182961
  C       1.238313     -0.833633      3.535463
  O       1.873463      0.151159      3.226536
  C       1.892616     -1.946914      4.414801
  O       1.278033     -2.649468      5.170908
  Cl      3.642115     -2.007589      4.254885
  C      -0.999355      0.082629      2.945319
  C      -2.328137     -0.090511      2.587023
  C      -2.881469     -1.379848      2.469203
  C      -4.290873     -1.551923      2.068888
  O      -4.996678     -2.523501      2.170049
  F      -4.805963     -0.421078      1.503891
  C      -6.941552     -4.669517      4.105628
  C      -7.007664     -4.640394      5.509749
  C      -8.075388     -4.046951      6.188893
  C      -8.139103     -3.975812      7.674175
  O      -9.163277     -3.796011      8.299699
  C      -6.770926     -4.029059      8.423572
  O      -5.726340     -3.758571      7.898040
  Cl     -6.916569     -4.460290     10.121928
  C      -9.156204     -3.523380      5.457792
  C      -9.120265     -3.564872      4.075510
  C      -8.025012     -4.108940      3.371916
  C      -8.139762     -3.978566      1.897752
  O      -9.105792     -3.627932      1.284788
  F      -6.993655     -4.287625      1.210415
  C      -2.718944     -5.038518      6.568244
  C      -1.943196     -3.873010      6.651959
  C      -1.553213     -3.346246      7.885538
  C      -0.692284     -2.136964      7.990910
  O       0.071805     -1.931083      8.908600
  C      -0.880218     -1.042331      6.890499
  O      -1.843946     -0.943380      6.181956
  Cl      0.429839      0.139774      6.861715
  C      -1.921331     -3.996354      9.075139
  C      -2.718771     -5.127994      9.013296
  C      -3.141718     -5.655889      7.778296
  C      -4.141376     -6.740554      7.762058
  O      -4.764435     -7.182527      6.835594
  F      -4.373342     -7.246803      9.016244
  H      -0.111965     -3.208668      3.229084
  H      -0.573611      1.079936      3.053550
  H      -2.958236      0.777762      2.399451
  H      -6.185475     -5.106956      6.046508
  H     -10.000172     -3.080362      5.985972
  H      -9.937956     -3.143564      3.490836
  H      -1.608000     -3.408481      5.725385
  H      -1.597573     -3.591408     10.033586
  H      -3.053802     -5.604188      9.932854
  N      -4.348901     -3.051097      4.877497
  N      -4.699523     -2.047394      5.601841
  H      -5.664153     -2.002005      5.929922
  H      -4.011251     -1.325748      5.827107
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.589259386285
  N      -2.571520     -3.830774      2.656431
  C      -2.184150     -4.660837      1.505450
  C      -2.270669     -6.118796      1.926998
  N      -3.510852     -6.341180      2.730560
  C      -4.693797     -6.608643      1.871278
  C      -5.945686     -6.439519      2.708899
  N      -5.786170     -5.230225      3.524345
  Mo     -3.962178     -4.474574      3.899769
  N      -3.056370     -5.521145      5.300008
  C      -2.498027     -6.830836      4.918082
  C      -3.305366     -7.400681      3.766320
  H      -2.527813     -7.538158      5.758282
  H      -1.435694     -6.698038      4.642824
  H      -4.289074     -7.706123      4.140569
  H      -2.808266     -8.279859      3.324895
  H      -6.818817     -6.380809      2.046760
  H      -6.110502     -7.306456      3.374048
  H      -4.689898     -5.861600      1.065064
  H      -4.628570     -7.613142      1.421321
  H      -1.152710     -4.429534      1.193485
  H      -2.838683     -4.438665      0.643936
  H      -1.413969     -6.353877      2.571107
  H      -2.248027     -6.801190      1.062594
  C      -2.070658     -2.512811      2.714225
  C      -0.728369     -2.323628      3.055264
  C      -0.192288     -1.039063      3.181724
  C       1.241621     -0.830923      3.523486
  O       1.864857      0.169007      3.239246
  C       1.915362     -1.959623      4.366004
  O       1.324015     -2.654627      5.146380
  Cl      3.654094     -2.056116      4.117931
  C      -0.997200      0.085668      2.938014
  C      -2.324977     -0.086981      2.576007
  C      -2.879456     -1.375929      2.459418
  C      -4.286962     -1.547828      2.051952
  O      -4.991928     -2.520421      2.145493
  F      -4.800597     -0.414326      1.490050
  C      -6.941504     -4.664872      4.103379
  C      -7.009356     -4.646448      5.507294
  C      -8.079091     -4.058848      6.188529
  C      -8.138297     -3.983572      7.673429
  O      -9.158862     -3.798514      8.303289
  C      -6.766853     -4.033084      8.416955
  O      -5.726344     -3.745785      7.891956
  Cl     -6.902000     -4.486349     10.110887
  C      -9.161886     -3.536063      5.460077
  C      -9.126077     -3.571240      4.077849
  C      -8.028259     -4.107400      3.372562
  C      -8.143999     -3.975670      1.898541
  O      -9.108189     -3.616944      1.287425
  F      -6.997954     -4.282575      1.210548
  C      -2.733879     -5.035859      6.580693
  C      -1.969330     -3.863744      6.672580
  C      -1.583769     -3.340793      7.909297
  C      -0.721608     -2.132832      8.022707
  O       0.014954     -1.917783      8.960988
  C      -0.879939     -1.044403      6.912123
  O      -1.842805     -0.925245      6.204763
  Cl      0.460044      0.102180      6.873388
  C      -1.948332     -4.001669      9.094450
  C      -2.735924     -5.139571      9.024866
  C      -3.151424     -5.664970      7.786101
  C      -4.135522     -6.763329      7.760702
  O      -4.761733     -7.197096      6.832445
  F      -4.362411     -7.280866      9.011145
  H      -0.116048     -3.205638      3.239464
  H      -0.570282      1.082800      3.043076
  H      -2.953543      0.781406      2.383872
  H      -6.183768     -5.108724      6.042838
  H     -10.006769     -3.097283      5.990357
  H      -9.945744     -3.151140      3.495057
  H      -1.641030     -3.392048      5.747695
  H      -1.627880     -3.600486     10.055563
  H      -3.067876     -5.624274      9.941116
  N      -4.343317     -3.042380      4.869455
  N      -4.678856     -2.024863      5.582104
  H      -5.636329     -1.973436      5.929695
  H      -3.978662     -1.313052      5.802893
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.589871548111
  N      -2.571616     -3.826374      2.650690
  C      -2.187074     -4.659308      1.500814
  C      -2.268466     -6.115779      1.928507
  N      -3.507181     -6.337021      2.734673
  C      -4.690898     -6.605086      1.876173
  C      -5.941371     -6.433657      2.714619
  N      -5.783358     -5.214899      3.516514
  Mo     -3.957159     -4.470668      3.900311
  N      -3.055336     -5.516116      5.306482
  C      -2.490560     -6.822138      4.920638
  C      -3.300445     -7.395252      3.772100
  H      -2.507901     -7.530691      5.759942
  H      -1.431418     -6.680492      4.637895
  H      -4.283838     -7.697026      4.149864
  H      -2.805851     -8.276320      3.331795
  H      -6.816598     -6.383991      2.054137
  H      -6.101240     -7.294074      3.389156
  H      -4.687663     -5.856929      1.071033
  H      -4.626142     -7.609125      1.425427
  H      -1.157549     -4.426535      1.184070
  H      -2.846509     -4.441991      0.641945
  H      -1.410319     -6.344113      2.572959
  H      -2.245270     -6.802730      1.067823
  C      -2.067791     -2.509458      2.708029
  C      -0.726154     -2.322502      3.053204
  C      -0.185601     -1.038930      3.172619
  C       1.250009     -0.833344      3.509352
  O       1.866396      0.177376      3.248140
  C       1.936690     -1.975972      4.319594
  O       1.368752     -2.651797      5.132749
  Cl      3.661167     -2.108669      3.992100
  C      -0.986575      0.086691      2.920488
  C      -2.314131     -0.083693      2.556985
  C      -2.872471     -1.371436      2.445226
  C      -4.279637     -1.540902      2.035715
  O      -4.984907     -2.513250      2.124475
  F      -4.792459     -0.403831      1.479416
  C      -6.938653     -4.658053      4.104323
  C      -7.005240     -4.650179      5.508118
  C      -8.075358     -4.068644      6.193793
  C      -8.126708     -3.990984      7.678636
  O      -9.142426     -3.802094      8.315181
  C      -6.750749     -4.037797      8.413723
  O      -5.715280     -3.732920      7.888649
  Cl     -6.872517     -4.515383     10.102644
  C      -9.161383     -3.545988      5.470261
  C      -9.128533     -3.574603      4.087814
  C      -8.029835     -4.103274      3.378557
  C      -8.149229     -3.970744      1.904769
  O      -9.116140     -3.615012      1.296273
  F      -7.012617     -4.301039      1.212469
  C      -2.748117     -5.034552      6.591807
  C      -1.997379     -3.854588      6.695477
  C      -1.626885     -3.332545      7.937171
  C      -0.775697     -2.117968      8.062598
  O      -0.072699     -1.886446      9.022838
  C      -0.901024     -1.042293      6.936153
  O      -1.853847     -0.915665      6.215864
  Cl      0.470514      0.064292      6.882357
  C      -1.992692     -4.004140      9.116226
  C      -2.765519     -5.151124      9.035157
  C      -3.166126     -5.675101      7.790740
  C      -4.135185     -6.786182      7.751837
  O      -4.743800     -7.226933      6.815163
  F      -4.340505     -7.335118      8.992497
  H      -0.117905     -3.205548      3.245565
  H      -0.556465      1.082975      3.020309
  H      -2.939740      0.785590      2.359363
  H      -6.176014     -5.109449      6.041023
  H     -10.006037     -3.111572      6.004503
  H      -9.951260     -3.155591      3.508567
  H      -1.671599     -3.375366      5.773885
  H      -1.683931     -3.603986     10.081554
  H      -3.098616     -5.644299      9.946474
  N      -4.334450     -3.032737      4.862795
  N      -4.654461     -2.002376      5.564369
  H      -5.603419     -1.945680      5.933781
  H      -3.941749     -1.301572      5.781434
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.590506194994
  N      -2.571505     -3.822807      2.644426
  C      -2.190323     -4.657940      1.495336
  C      -2.265147     -6.112836      1.928730
  N      -3.501612     -6.333972      2.737935
  C      -4.686205     -6.603854      1.881148
  C      -5.935056     -6.429575      2.720437
  N      -5.779088     -5.201025      3.508002
  Mo     -3.951493     -4.467637      3.900770
  N      -3.052664     -5.511907      5.312188
  C      -2.481131     -6.813708      4.922426
  C      -3.292296     -7.390485      3.776807
  H      -2.486386     -7.523380      5.760675
  H      -1.425080     -6.662831      4.633088
  H      -4.275010     -7.690021      4.157951
  H      -2.799104     -8.272670      3.337355
  H      -6.812388     -6.389288      2.061859
  H      -6.090024     -7.283024      3.404733
  H      -4.684085     -5.855665      1.076046
  H      -4.621810     -7.608053      1.430958
  H      -1.163221     -4.422809      1.172820
  H      -2.855586     -4.445800      0.639734
  H      -1.405046     -6.334062      2.572980
  H      -2.241343     -6.804012      1.071503
  C      -2.064768     -2.507124      2.701540
  C      -0.723760     -2.322641      3.050738
  C      -0.178928     -1.040248      3.165052
  C       1.257260     -0.837889      3.501455
  O       1.867982      0.183761      3.269456
  C       1.956838     -1.999660      4.269316
  O       1.414632     -2.666536      5.106386
  Cl      3.659828     -2.171805      3.851678
  C      -0.975848      0.086604      2.905774
  C      -2.302983     -0.081162      2.539886
  C      -2.865229     -1.367611      2.431633
  C      -4.272314     -1.533985      2.020848
  O      -4.977674     -2.506239      2.104509
  F      -4.785055     -0.392633      1.472398
  C      -6.934781     -4.654320      4.105222
  C      -6.998869     -4.658477      5.508921
  C      -8.069642     -4.085429      6.200603
  C      -8.111862     -4.007889      7.685692
  O      -9.122596     -3.818632      8.330156
  C      -6.731041     -4.051440      8.411007
  O      -5.701560     -3.726061      7.885872
  Cl     -6.836516     -4.556855     10.093498
  C      -9.160074     -3.563335      5.483400
  C      -9.130494     -3.582334      4.100642
  C      -8.030597     -4.100855      3.385869
  C      -8.152856     -3.960139      1.912814
  O      -9.116736     -3.587448      1.309662
  F      -7.016943     -4.283607      1.216580
  C      -2.760042     -5.033668      6.601655
  C      -2.022190     -3.846489      6.715736
  C      -1.671179     -3.321465      7.961724
  C      -0.836656     -2.096578      8.098026
  O      -0.171683     -1.842857      9.079914
  C      -0.916097     -1.044055      6.946465
  O      -1.857417     -0.905866      6.212716
  Cl      0.475012      0.036604      6.903380
  C      -2.041615     -3.999969      9.135651
  C      -2.798667     -5.156432      9.044443
  C      -3.181665     -5.682190      7.795051
  C      -4.138505     -6.803325      7.744911
  O      -4.744821     -7.238889      6.804265
  F      -4.343817     -7.361325      8.981442
  H      -0.119674     -3.206927      3.250765
  H      -0.542496      1.081901      3.001757
  H      -2.925562      0.789216      2.337432
  H      -6.165635     -5.115021      6.038365
  H     -10.004691     -3.135135      6.022803
  H      -9.956536     -3.163361      3.526042
  H      -1.696351     -3.362183      5.796921
  H      -1.748333     -3.597363     10.104794
  H      -3.135691     -5.655119      9.951379
  N      -4.325971     -3.024449      4.856503
  N      -4.631616     -1.982533      5.547331
  H      -5.571119     -1.922537      5.939970
  H      -3.906539     -1.293361      5.762415
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.591033232605
  N      -2.572808     -3.818119      2.640210
  C      -2.195091     -4.654930      1.491811
  C      -2.262777     -6.108293      1.930286
  N      -3.496898     -6.329760      2.742086
  C      -4.681794     -6.601205      1.886513
  C      -5.929872     -6.422443      2.724738
  N      -5.775518     -5.185894      3.500062
  Mo     -3.947648     -4.462751      3.903083
  N      -3.051214     -5.506536      5.318407
  C      -2.474236     -6.804574      4.925333
  C      -3.285539     -7.384624      3.781880
  H      -2.469587     -7.515076      5.762740
  H      -1.420665     -6.645964      4.631127
  H      -4.267684     -7.682633      4.165647
  H      -2.793137     -8.267528      3.343171
  H      -6.808127     -6.388600      2.066651
  H      -6.083170     -7.269585      3.417069
  H      -4.679244     -5.853972      1.080530
  H      -4.618394     -7.606134      1.438046
  H      -1.170690     -4.416946      1.163110
  H      -2.866395     -4.448068      0.639643
  H      -1.400728     -6.322706      2.574212
  H      -2.238058     -6.803139      1.076087
  C      -2.062374     -2.504193      2.697044
  C      -0.721582     -2.323259      3.049015
  C      -0.171963     -1.042569      3.160150
  C       1.264263     -0.844783      3.498434
  O       1.869391      0.188454      3.304009
  C       1.974685     -2.026909      4.219809
  O       1.460238     -2.687260      5.078772
  Cl      3.652047     -2.232148      3.715554
  C      -0.964327      0.086360      2.896225
  C      -2.291152     -0.077629      2.528000
  C      -2.858015     -1.362340      2.421841
  C      -4.265453     -1.524249      2.010985
  O      -4.970985     -2.496389      2.088869
  F      -4.778455     -0.377755      1.472656
  C      -6.932438     -4.649784      4.104725
  C      -6.995964     -4.663326      5.507693
  C      -8.068534     -4.097433      6.202897
  C      -8.104947     -4.019670      7.687652
  O      -9.111936     -3.830242      8.337998
  C      -6.721221     -4.061737      8.405685
  O      -5.696837     -3.716748      7.883240
  Cl     -6.814323     -4.596255     10.080705
  C      -9.161833     -3.576169      5.489878
  C      -9.133628     -3.588080      4.107093
  C      -8.032013     -4.098587      3.389689
  C      -8.155382     -3.954408      1.916828
  O      -9.118608     -3.576541      1.315893
  F      -7.028674     -4.301174      1.217435
  C      -2.768818     -5.031595      6.610814
  C      -2.042583     -3.837970      6.733257
  C      -1.705758     -3.311805      7.982599
  C      -0.888801     -2.076361      8.127530
  O      -0.264659     -1.797798      9.129688
  C      -0.936469     -1.040384      6.960084
  O      -1.866967     -0.897091      6.212985
  Cl      0.483205     -0.000209      6.903511
  C      -2.075270     -3.998515      9.152250
  C      -2.815829     -5.164628      9.053044
  C      -3.187091     -5.690239      7.799915
  C      -4.128814     -6.823644      7.742069
  O      -4.743722     -7.248464      6.802056
  F      -4.334919     -7.385068      8.976762
  H      -0.121937     -3.209371      3.254825
  H      -0.527060      1.080206      2.989567
  H      -2.910245      0.794360      2.321963
  H      -6.160532     -5.117933      6.035681
  H     -10.007060     -3.153301      6.032561
  H      -9.962015     -3.170213      3.535084
  H      -1.718843     -3.348300      5.816593
  H      -1.792906     -3.594904     10.124187
  H      -3.150748     -5.671133      9.956439
  N      -4.320758     -3.015957      4.853848
  N      -4.613283     -1.963040      5.533657
  H      -5.543457     -1.899124      5.947625
  H      -3.875106     -1.287938      5.750564
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.591542386969
  N      -2.575490     -3.814454      2.636517
  C      -2.200210     -4.654012      1.490077
  C      -2.260215     -6.105326      1.934960
  N      -3.492468     -6.326849      2.748471
  C      -4.676774     -6.601619      1.893709
  C      -5.924746     -6.417397      2.729586
  N      -5.772930     -5.172306      3.491762
  Mo     -3.946223     -4.457519      3.905820
  N      -3.051647     -5.499446      5.325651
  C      -2.470337     -6.794838      4.932026
  C      -3.280008     -7.378943      3.790200
  H      -2.458572     -7.504928      5.769652
  H      -1.418397     -6.630453      4.635049
  H      -4.262010     -7.675607      4.175484
  H      -2.787558     -8.262747      3.353497
  H      -6.803247     -6.390473      2.071281
  H      -6.077229     -7.257603      3.430420
  H      -4.673360     -5.857194      1.085126
  H      -4.613808     -7.608267      1.449231
  H      -1.178563     -4.412936      1.155295
  H      -2.877142     -4.453805      0.640731
  H      -1.396621     -6.312086      2.579335
  H      -2.233565     -6.804514      1.084366
  C      -2.061656     -2.502086      2.691252
  C      -0.720583     -2.323813      3.044203
  C      -0.166471     -1.044476      3.150250
  C       1.269665     -0.849698      3.490156
  O       1.868051      0.194387      3.333845
  C       1.991867     -2.047990      4.167360
  O       1.509041     -2.701601      5.049029
  Cl      3.639539     -2.280577      3.578486
  C      -0.954858      0.085970      2.881139
  C      -2.281652     -0.075083      2.512111
  C      -2.852896     -1.358289      2.410182
  C      -4.260981     -1.516364      2.000804
  O      -4.966111     -2.488722      2.074022
  F      -4.775240     -0.365522      1.472263
  C      -6.931709     -4.646746      4.102285
  C      -6.994929     -4.669011      5.504513
  C      -8.070057     -4.111256      6.202738
  C      -8.101557     -4.034319      7.687238
  O      -9.105447     -3.845620      8.342699
  C      -6.715381     -4.072676      8.399094
  O      -5.696134     -3.707389      7.880388
  Cl     -6.796634     -4.635424     10.066346
  C      -9.166338     -3.591777      5.493360
  C      -9.138388     -3.595641      4.110554
  C      -8.034231     -4.096899      3.390928
  C      -8.156070     -3.943548      1.918571
  O      -9.113766     -3.547465      1.320557
  F      -7.030685     -4.290900      1.217813
  C      -2.778921     -5.026915      6.620471
  C      -2.059226     -3.830039      6.750888
  C      -1.733838     -3.304457      8.003564
  C      -0.928321     -2.062832      8.157553
  O      -0.343597     -1.763932      9.177904
  C      -0.940089     -1.040642      6.977886
  O      -1.865979     -0.873738      6.229407
  Cl      0.504595     -0.037504      6.923491
  C      -2.105112     -3.997593      9.169046
  C      -2.833898     -5.170106      9.062159
  C      -3.195982     -5.693824      7.805453
  C      -4.126612     -6.835965      7.740181
  O      -4.735925     -7.261842      6.796934
  F      -4.313125     -7.419170      8.967738
  H      -0.124834     -3.211352      3.255677
  H      -0.513813      1.078567      2.970162
  H      -2.897617      0.798068      2.301772
  H      -6.157688     -5.121679      6.031629
  H     -10.012791     -3.175023      6.038909
  H      -9.968524     -3.178203      3.540770
  H      -1.733497     -3.337592      5.836527
  H      -1.831304     -3.594499     10.143631
  H      -3.167703     -5.683442      9.962101
  N      -4.320283     -3.007538      4.851203
  N      -4.603252     -1.944864      5.519898
  H      -5.524209     -1.879382      5.954172
  H      -3.853470     -1.283365      5.740815
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592001482787
  N      -2.577457     -3.810479      2.632930
  C      -2.204583     -4.652063      1.488125
  C      -2.256272     -6.101333      1.938886
  N      -3.486480     -6.323483      2.753954
  C      -4.670144     -6.601902      1.900094
  C      -5.918155     -6.411553      2.733179
  N      -5.768448     -5.159063      3.483782
  Mo     -3.943796     -4.451743      3.908486
  N      -3.050085     -5.492007      5.331428
  C      -2.464595     -6.784762      4.937691
  C      -3.272256     -7.372750      3.797239
  H      -2.447154     -7.494323      5.775604
  H      -1.413825     -6.615478      4.639066
  H      -4.253905     -7.669430      4.183671
  H      -2.778920     -8.256850      3.362226
  H      -6.796568     -6.389932      2.074394
  H      -6.071121     -7.245476      3.441353
  H      -4.665524     -5.861483      1.087826
  H      -4.607873     -7.610836      1.460839
  H      -1.185965     -4.407387      1.146931
  H      -2.887267     -4.458472      0.641787
  H      -1.391071     -6.300638      2.583518
  H      -2.227398     -6.804393      1.091522
  C      -2.060060     -2.499822      2.686137
  C      -0.718419     -2.324975      3.039037
  C      -0.159581     -1.047370      3.141811
  C       1.275828     -0.856803      3.485880
  O       1.869504      0.195644      3.369032
  C       2.009292     -2.072912      4.112180
  O       1.559845     -2.727029      5.010630
  Cl      3.618891     -2.332281      3.431513
  C      -0.943665      0.085251      2.869413
  C      -2.270671     -0.072118      2.500018
  C      -2.846752     -1.353517      2.401419
  C      -4.255815     -1.506911      1.994321
  O      -4.960462     -2.479627      2.062030
  F      -4.771555     -0.351111      1.477547
  C      -6.928987     -4.644266      4.100472
  C      -6.990213     -4.675719      5.502097
  C      -8.067285     -4.127552      6.204893
  C      -8.092355     -4.054728      7.689619
  O      -9.092925     -3.868690      8.351063
  C      -6.703097     -4.088024      8.394647
  O      -5.689869     -3.700666      7.879867
  Cl     -6.770478     -4.680569     10.052958
  C      -9.167388     -3.609770      5.500391
  C      -9.140761     -3.603985      4.117333
  C      -8.034507     -4.094712      3.393793
  C      -8.155397     -3.928631      1.922397
  O      -9.110041     -3.519457      1.328326
  F      -7.035843     -4.286129      1.217838
  C      -2.787637     -5.022072      6.628700
  C      -2.075927     -3.821278      6.767368
  C      -1.767317     -3.293892      8.023504
  C      -0.979527     -2.042493      8.186366
  O      -0.434810     -1.720303      9.222107
  C      -0.947425     -1.041391      6.990253
  O      -1.862387     -0.855179      6.232452
  Cl      0.528298     -0.086518      6.934264
  C      -2.143321     -3.991609      9.184842
  C      -2.859224     -5.171060      9.069922
  C      -3.207784     -5.694974      7.809357
  C      -4.129403     -6.844010      7.735965
  O      -4.738107     -7.265624      6.790348
  F      -4.309685     -7.438567      8.958827
  H      -0.126663     -3.214341      3.254530
  H      -0.498567      1.076321      2.955632
  H      -2.883395      0.802570      2.286643
  H      -6.150783     -5.127067      6.027173
  H     -10.014884     -3.200258      6.049861
  H      -9.973102     -3.186310      3.550937
  H      -1.745550     -3.326431      5.855844
  H      -1.882609     -3.586545     10.162200
  H      -3.195202     -5.689471      9.966160
  N      -4.319350     -2.999276      4.849212
  N      -4.594510     -1.928199      5.508003
  H      -5.505326     -1.864000      5.963901
  H      -3.833921     -1.280431      5.734807
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592385168780
  N      -2.582992     -3.804775      2.625802
  C      -2.211617     -4.650043      1.484388
  C      -2.250930     -6.096234      1.944868
  N      -3.478370     -6.319379      2.761914
  C      -4.661245     -6.603448      1.909247
  C      -5.910500     -6.405117      2.737451
  N      -5.764736     -5.143068      3.473420
  Mo     -3.942896     -4.443856      3.909963
  N      -3.049421     -5.480278      5.337078
  C      -2.457830     -6.769809      4.945748
  C      -3.262386     -7.364239      3.807796
  H      -2.433979     -7.477473      5.784787
  H      -1.408464     -6.594491      4.645771
  H      -4.243615     -7.660875      4.195560
  H      -2.767481     -8.248940      3.375959
  H      -6.788033     -6.390731      2.077171
  H      -6.064504     -7.230931      3.454812
  H      -4.654725     -5.869042      1.091645
  H      -4.599449     -7.615436      1.477523
  H      -1.196932     -4.400040      1.135461
  H      -2.901164     -4.466820      0.641012
  H      -1.383491     -6.284307      2.590265
  H      -2.218439     -6.805419      1.102526
  C      -2.059869     -2.496710      2.675968
  C      -0.717384     -2.327663      3.029619
  C      -0.151046     -1.052794      3.128192
  C       1.283383     -0.868367      3.478565
  O       1.872117      0.194272      3.409971
  C       2.028231     -2.105579      4.049573
  O       1.618407     -2.755686      4.969531
  Cl      3.597967     -2.393575      3.274425
  C      -0.928606      0.083374      2.851430
  C      -2.255941     -0.068030      2.481126
  C      -2.839576     -1.346630      2.386491
  C      -4.250179     -1.492824      1.980863
  O      -4.956442     -2.464919      2.041075
  F      -4.764974     -0.330286      1.476839
  C      -6.927758     -4.641789      4.098318
  C      -6.985511     -4.685103      5.499172
  C      -8.064957     -4.149970      6.209340
  C      -8.081614     -4.086626      7.694319
  O      -9.078300     -3.907605      8.364875
  C      -6.688316     -4.119618      8.389750
  O      -5.681682     -3.700068      7.880946
  Cl     -6.740739     -4.759086     10.036339
  C      -9.169973     -3.632509      5.512478
  C      -9.145730     -3.613591      4.128885
  C      -8.037868     -4.092000      3.398859
  C      -8.158764     -3.909894      1.928608
  O      -9.108727     -3.479151      1.340459
  F      -7.046745     -4.277937      1.217447
  C      -2.801687     -5.012459      6.638024
  C      -2.099218     -3.807088      6.789120
  C      -1.809981     -3.279170      8.050696
  C      -1.042054     -2.017036      8.225654
  O      -0.546837     -1.665537      9.281437
  C      -0.961139     -1.041743      7.004785
  O      -1.864908     -0.833478      6.238736
  Cl      0.557235     -0.142177      6.928714
  C      -2.192372     -3.982871      9.206075
  C      -2.893583     -5.169971      9.079060
  C      -3.225777     -5.693043      7.812268
  C      -4.135542     -6.849931      7.726244
  O      -4.741154     -7.264110      6.775811
  F      -4.306370     -7.456611      8.940526
  H      -0.131872     -3.219956      3.250841
  H      -0.477480      1.072209      2.934383
  H      -2.863433      0.809335      2.263668
  H      -6.142608     -5.135562      6.020082
  H     -10.018379     -3.231991      6.067965
  H      -9.980879     -3.194497      3.567709
  H      -1.763694     -3.307965      5.881993
  H      -1.946981     -3.576252     10.187857
  H      -3.232429     -5.694824      9.970173
  N      -4.314133     -2.990074      4.847801
  N      -4.562817     -1.906657      5.493700
  H      -5.458099     -1.832392      5.979861
  H      -3.779760     -1.285759      5.723561
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592508659913
  N      -2.592945     -3.800726      2.620343
  C      -2.221900     -4.650582      1.483875
  C      -2.248356     -6.092853      1.955718
  N      -3.473527     -6.316407      2.773592
  C      -4.654585     -6.606890      1.921460
  C      -5.906011     -6.399273      2.742676
  N      -5.765247     -5.126334      3.461419
  Mo     -3.947206     -4.436413      3.912080
  N      -3.054933     -5.467582      5.344896
  C      -2.455451     -6.752986      4.956812
  C      -3.256853     -7.355673      3.822815
  H      -2.422991     -7.458090      5.797619
  H      -1.407918     -6.570076      4.654168
  H      -4.237797     -7.651506      4.212294
  H      -2.760466     -8.241599      3.395267
  H      -6.781792     -6.393309      2.079702
  H      -6.062075     -7.215444      3.470502
  H      -4.644943     -5.879680      1.097617
  H      -4.593224     -7.622388      1.498703
  H      -1.211269     -4.395172      1.127503
  H      -2.917750     -4.479153      0.642990
  H      -1.379350     -6.268301      2.602921
  H      -2.210814     -6.809148      1.119349
  C      -2.063035     -2.495928      2.667596
  C      -0.720184     -2.333182      3.026064
  C      -0.145860     -1.061314      3.119672
  C       1.285151     -0.881590      3.483238
  O       1.867067      0.190770      3.472055
  C       2.036873     -2.132282      4.002103
  O       1.672386     -2.789939      4.929714
  Cl      3.549353     -2.423601      3.156482
  C      -0.915434      0.078151      2.834154
  C      -2.242432     -0.066758      2.459732
  C      -2.834461     -1.341870      2.369821
  C      -4.246390     -1.479848      1.963474
  O      -4.955047     -2.450780      2.015007
  F      -4.759282     -0.310122      1.471253
  C      -6.930876     -4.638298      4.092271
  C      -6.987996     -4.692022      5.491871
  C      -8.070362     -4.167993      6.205745
  C      -8.081724     -4.111153      7.690164
  O      -9.074896     -3.935476      8.367070
  C      -6.686625     -4.143893      8.378833
  O      -5.686415     -3.692362      7.881538
  Cl     -6.727316     -4.829072     10.010640
  C      -9.177336     -3.650537      5.513540
  C      -9.152676     -3.620092      4.129835
  C      -8.043092     -4.088448      3.397026
  C      -8.159844     -3.891919      1.928052
  O      -9.099469     -3.434181      1.343970
  F      -7.056433     -4.275091      1.213639
  C      -2.815965     -4.999853      6.645931
  C      -2.124021     -3.789355      6.802422
  C      -1.837546     -3.269137      8.066236
  C      -1.087903     -1.998174      8.249131
  O      -0.625141     -1.629866      9.303509
  C      -0.974387     -1.035238      7.029406
  O      -1.876938     -0.791469      6.271841
  Cl      0.585314     -0.198203      6.938279
  C      -2.209442     -3.986662      9.217744
  C      -2.896726     -5.179416      9.085487
  C      -3.228496     -5.693891      7.817304
  C      -4.123661     -6.860983      7.728698
  O      -4.739841     -7.261557      6.780938
  F      -4.263547     -7.492609      8.935660
  H      -0.142010     -3.228412      3.257174
  H      -0.457764      1.064337      2.913859
  H      -2.843638      0.813250      2.235386
  H      -6.143873     -5.141708      6.010957
  H     -10.026654     -3.257248      6.072497
  H      -9.988334     -3.199184      3.571554
  H      -1.794694     -3.282185      5.896145
  H      -1.966202     -3.585512     10.200566
  H      -3.225197     -5.716742      9.973629
  N      -4.314578     -2.979502      4.845690
  N      -4.534837     -1.878579      5.473797
  H      -5.413120     -1.789625      5.990828
  H      -3.726781     -1.288786      5.706824
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592595571014
  N      -2.604263     -3.795591      2.619897
  C      -2.232539     -4.648484      1.487702
  C      -2.245709     -6.087218      1.969021
  N      -3.468815     -6.312546      2.787079
  C      -4.647673     -6.608662      1.934563
  C      -5.901912     -6.392783      2.748123
  N      -5.766694     -5.110238      3.451211
  Mo     -3.953243     -4.429553      3.917525
  N      -3.061757     -5.456538      5.354595
  C      -2.453387     -6.737256      4.968491
  C      -3.251508     -7.347347      3.838150
  H      -2.411755     -7.440691      5.810472
  H      -1.407818     -6.546017      4.663023
  H      -4.232066     -7.643232      4.228820
  H      -2.753237     -8.233749      3.413964
  H      -6.775356     -6.394203      2.081943
  H      -6.060769     -7.200064      3.484906
  H      -4.634553     -5.888055      1.105041
  H      -4.586465     -7.627305      1.519872
  H      -1.225993     -4.386983      1.124723
  H      -2.934147     -4.488081      0.649309
  H      -1.375364     -6.250513      2.617873
  H      -2.202425     -6.809370      1.137828
  C      -2.067725     -2.494262      2.665892
  C      -0.724499     -2.337912      3.028556
  C      -0.141249     -1.069404      3.112027
  C       1.289901     -0.894830      3.477187
  O       1.872326      0.172686      3.494976
  C       2.051931     -2.147139      3.952507
  O       1.736069     -2.792398      4.912400
  Cl      3.511439     -2.476582      2.984590
  C      -0.902819      0.072980      2.816756
  C      -2.230202     -0.065121      2.442348
  C      -2.830763     -1.336389      2.359502
  C      -4.243774     -1.466349      1.951929
  O      -4.954657     -2.436512      1.992814
  F      -4.754512     -0.289577      1.471697
  C      -6.934966     -4.634517      4.086258
  C      -6.993904     -4.697879      5.484396
  C      -8.079214     -4.182712      6.199277
  C      -8.088798     -4.131144      7.682609
  O      -9.079286     -3.955913      8.362858
  C      -6.694418     -4.165324      8.368136
  O      -5.699910     -3.685490      7.886991
  Cl     -6.728636     -4.892399      9.983423
  C      -9.185249     -3.663856      5.509409
  C      -9.157830     -3.623055      4.125932
  C      -8.046761     -4.083876      3.392986
  C      -8.156041     -3.874502      1.925579
  O      -9.081369     -3.388555      1.344164
  F      -7.063176     -4.279022      1.210225
  C      -2.829012     -4.989734      6.655123
  C      -2.147529     -3.773545      6.816369
  C      -1.861908     -3.261650      8.082189
  C      -1.133371     -1.979833      8.273252
  O      -0.712382     -1.587164      9.332619
  C      -0.988920     -1.031761      7.054139
  O      -1.879485     -0.765163      6.291054
  Cl      0.584455     -0.239337      6.975128
  C      -2.221567     -3.993997      9.229869
  C      -2.893585     -5.194220      9.092780
  C      -3.226568     -5.699770      7.823778
  C      -4.104771     -6.880767      7.733116
  O      -4.733051     -7.269241      6.789516
  F      -4.208305     -7.543717      8.931414
  H      -0.153454     -3.236005      3.268187
  H      -0.437841      1.055961      2.888790
  H      -2.825001      0.817248      2.210138
  H      -6.151028     -5.147952      6.003013
  H     -10.035349     -3.275984      6.069883
  H      -9.991885     -3.199437      3.568852
  H      -1.826629     -3.256192      5.910743
  H      -1.979443     -3.598372     10.213437
  H      -3.209272     -5.745644      9.977911
  N      -4.316741     -2.971316      4.848208
  N      -4.510385     -1.851976      5.456340
  H      -5.372219     -1.746529      6.000471
  H      -3.678960     -1.295092      5.694499
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592308927554
  N      -2.615966     -3.793640      2.612891
  C      -2.246424     -4.649792      1.484244
  C      -2.245411     -6.084547      1.975628
  N      -3.464207     -6.311310      2.797395
  C      -4.643668     -6.612730      1.947581
  C      -5.898908     -6.388474      2.756728
  N      -5.766537     -5.097484      3.444153
  Mo     -3.956256     -4.425612      3.919620
  N      -3.062192     -5.447532      5.358140
  C      -2.446111     -6.723698      4.974344
  C      -3.243924     -7.341137      3.849846
  H      -2.394710     -7.424727      5.818214
  H      -1.402697     -6.525466      4.664231
  H      -4.223245     -7.637198      4.243985
  H      -2.744892     -8.228158      3.427864
  H      -6.771645     -6.396323      2.089366
  H      -6.059598     -7.187144      3.502413
  H      -4.629188     -5.899317      1.111886
  H      -4.583924     -7.634715      1.540952
  H      -1.244767     -4.382458      1.111939
  H      -2.955654     -4.500635      0.650018
  H      -1.372046     -6.235799      2.623488
  H      -2.198821     -6.812594      1.149674
  C      -2.072915     -2.495499      2.656383
  C      -0.728978     -2.344010      3.021363
  C      -0.138785     -1.077994      3.096380
  C       1.290302     -0.904719      3.468471
  O       1.867688      0.161984      3.521803
  C       2.059877     -2.151953      3.910421
  O       1.790704     -2.801772      4.879249
  Cl      3.457088     -2.472562      2.883794
  C      -0.894169      0.066398      2.793375
  C      -2.221769     -0.066392      2.419988
  C      -2.828962     -1.334356      2.343995
  C      -4.242747     -1.457075      1.937930
  O      -4.954501     -2.426362      1.969030
  F      -4.751905     -0.274102      1.471650
  C      -6.934990     -4.631608      4.084887
  C      -6.991684     -4.701774      5.481883
  C      -8.077120     -4.192700      6.199205
  C      -8.081465     -4.144198      7.681562
  O      -9.067333     -3.965625      8.366609
  C      -6.686751     -4.180607      8.362089
  O      -5.698986     -3.677338      7.895944
  Cl     -6.712166     -4.942910      9.960924
  C      -9.183403     -3.672302      5.513120
  C      -9.157080     -3.623633      4.129748
  C      -8.047274     -4.079624      3.394912
  C      -8.152908     -3.859303      1.928705
  O      -9.063635     -3.343784      1.352271
  F      -7.073044     -4.286409      1.209667
  C      -2.839469     -4.983584      6.660297
  C      -2.164781     -3.764534      6.831720
  C      -1.890651     -3.256766      8.102264
  C      -1.180872     -1.965532      8.305530
  O      -0.838088     -1.529831      9.395163
  C      -0.983355     -1.042994      7.071156
  O      -1.834328     -0.774477      6.265380
  Cl      0.579066     -0.277078      7.042155
  C      -2.254078     -3.995997      9.244567
  C      -2.911718     -5.203762      9.097220
  C      -3.233764     -5.705731      7.823495
  C      -4.096363     -6.900215      7.722820
  O      -4.727942     -7.282442      6.778417
  F      -4.177227     -7.589144      8.910639
  H      -0.163785     -3.243975      3.268777
  H      -0.423537      1.046860      2.859769
  H      -2.811608      0.817714      2.182236
  H      -6.149280     -5.152576      5.999129
  H     -10.032210     -3.287844      6.076342
  H      -9.990582     -3.197136      3.574984
  H      -1.843216     -3.240532      5.929545
  H      -2.022451     -3.601640     10.231628
  H      -3.225063     -5.764587      9.977655
  N      -4.308154     -2.963617      4.850601
  N      -4.475601     -1.826777      5.441578
  H      -5.320891     -1.706374      6.012147
  H      -3.622100     -1.301436      5.685199
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592071744966
  N      -2.626486     -3.785280      2.619660
  C      -2.248226     -4.639656      1.493340
  C      -2.235200     -6.073713      1.986441
  N      -3.452861     -6.309177      2.807681
  C      -4.628640     -6.619811      1.955230
  C      -5.889096     -6.398073      2.757279
  N      -5.765498     -5.107897      3.447526
  Mo     -3.965521     -4.423023      3.924948
  N      -3.062986     -5.439232      5.360953
  C      -2.440889     -6.714508      4.986315
  C      -3.228165     -7.337398      3.859284
  H      -2.395273     -7.412430      5.832506
  H      -1.395785     -6.515900      4.684613
  H      -4.206104     -7.643554      4.248118
  H      -2.719484     -8.219452      3.438852
  H      -6.758428     -6.406065      2.084848
  H      -6.052883     -7.198427      3.500417
  H      -4.613853     -5.913725      1.113260
  H      -4.563446     -7.644424      1.556243
  H      -1.248965     -4.363881      1.121448
  H      -2.956881     -4.497703      0.657669
  H      -1.360571     -6.217823      2.633986
  H      -2.182350     -6.801692      1.160932
  C      -2.084818     -2.485206      2.666224
  C      -0.738627     -2.330399      3.019130
  C      -0.154455     -1.062175      3.111638
  C       1.277899     -0.888775      3.473765
  O       1.842951      0.185046      3.543281
  C       2.100033     -2.176457      3.824413
  O       1.874948     -2.891955      4.741776
  Cl      3.492834     -2.473963      2.733551
  C      -0.917233      0.084470      2.837359
  C      -2.244253     -0.051253      2.465762
  C      -2.844879     -1.323103      2.370496
  C      -4.257062     -1.447867      1.959098
  O      -4.964433     -2.419253      1.976533
  F      -4.769223     -0.266415      1.506616
  C      -6.938419     -4.641651      4.077764
  C      -6.999111     -4.702804      5.473989
  C      -8.090156     -4.194879      6.183379
  C      -8.102910     -4.146072      7.665239
  O      -9.092999     -3.967959      8.342140
  C      -6.715743     -4.185151      8.359581
  O      -5.725348     -3.684302      7.912928
  Cl     -6.760911     -4.944025      9.951361
  C      -9.197174     -3.683203      5.489555
  C      -9.164982     -3.640571      4.106716
  C      -8.048530     -4.094530      3.379641
  C      -8.149032     -3.878855      1.913005
  O      -9.056818     -3.363636      1.332929
  F      -7.072703     -4.323251      1.198946
  C      -2.840066     -4.975869      6.663950
  C      -2.140276     -3.781077      6.833758
  C      -1.863316     -3.269923      8.102404
  C      -1.114851     -2.004722      8.293053
  O      -0.772218     -1.577975      9.382937
  C      -0.899124     -1.074411      7.063015
  O      -1.755279     -0.783378      6.262421
  Cl      0.681413     -0.328521      7.049458
  C      -2.257168     -3.977434      9.248165
  C      -2.941235     -5.163437      9.103223
  C      -3.258540     -5.672772      7.828326
  C      -4.141185     -6.845832      7.727009
  O      -4.763978     -7.245044      6.779602
  F      -4.248281     -7.509702      8.917450
  H      -0.167889     -3.228731      3.246108
  H      -0.450985      1.067259      2.917870
  H      -2.838667      0.832939      2.244017
  H      -6.158210     -5.152800      5.996920
  H     -10.052297     -3.302325      6.046466
  H     -10.000141     -3.221314      3.545811
  H      -1.794611     -3.283898      5.934158
  H      -2.025414     -3.578782     10.234903
  H      -3.275325     -5.702576      9.985132
  N      -4.315045     -2.962256      4.861101
  N      -4.503214     -1.840240      5.463541
  H      -5.348466     -1.740331      6.023717
  H      -3.666634     -1.310534      5.727495
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592536677415
  N      -2.626449     -3.785512      2.621883
  C      -2.244766     -4.637342      1.493878
  C      -2.233742     -6.072650      1.982454
  N      -3.451420     -6.309673      2.804039
  C      -4.627296     -6.620985      1.950002
  C      -5.888618     -6.404150      2.753114
  N      -5.765333     -5.120077      3.453792
  Mo     -3.967380     -4.424669      3.923927
  N      -3.059867     -5.440577      5.355080
  C      -2.439446     -6.718284      4.984245
  C      -3.225025     -7.339742      3.853974
  H      -2.402087     -7.415288      5.831129
  H      -1.392479     -6.524824      4.688553
  H      -4.202499     -7.650432      4.240117
  H      -2.713414     -8.219394      3.431742
  H      -6.757471     -6.407345      2.080152
  H      -6.052693     -7.210214      3.490008
  H      -4.614012     -5.915302      1.107599
  H      -4.560078     -7.645616      1.550540
  H      -1.244058     -4.361387      1.125812
  H      -2.949803     -4.491958      0.656126
  H      -1.358908     -6.220754      2.628252
  H      -2.182172     -6.797433      1.154297
  C      -2.086199     -2.485329      2.669498
  C      -0.738215     -2.332455      3.010086
  C      -0.153544     -1.065684      3.100725
  C       1.286237     -0.897748      3.439511
  O       1.856939      0.169292      3.470860
  C       2.102942     -2.177595      3.820522
  O       1.852483     -2.861464      4.776418
  Cl      3.523886     -2.438944      2.790379
  C      -0.919117      0.082660      2.840897
  C      -2.248792     -0.051319      2.481250
  C      -2.848476     -1.322842      2.383857
  C      -4.260465     -1.447566      1.975835
  O      -4.967899     -2.418786      1.992772
  F      -4.771337     -0.266873      1.526259
  C      -6.937654     -4.645578      4.078290
  C      -6.996255     -4.700043      5.475251
  C      -8.087546     -4.190962      6.184940
  C      -8.101813     -4.145132      7.668227
  O      -9.094980     -3.972502      8.342802
  C      -6.715604     -4.184942      8.368466
  O      -5.721362     -3.693325      7.921625
  Cl     -6.770073     -4.930625      9.963992
  C      -9.198337     -3.684099      5.489737
  C      -9.166701     -3.645080      4.106802
  C      -8.047773     -4.098129      3.379013
  C      -8.152749     -3.884579      1.911992
  O      -9.064621     -3.371660      1.335237
  F      -7.061459     -4.302618      1.199426
  C      -2.835557     -4.973789      6.659434
  C      -2.132018     -3.778193      6.833038
  C      -1.864495     -3.259790      8.104770
  C      -1.098304     -2.004997      8.295871
  O      -0.720823     -1.605412      9.377630
  C      -0.877245     -1.067126      7.060877
  O      -1.734369     -0.777296      6.255306
  Cl      0.742593     -0.343773      7.010829
  C      -2.273825     -3.957248      9.250051
  C      -2.962844     -5.144839      9.100991
  C      -3.267639     -5.664073      7.822382
  C      -4.152360     -6.840969      7.713679
  O      -4.760751     -7.258989      6.760760
  F      -4.291966     -7.486548      8.908195
  H      -0.164881     -3.231547      3.223907
  H      -0.452717      1.064802      2.920302
  H      -2.844883      0.833731      2.268130
  H      -6.153472     -5.150297      5.998093
  H     -10.056325     -3.305269      6.045750
  H     -10.005250     -3.229604      3.545327
  H      -1.773773     -3.285731      5.937593
  H      -2.048208     -3.553066     10.239392
  H      -3.308324     -5.677986      9.982034
  N      -4.315200     -2.963302      4.865680
  N      -4.524889     -1.861194      5.489461
  H      -5.377641     -1.782447      6.033602
  H      -3.707084     -1.312240      5.761901
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.593408874111
  N      -2.618525     -3.791187      2.623963
  C      -2.234174     -4.638914      1.492342
  C      -2.239108     -6.077443      1.970425
  N      -3.461003     -6.310935      2.787568
  C      -4.636978     -6.612526      1.929290
  C      -5.897029     -6.403742      2.736747
  N      -5.769147     -5.130781      3.455149
  Mo     -3.966274     -4.431304      3.915168
  N      -3.061762     -5.451028      5.343407
  C      -2.449627     -6.733318      4.970058
  C      -3.240528     -7.346163      3.835547
  H      -2.421156     -7.432228      5.815629
  H      -1.400886     -6.548766      4.676792
  H      -4.220077     -7.654356      4.219314
  H      -2.732634     -8.226971      3.410296
  H      -6.766087     -6.398003      2.065120
  H      -6.060414     -7.219371      3.463044
  H      -4.623443     -5.899650      1.092830
  H      -4.570461     -7.634171      1.520854
  H      -1.227802     -4.370125      1.134958
  H      -2.929587     -4.480450      0.649695
  H      -1.368009     -6.239239      2.617102
  H      -2.191024     -6.796019      1.137006
  C      -2.078083     -2.492364      2.679438
  C      -0.730759     -2.345915      3.026327
  C      -0.143321     -1.082142      3.125230
  C       1.296176     -0.924686      3.467996
  O       1.874218      0.147254      3.489343
  C       2.058572     -2.182533      3.940979
  O       1.731821     -2.845032      4.886657
  Cl      3.535204     -2.483612      2.992413
  C      -0.905161      0.069529      2.867528
  C      -2.235816     -0.059427      2.501762
  C      -2.839075     -1.328706      2.397395
  C      -4.251295     -1.450326      1.981329
  O      -4.965602     -2.419202      1.998210
  F      -4.751870     -0.268071      1.515489
  C      -6.938732     -4.645495      4.079808
  C      -6.991717     -4.698290      5.478837
  C      -8.079832     -4.188696      6.195936
  C      -8.090369     -4.152985      7.681694
  O      -9.085998     -3.993501      8.360203
  C      -6.697176     -4.186252      8.378253
  O      -5.700549     -3.694970      7.914163
  Cl     -6.745087     -4.929026      9.983843
  C      -9.196428     -3.682330      5.505315
  C      -9.170161     -3.642728      4.121496
  C      -8.051761     -4.094200      3.385560
  C      -8.170344     -3.881892      1.917902
  O      -9.111097     -3.406711      1.343348
  F      -7.078975     -4.290672      1.193296
  C      -2.820516     -4.974313      6.641328
  C      -2.123484     -3.767679      6.800288
  C      -1.846578     -3.238954      8.066214
  C      -1.089584     -1.975402      8.244132
  O      -0.663877     -1.584575      9.307172
  C      -0.919421     -1.042762      7.001368
  O      -1.802011     -0.788244      6.224746
  Cl      0.657353     -0.256795      6.926951
  C      -2.234797     -3.939980      9.218416
  C      -2.920838     -5.136204      9.082883
  C      -3.241571     -5.658998      7.812195
  C      -4.138050     -6.824195      7.720153
  O      -4.758220     -7.235958      6.774999
  F      -4.277751     -7.457127      8.923442
  H      -0.158461     -3.248260      3.238662
  H      -0.436983      1.050182      2.954192
  H      -2.829473      0.828436      2.290379
  H      -6.140684     -5.146654      5.995732
  H     -10.054567     -3.305022      6.065283
  H     -10.013027     -3.227326      3.564735
  H      -1.781925     -3.267221      5.898813
  H      -2.000185     -3.529870     10.202659
  H      -3.257285     -5.666710      9.969949
  N      -4.313864     -2.963819      4.850089
  N      -4.530899     -1.872988      5.494960
  H      -5.393042     -1.805879      6.031349
  H      -3.721049     -1.298736      5.757234
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592659133212
  N      -2.628548     -3.793009      2.629812
  C      -2.243132     -4.639721      1.497869
  C      -2.242900     -6.077966      1.976471
  N      -3.463797     -6.314634      2.793270
  C      -4.639611     -6.620579      1.937300
  C      -5.898978     -6.415052      2.746433
  N      -5.772623     -5.140236      3.461942
  Mo     -3.972160     -4.438583      3.920814
  N      -3.065655     -5.454737      5.348252
  C      -2.446894     -6.733716      4.972535
  C      -3.239473     -7.349090      3.840607
  H      -2.412389     -7.433782      5.818446
  H      -1.398785     -6.543711      4.675515
  H      -4.217450     -7.659778      4.226969
  H      -2.730701     -8.228772      3.414339
  H      -6.768899     -6.413001      2.075413
  H      -6.059218     -7.230219      3.474911
  H      -4.628999     -5.909801      1.099238
  H      -4.570453     -7.642705      1.531076
  H      -1.238354     -4.367570      1.138006
  H      -2.940917     -4.483930      0.656234
  H      -1.371084     -6.236657      2.623516
  H      -2.192430     -6.797108      1.143575
  C      -2.091086     -2.491997      2.682298
  C      -0.744248     -2.340376      3.028936
  C      -0.161146     -1.074389      3.121968
  C       1.269789     -0.907626      3.484833
  O       1.856572      0.157933      3.505242
  C       2.036736     -2.181304      3.925858
  O       1.722391     -2.846648      4.868890
  Cl      3.500617     -2.474843      2.969998
  C      -0.924889      0.071711      2.851724
  C      -2.254543     -0.062690      2.485370
  C      -2.854550     -1.331836      2.392327
  C      -4.265283     -1.454265      1.977992
  O      -4.976613     -2.422174      1.993913
  F      -4.765848     -0.271643      1.509160
  C      -6.942034     -4.649732      4.079866
  C      -7.003540     -4.693531      5.478875
  C      -8.084848     -4.166341      6.184109
  C      -8.104643     -4.118393      7.667863
  O      -9.100427     -3.940438      8.337327
  C      -6.718971     -4.155018      8.373979
  O      -5.720892     -3.667707      7.921068
  Cl     -6.775369     -4.901741      9.974444
  C      -9.182520     -3.648000      5.482895
  C      -9.148727     -3.618734      4.099802
  C      -8.041408     -4.094757      3.375491
  C      -8.134324     -3.887652      1.909775
  O      -9.033685     -3.375452      1.324691
  F      -7.041603     -4.316781      1.210480
  C      -2.822845     -4.980468      6.646725
  C      -2.141304     -3.759080      6.805574
  C      -1.851552     -3.247522      8.073099
  C      -1.122393     -1.963265      8.263946
  O      -0.720538     -1.550290      9.338398
  C      -0.955098     -1.038751      7.027697
  O      -1.834354     -0.786808      6.249958
  Cl      0.645539     -0.283386      6.919296
  C      -2.200162     -3.989161      9.221488
  C      -2.869134     -5.199316      9.085317
  C      -3.213733     -5.696349      7.818490
  C      -4.103230     -6.868874      7.736289
  O      -4.761023     -7.233356      6.805349
  F      -4.183255     -7.555914      8.931843
  H      -0.169419     -3.240170      3.252697
  H      -0.460176      1.053213      2.934131
  H      -2.850414      0.821715      2.266667
  H      -6.164536     -5.144060      6.002700
  H     -10.031105     -3.251005      6.034060
  H      -9.973130     -3.190338      3.536022
  H      -1.826024     -3.228760      5.901122
  H      -1.950549     -3.596547     10.204164
  H      -3.177236     -5.758970      9.971043
  N      -4.319266     -2.975889      4.852428
  N      -4.501930     -1.843853      5.475755
  H      -5.364143     -1.731000      6.032346
  H      -3.660198     -1.287740      5.722048
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.592576743118
  N      -2.632151     -3.782953      2.640584
  C      -2.238191     -4.636744      1.517023
  C      -2.233445     -6.071110      2.005838
  N      -3.460919     -6.303915      2.811211
  C      -4.627464     -6.607759      1.942920
  C      -5.894619     -6.392374      2.734109
  N      -5.774667     -5.112796      3.443038
  Mo     -3.979057     -4.424479      3.929456
  N      -3.080028     -5.440934      5.364733
  C      -2.463085     -6.721040      4.995611
  C      -3.250111     -7.337382      3.861735
  H      -2.430937     -7.417862      5.843466
  H      -1.414493     -6.533225      4.701495
  H      -4.232869     -7.641800      4.241989
  H      -2.742097     -8.221135      3.441793
  H      -6.756357     -6.391257      2.053546
  H      -6.065598     -7.201611      3.465729
  H      -4.602800     -5.900407      1.102167
  H      -4.558886     -7.632164      1.542155
  H      -1.233999     -4.362024      1.158679
  H      -2.933589     -4.490933      0.671638
  H      -1.367146     -6.220667      2.662785
  H      -2.172376     -6.797262      1.178965
  C      -2.085659     -2.485815      2.691541
  C      -0.736941     -2.345411      3.037564
  C      -0.138911     -1.085286      3.106638
  C       1.295778     -0.928342      3.459093
  O       1.894744      0.117179      3.475906
  C       2.064565     -2.196202      3.875509
  O       1.784188     -2.859200      4.831903
  Cl      3.478098     -2.488067      2.866383
  C      -0.890388      0.065240      2.820787
  C      -2.222338     -0.057521      2.462711
  C      -2.836410     -1.319499      2.387861
  C      -4.248499     -1.427813      1.972441
  O      -4.967278     -2.390530      1.978018
  F      -4.739370     -0.235601      1.510937
  C      -6.948306     -4.634767      4.066354
  C      -7.013139     -4.707498      5.463000
  C      -8.102740     -4.206251      6.181318
  C      -8.120485     -4.197896      7.666054
  O      -9.113159     -4.033522      8.346467
  C      -6.736752     -4.282616      8.364254
  O      -5.741284     -3.762652      7.932340
  Cl     -6.792711     -5.130763      9.931639
  C      -9.200616     -3.674774      5.492573
  C      -9.160955     -3.612692      4.109576
  C      -8.049354     -4.070182      3.373631
  C      -8.141007     -3.834137      1.911570
  O      -9.035717     -3.296204      1.337868
  F      -7.057862     -4.271597      1.200311
  C      -2.834248     -4.961358      6.657744
  C      -2.145526     -3.755408      6.803217
  C      -1.849084     -3.235496      8.062087
  C      -1.127095     -1.951198      8.235130
  O      -0.765476     -1.505029      9.311627
  C      -0.959002     -1.042796      7.001126
  O      -1.829004     -0.793623      6.215577
  Cl      0.618941     -0.295350      6.912034
  C      -2.199318     -3.954062      9.217857
  C      -2.878422     -5.145723      9.096582
  C      -3.224857     -5.655282      7.835613
  C      -4.111883     -6.822940      7.765068
  O      -4.772141     -7.199330      6.840519
  F      -4.180044     -7.488240      8.961472
  H      -0.172007     -3.250310      3.272471
  H      -0.414352      1.041155      2.885997
  H      -2.808916      0.830828      2.232286
  H      -6.170762     -5.163017      5.975974
  H     -10.054389     -3.294817      6.052588
  H      -9.986411     -3.174813      3.555071
  H      -1.832941     -3.242443      5.893996
  H      -1.947984     -3.551929     10.194597
  H      -3.187980     -5.686311      9.988017
  N      -4.324313     -2.965241      4.853937
  N      -4.509247     -1.883115      5.499350
  H      -5.359302     -1.806379      6.056500
  H      -3.676586     -1.368245      5.789027
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.593407062130
  N      -2.639287     -3.781387      2.619949
  C      -2.249918     -4.638753      1.498232
  C      -2.231998     -6.069880      1.997144
  N      -3.452643     -6.304520      2.812323
  C      -4.623341     -6.618457      1.952027
  C      -5.888567     -6.398127      2.746213
  N      -5.768066     -5.111482      3.441218
  Mo     -3.975148     -4.420261      3.921967
  N      -3.067159     -5.428943      5.356392
  C      -2.447186     -6.707491      4.994145
  C      -3.233403     -7.331820      3.865445
  H      -2.411773     -7.399404      5.845660
  H      -1.399207     -6.518092      4.698877
  H      -4.213525     -7.639110      4.250102
  H      -2.723268     -8.215023      3.447042
  H      -6.753347     -6.403641      2.068257
  H      -6.056774     -7.200747      3.486752
  H      -4.603699     -5.919407      1.104388
  H      -4.554337     -7.646298      1.560079
  H      -1.250537     -4.358927      1.128714
  H      -2.954467     -4.503308      0.658118
  H      -1.359886     -6.208873      2.649045
  H      -2.172279     -6.801458      1.174848
  C      -2.088359     -2.485882      2.670466
  C      -0.737869     -2.346320      3.012906
  C      -0.139434     -1.085372      3.093108
  C       1.298918     -0.928790      3.436645
  O       1.874266      0.137313      3.509342
  C       2.080948     -2.188450      3.832112
  O       1.835298     -2.875093      4.779279
  Cl      3.452626     -2.495233      2.741724
  C      -0.893080      0.068673      2.825643
  C      -2.225475     -0.052538      2.470123
  C      -2.839132     -1.316612      2.380483
  C      -4.251049     -1.424065      1.965190
  O      -4.965747     -2.389202      1.961569
  F      -4.746462     -0.229059      1.525201
  C      -6.939937     -4.637975      4.069242
  C      -6.994636     -4.703936      5.466605
  C      -8.084542     -4.204387      6.185378
  C      -8.094204     -4.182698      7.669213
  O      -9.083820     -4.013762      8.351617
  C      -6.706338     -4.240475      8.365134
  O      -5.718443     -3.707961      7.939310
  Cl     -6.749179     -5.068549      9.930080
  C      -9.195990     -3.690181      5.498205
  C      -9.167455     -3.636836      4.115024
  C      -8.052102     -4.084360      3.377427
  C      -8.165287     -3.859251      1.910072
  O      -9.089256     -3.345099      1.337043
  F      -7.098203     -4.311755      1.180482
  C      -2.843454     -4.957003      6.659283
  C      -2.152266     -3.752752      6.830272
  C      -1.886257     -3.232328      8.101628
  C      -1.146421     -1.959767      8.293384
  O      -0.799641     -1.528547      9.372496
  C      -0.895799     -1.057411      7.045900
  O      -1.742025     -0.758531      6.235607
  Cl      0.702987     -0.354112      7.028507
  C      -2.280375     -3.939392      9.247741
  C      -2.957881     -5.134133      9.101619
  C      -3.261510     -5.656395      7.824162
  C      -4.128187     -6.854105      7.718740
  O      -4.750803     -7.263300      6.773161
  F      -4.227288     -7.522667      8.906017
  H      -0.172680     -3.251447      3.236387
  H      -0.416524      1.045609      2.900071
  H      -2.812676      0.837929      2.252029
  H      -6.147381     -5.154375      5.981800
  H     -10.053406     -3.318384      6.060134
  H     -10.007217     -3.214974      3.560588
  H      -1.806968     -3.249073      5.933227
  H      -2.055801     -3.532636     10.235733
  H      -3.291230     -5.674795      9.983780
  N      -4.309943     -2.950735      4.852729
  N      -4.485543     -1.848587      5.485704
  H      -5.321203     -1.773812      6.062415
  H      -3.646492     -1.335735      5.771697
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.593313275236
  N      -2.641493     -3.784373      2.627617
  C      -2.248218     -4.631246      1.499234
  C      -2.234303     -6.067436      1.983881
  N      -3.454635     -6.310593      2.799130
  C      -4.626004     -6.622649      1.938368
  C      -5.890308     -6.417375      2.739626
  N      -5.770106     -5.141527      3.453306
  Mo     -3.978516     -4.435649      3.921088
  N      -3.065782     -5.445318      5.348178
  C      -2.445119     -6.724777      4.980947
  C      -3.230005     -7.343645      3.846501
  H      -2.415396     -7.421763      5.829301
  H      -1.395399     -6.536444      4.690139
  H      -4.208040     -7.658933      4.228299
  H      -2.715982     -8.221125      3.422212
  H      -6.756887     -6.416681      2.064161
  H      -6.053599     -7.231457      3.468387
  H      -4.612612     -5.917001      1.095817
  H      -4.552225     -7.647039      1.537883
  H      -1.246566     -4.350440      1.137635
  H      -2.947586     -4.484898      0.657251
  H      -1.361745     -6.215629      2.632472
  H      -2.176242     -6.789526      1.154053
  C      -2.095575     -2.487513      2.688596
  C      -0.744288     -2.347752      3.024442
  C      -0.150893     -1.086202      3.133157
  C       1.293085     -0.936636      3.461006
  O       1.861215      0.144992      3.534257
  C       2.083260     -2.223217      3.848021
  O       1.809697     -2.892455      4.812715
  Cl      3.507636     -2.491792      2.831960
  C      -0.911566      0.071741      2.901440
  C      -2.244819     -0.050488      2.543971
  C      -2.853175     -1.318859      2.423335
  C      -4.264245     -1.431266      1.996874
  O      -4.978618     -2.399709      1.984024
  F      -4.759395     -0.239291      1.553184
  C      -6.942407     -4.657882      4.074175
  C      -7.000190     -4.709709      5.473417
  C      -8.090946     -4.198985      6.183168
  C      -8.111713     -4.166199      7.666882
  O      -9.110162     -4.001057      8.337324
  C      -6.725325     -4.191154      8.375817
  O      -5.731806     -3.667712      7.944372
  Cl     -6.777763     -4.968465      9.956791
  C      -9.203108     -3.693637      5.486523
  C      -9.170310     -3.652639      4.103644
  C      -8.050524     -4.105680      3.374349
  C      -8.154653     -3.888267      1.907715
  O      -9.069526     -3.376984      1.329789
  F      -7.062378     -4.310286      1.195933
  C      -2.823695     -4.966457      6.644589
  C      -2.120308     -3.769942      6.800676
  C      -1.840443     -3.242613      8.065099
  C      -1.092489     -1.974148      8.240299
  O      -0.709115     -1.552229      9.311615
  C      -0.902499     -1.059843      7.001983
  O      -1.765273     -0.805679      6.202938
  Cl      0.680547     -0.318456      6.932985
  C      -2.228897     -3.939078      9.218364
  C      -2.920499     -5.126427      9.086057
  C      -3.246190     -5.644564      7.817122
  C      -4.151432     -6.795898      7.729305
  O      -4.793076     -7.185918      6.791380
  F      -4.266810     -7.438463      8.926385
  H      -0.173342     -3.252703      3.221411
  H      -0.439376      1.051161      2.998063
  H      -2.836297      0.841736      2.347563
  H      -6.152284     -5.157393      5.993845
  H     -10.064017     -3.317931      6.041658
  H     -10.009386     -3.235790      3.542870
  H      -1.776340     -3.275385      5.898964
  H      -1.992874     -3.528856     10.200841
  H      -3.258418     -5.652017      9.973969
  N      -4.318160     -2.968082      4.854358
  N      -4.506079     -1.846441      5.484629
  H      -5.352354     -1.765196      6.051362
  H      -3.675376     -1.295487      5.749679
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.593764138942
  N      -2.638424     -3.785141      2.635912
  C      -2.241112     -4.631864      1.507423
  C      -2.237836     -6.069712      1.986736
  N      -3.461945     -6.310199      2.797965
  C      -4.631936     -6.620755      1.934282
  C      -5.897251     -6.419133      2.735436
  N      -5.774781     -5.150456      3.461059
  Mo     -3.982405     -4.436012      3.921750
  N      -3.069906     -5.446847      5.348082
  C      -2.451491     -6.728778      4.980968
  C      -3.238459     -7.345115      3.845156
  H      -2.427828     -7.426161      5.829511
  H      -1.400149     -6.545243      4.692312
  H      -4.216715     -7.661043      4.226005
  H      -2.724650     -8.222247      3.419512
  H      -6.762229     -6.411948      2.058567
  H      -6.062540     -7.238936      3.457051
  H      -4.617813     -5.913474      1.093356
  H      -4.556673     -7.644303      1.531895
  H      -1.235649     -4.355485      1.153475
  H      -2.933357     -4.478939      0.661150
  H      -1.368360     -6.226056      2.637136
  H      -2.181255     -6.788802      1.154285
  C      -2.095240     -2.486622      2.695301
  C      -0.743507     -2.345050      3.029111
  C      -0.151568     -1.082778      3.128704
  C       1.288830     -0.929584      3.465381
  O       1.881904      0.129627      3.470033
  C       2.057227     -2.208548      3.900266
  O       1.739345     -2.890977      4.827869
  Cl      3.529581     -2.495800      2.944254
  C      -0.912472      0.071691      2.883307
  C      -2.247123     -0.052988      2.529296
  C      -2.855058     -1.320030      2.423997
  C      -4.266317     -1.432781      2.002604
  O      -4.982731     -2.398673      1.999897
  F      -4.758271     -0.243051      1.544452
  C      -6.945139     -4.652626      4.072436
  C      -7.006863     -4.696837      5.471915
  C      -8.094190     -4.176557      6.178429
  C      -8.120595     -4.146858      7.663391
  O      -9.122881     -3.984825      8.330273
  C      -6.739179     -4.195720      8.379965
  O      -5.738077     -3.690920      7.946522
  Cl     -6.808425     -4.979157      9.963386
  C      -9.197779     -3.662501      5.476801
  C      -9.159464     -3.626226      4.093882
  C      -8.044274     -4.094377      3.368086
  C      -8.136072     -3.881469      1.903109
  O      -9.038972     -3.371730      1.317810
  F      -7.042258     -4.315521      1.203263
  C      -2.821445     -4.965768      6.644307
  C      -2.131473     -3.749591      6.794786
  C      -1.841361     -3.225005      8.058194
  C      -1.095178     -1.951580      8.232359
  O      -0.680477     -1.541229      9.299325
  C      -0.923634     -1.038272      6.983926
  O      -1.813041     -0.784375      6.219057
  Cl      0.684751     -0.297758      6.854358
  C      -2.200254     -3.945758      9.212823
  C      -2.875718     -5.156267      9.084718
  C      -3.220232     -5.665413      7.820691
  C      -4.117797     -6.833661      7.745760
  O      -4.780738     -7.208683      6.819444
  F      -4.195716     -7.516341      8.943424
  H      -0.169933     -3.249250      3.232720
  H      -0.441477      1.050971      2.971612
  H      -2.839903      0.837287      2.325673
  H      -6.162928     -5.147474      5.994209
  H     -10.055281     -3.276273      6.027884
  H      -9.989478     -3.201330      3.530238
  H      -1.806132     -3.233718      5.889415
  H      -1.950059     -3.542654     10.192944
  H      -3.190597     -5.702549      9.974589
  N      -4.327581     -2.969781      4.853331
  N      -4.532974     -1.871947      5.507343
  H      -5.393618     -1.803075      6.054503
  H      -3.715141     -1.307692      5.779973
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594168644523
  N      -2.643131     -3.781185      2.631025
  C      -2.246326     -4.633755      1.507221
  C      -2.230664     -6.067692      1.997767
  N      -3.453586     -6.308301      2.809079
  C      -4.622785     -6.622216      1.946091
  C      -5.888921     -6.413419      2.743292
  N      -5.768573     -5.135301      3.452821
  Mo     -3.978056     -4.432286      3.926140
  N      -3.066400     -5.440044      5.355687
  C      -2.446963     -6.720245      4.991860
  C      -3.232300     -7.340223      3.858390
  H      -2.418390     -7.414931      5.842137
  H      -1.396883     -6.534349      4.701176
  H      -4.211784     -7.652655      4.240060
  H      -2.719690     -8.219891      3.436053
  H      -6.753487     -6.413913      2.065445
  H      -6.054820     -7.224611      3.474934
  H      -4.606420     -5.919182      1.101582
  H      -4.548316     -7.647920      1.549113
  H      -1.245335     -4.352060      1.144295
  H      -2.945734     -4.493357      0.664127
  H      -1.360265     -6.211334      2.650442
  H      -2.168672     -6.793886      1.171416
  C      -2.097513     -2.483189      2.683802
  C      -0.745898     -2.341336      3.016597
  C      -0.151404     -1.080004      3.095477
  C       1.286658     -0.922152      3.432079
  O       1.874623      0.135929      3.467889
  C       2.057767     -2.185466      3.842038
  O       1.784393     -2.868483      4.784527
  Cl      3.462514     -2.482402      2.797675
  C      -0.909486      0.071560      2.834137
  C      -2.243707     -0.052438      2.487325
  C      -2.853687     -1.316255      2.400826
  C      -4.263966     -1.423717      1.987311
  O      -4.977571     -2.387359      1.980083
  F      -4.756796     -0.228415      1.547090
  C      -6.939685     -4.647805      4.071572
  C      -7.001901     -4.703680      5.470064
  C      -8.088225     -4.188697      6.179639
  C      -8.110843     -4.163990      7.663167
  O      -9.106006     -3.989501      8.335277
  C      -6.731256     -4.232106      8.373973
  O      -5.737114     -3.710112      7.957234
  Cl     -6.792340     -5.070896      9.933566
  C      -9.187511     -3.666515      5.482915
  C      -9.151572     -3.622317      4.100204
  C      -8.040927     -4.088107      3.371288
  C      -8.137904     -3.868029      1.904992
  O      -9.043707     -3.345494      1.323153
  F      -7.061124     -4.321876      1.192584
  C      -2.833403     -4.964284      6.656634
  C      -2.142610     -3.756922      6.819611
  C      -1.866487     -3.237382      8.088643
  C      -1.130070     -1.960542      8.275345
  O      -0.762436     -1.531386      9.351601
  C      -0.912171     -1.058981      7.029865
  O      -1.779893     -0.771440      6.243851
  Cl      0.701260     -0.359048      6.954784
  C      -2.242825     -3.954010      9.237720
  C      -2.924173     -5.148797      9.098678
  C      -3.246923     -5.660460      7.826277
  C      -4.136031     -6.831100      7.733000
  O      -4.782031     -7.211316      6.796166
  F      -4.225277     -7.498174      8.921565
  H      -0.175282     -3.245061      3.235460
  H      -0.436341      1.048664      2.907405
  H      -2.834871      0.836319      2.274299
  H      -6.161376     -5.156948      5.990013
  H     -10.040792     -3.280831      6.037178
  H      -9.979226     -3.191811      3.539793
  H      -1.808127     -3.244910      5.918598
  H      -2.006565     -3.551668     10.222700
  H      -3.252255     -5.690362      9.984060
  N      -4.314409     -2.969451      4.857828
  N      -4.482477     -1.858946      5.498630
  H      -5.328205     -1.768718      6.074162
  H      -3.635062     -1.341554      5.779868
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.593889850550
  N      -2.650760     -3.778197      2.626183
  C      -2.252451     -4.637562      1.508159
  C      -2.231733     -6.067889      2.009894
  N      -3.455385     -6.305581      2.819927
  C      -4.621449     -6.625192      1.955278
  C      -5.890276     -6.408266      2.744843
  N      -5.772203     -5.122993      3.442695
  Mo     -3.984542     -4.423573      3.924860
  N      -3.073721     -5.425660      5.361741
  C      -2.453203     -6.705593      5.004582
  C      -3.236988     -7.331880      3.874686
  H      -2.422872     -7.395492      5.858076
  H      -1.403481     -6.519331      4.713026
  H      -4.217637     -7.641143      4.257069
  H      -2.724494     -8.214586      3.457719
  H      -6.752181     -6.413783      2.063323
  H      -6.059862     -7.212398      3.483762
  H      -4.600559     -5.928972      1.105583
  H      -4.546704     -7.653895      1.566872
  H      -1.252838     -4.354706      1.141900
  H      -2.953694     -4.506062      0.664796
  H      -1.362048     -6.203132      2.665901
  H      -2.165859     -6.800924      1.189263
  C      -2.096395     -2.483609      2.680863
  C      -0.742515     -2.349583      3.014460
  C      -0.140466     -1.090371      3.103184
  C       1.300669     -0.939871      3.436815
  O       1.874206      0.134322      3.531813
  C       2.092852     -2.225225      3.785528
  O       1.857575     -2.912347      4.740048
  Cl      3.458693     -2.504128      2.694548
  C      -0.893443      0.067970      2.852783
  C      -2.228342     -0.048383      2.501371
  C      -2.845917     -1.310645      2.402587
  C      -4.257294     -1.410334      1.979366
  O      -4.974463     -2.373509      1.959043
  F      -4.746307     -0.208631      1.545007
  C      -6.944136     -4.639858      4.062295
  C      -7.005171     -4.703461      5.459900
  C      -8.095786     -4.199560      6.173172
  C      -8.116662     -4.187387      7.656888
  O      -9.109365     -4.012460      8.332758
  C      -6.736112     -4.260914      8.364054
  O      -5.746099     -3.714466      7.959565
  Cl     -6.789787     -5.131864      9.907187
  C      -9.198611     -3.677775      5.480302
  C      -9.161636     -3.623135      4.097581
  C      -8.047553     -4.079531      3.365077
  C      -8.146260     -3.849582      1.899239
  O      -9.051904     -3.316174      1.322083
  F      -7.073013     -4.304910      1.180646
  C      -2.842646     -4.948298      6.660865
  C      -2.155358     -3.738835      6.820768
  C      -1.876427     -3.218822      8.087578
  C      -1.148175     -1.936685      8.270897
  O      -0.807304     -1.487636      9.348050
  C      -0.917144     -1.044528      7.026973
  O      -1.761334     -0.768775      6.212452
  Cl      0.680881     -0.355318      6.975213
  C      -2.249267     -3.934693      9.237976
  C      -2.922494     -5.135513      9.102255
  C      -3.243583     -5.653258      7.831662
  C      -4.108068     -6.856769      7.741259
  O      -4.762160     -7.246055      6.811321
  F      -4.162753     -7.555454      8.924850
  H      -0.176798     -3.257229      3.227763
  H      -0.414391      1.043717      2.933805
  H      -2.814505      0.845190      2.293044
  H      -6.161323     -5.155335      5.978079
  H     -10.055520     -3.300922      6.037567
  H      -9.992576     -3.193041      3.539706
  H      -1.823873     -3.227857      5.918333
  H      -2.012629     -3.529955     10.221184
  H      -3.240230     -5.682893      9.988314
  N      -4.320973     -2.950398      4.850263
  N      -4.493277     -1.854183      5.494133
  H      -5.327043     -1.789682      6.076749
  H      -3.652590     -1.349270      5.791012
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594481330895
  N      -2.649569     -3.776368      2.631749
  C      -2.247988     -4.628190      1.509261
  C      -2.230130     -6.062073      1.999972
  N      -3.453699     -6.305841      2.809433
  C      -4.619962     -6.622494      1.943381
  C      -5.888502     -6.416651      2.737458
  N      -5.770294     -5.141412      3.451834
  Mo     -3.984009     -4.430912      3.925054
  N      -3.069462     -5.435474      5.354832
  C      -2.449392     -6.716572      4.994020
  C      -3.231574     -7.337511      3.858793
  H      -2.424981     -7.410897      5.844906
  H      -1.397880     -6.532136      4.707126
  H      -4.210828     -7.652720      4.238328
  H      -2.716214     -8.215569      3.436787
  H      -6.751379     -6.415198      2.057579
  H      -6.055635     -7.230301      3.465663
  H      -4.602942     -5.919957      1.098443
  H      -4.542058     -7.648284      1.547241
  H      -1.246754     -4.344606      1.149042
  H      -2.945260     -4.488708      0.664387
  H      -1.360399     -6.204334      2.653822
  H      -2.165367     -6.787796      1.173540
  C      -2.099040     -2.481208      2.691593
  C      -0.744519     -2.347587      3.020076
  C      -0.142976     -1.088780      3.114152
  C       1.301816     -0.942892      3.435854
  O       1.890548      0.117399      3.475568
  C       2.080828     -2.221870      3.824676
  O       1.810033     -2.908590      4.766996
  Cl      3.490037     -2.508469      2.783948
  C      -0.898329      0.071024      2.875997
  C      -2.235447     -0.045193      2.531534
  C      -2.852243     -1.309057      2.425320
  C      -4.264359     -1.411402      2.002783
  O      -4.982475     -2.375693      1.981896
  F      -4.753750     -0.212094      1.566633
  C      -6.942528     -4.653431      4.069839
  C      -7.003814     -4.709988      5.468854
  C      -8.096411     -4.201667      6.178436
  C      -8.123690     -4.185012      7.662259
  O      -9.123740     -4.020131      8.331451
  C      -6.742021     -4.230953      8.377382
  O      -5.748515     -3.684980      7.968490
  Cl     -6.800028     -5.066474      9.933406
  C      -9.203478     -3.687468      5.481437
  C      -9.164658     -3.637769      4.098785
  C      -8.045746     -4.094226      3.369830
  C      -8.140024     -3.869693      1.904541
  O      -9.041746     -3.342668      1.323624
  F      -7.057113     -4.317838      1.195423
  C      -2.832423     -4.955146      6.652404
  C      -2.136401     -3.751838      6.808631
  C      -1.859207     -3.224288      8.073627
  C      -1.117155     -1.951634      8.248910
  O      -0.745367     -1.519490      9.321462
  C      -0.904645     -1.056135      6.996348
  O      -1.774567     -0.779231      6.211586
  Cl      0.705526     -0.357866      6.903700
  C      -2.239823     -3.928525      9.226517
  C      -2.921581     -5.125657      9.093838
  C      -3.246078     -5.644356      7.824893
  C      -4.134646     -6.819452      7.737407
  O      -4.788206     -7.203059      6.805344
  F      -4.213206     -7.497099      8.926371
  H      -0.176208     -3.255214      3.221081
  H      -0.420137      1.047523      2.961437
  H      -2.823403      0.849178      2.332476
  H      -6.157195     -5.160470      5.988523
  H     -10.065125     -3.312385      6.036166
  H      -9.998841     -3.213266      3.538115
  H      -1.796051     -3.251103      5.906505
  H      -2.002981     -3.519646     10.208802
  H      -3.250366     -5.660991      9.981585
  N      -4.323719     -2.963470      4.855622
  N      -4.509905     -1.856883      5.499757
  H      -5.350233     -1.794219      6.073618
  H      -3.680134     -1.319292      5.782215
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594430195477
  N      -2.650243     -3.778712      2.634532
  C      -2.248272     -4.630012      1.510630
  C      -2.231490     -6.065059      1.998505
  N      -3.454764     -6.310619      2.809266
  C      -4.622945     -6.628504      1.945099
  C      -5.890529     -6.425279      2.742948
  N      -5.770370     -5.151287      3.459223
  Mo     -3.982783     -4.437671      3.928039
  N      -3.065484     -5.442470      5.355380
  C      -2.444345     -6.723472      4.992105
  C      -3.229185     -7.343475      3.857449
  H      -2.418795     -7.419083      5.842817
  H      -1.392743     -6.538946      4.703377
  H      -4.207251     -7.660467      4.238578
  H      -2.713794     -8.220344      3.433004
  H      -6.754517     -6.423204      2.064412
  H      -6.055953     -7.240336      3.470448
  H      -4.609235     -5.925323      1.100723
  H      -4.543698     -7.653838      1.547718
  H      -1.246704     -4.346426      1.150764
  H      -2.945359     -4.488800      0.665996
  H      -1.361231     -6.209132      2.651055
  H      -2.167802     -6.789066      1.170664
  C      -2.103006     -2.481485      2.692815
  C      -0.748037     -2.343917      3.014452
  C      -0.151325     -1.083831      3.106379
  C       1.293301     -0.932979      3.422705
  O       1.877159      0.133981      3.462726
  C       2.069399     -2.208280      3.820514
  O       1.790201     -2.897624      4.759258
  Cl      3.488519     -2.490025      2.790107
  C      -0.911269      0.072660      2.870402
  C      -2.248599     -0.047338      2.530966
  C      -2.860485     -1.311255      2.429309
  C      -4.271287     -1.414542      2.013081
  O      -4.986421     -2.378227      1.994194
  F      -4.762000     -0.215528      1.582297
  C      -6.940526     -4.653025      4.069859
  C      -7.007970     -4.702430      5.468743
  C      -8.094767     -4.179633      6.171424
  C      -8.126549     -4.153267      7.655445
  O      -9.127378     -3.980955      8.320654
  C      -6.755567     -4.238882      8.378731
  O      -5.757350     -3.721403      7.975899
  Cl     -6.833153     -5.094089      9.926477
  C      -9.189324     -3.655799      5.467465
  C      -9.147018     -3.616343      4.085136
  C      -8.034945     -4.089673      3.362873
  C      -8.123114     -3.873049      1.896506
  O      -9.021374     -3.348434      1.308878
  F      -7.041612     -4.330588      1.192757
  C      -2.825856     -4.962208      6.653780
  C      -2.135567     -3.749528      6.809210
  C      -1.855877     -3.223195      8.075049
  C      -1.117034     -1.945478      8.252442
  O      -0.735055     -1.515938      9.323006
  C      -0.911306     -1.049993      7.001402
  O      -1.787735     -0.771246      6.225202
  Cl      0.705870     -0.356843      6.893062
  C      -2.226714     -3.938341      9.227888
  C      -2.905754     -5.141291      9.095507
  C      -3.236490     -5.654848      7.827607
  C      -4.135269     -6.816828      7.744500
  O      -4.796426     -7.188971      6.815377
  F      -4.212733     -7.487725      8.933952
  H      -0.175422     -3.249608      3.214204
  H      -0.436718      1.049626      2.953212
  H      -2.840511      0.844671      2.334216
  H      -6.171718     -5.157915      5.993490
  H     -10.044027     -3.265686      6.016334
  H      -9.970771     -3.184413      3.519527
  H      -1.803499     -3.237270      5.905356
  H      -1.986730     -3.531565     10.210268
  H      -3.231544     -5.680992      9.983846
  N      -4.321738     -2.976134      4.862791
  N      -4.502148     -1.878518      5.518906
  H      -5.353401     -1.802244      6.086739
  H      -3.663587     -1.354755      5.810716
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594699545995
  N      -2.652817     -3.775665      2.631398
  C      -2.248488     -4.630692      1.511455
  C      -2.228675     -6.063650      2.005354
  N      -3.453013     -6.308140      2.813851
  C      -4.618806     -6.628196      1.948187
  C      -5.887734     -6.422664      2.742404
  N      -5.769156     -5.145898      3.454151
  Mo     -3.983549     -4.433323      3.926498
  N      -3.067476     -5.434726      5.357517
  C      -2.448239     -6.716491      4.999220
  C      -3.230626     -7.338671      3.864622
  H      -2.425270     -7.409153      5.851291
  H      -1.396389     -6.533950      4.712954
  H      -4.210077     -7.653478      4.244532
  H      -2.715292     -8.217354      3.443454
  H      -6.750562     -6.423095      2.062277
  H      -6.054160     -7.235150      3.472637
  H      -4.602934     -5.927195      1.102162
  H      -4.538856     -7.654428      1.553906
  H      -1.247701     -4.346080      1.150519
  H      -2.945759     -4.494761      0.666009
  H      -1.359558     -6.202854      2.660721
  H      -2.161533     -6.791187      1.180556
  C      -2.102935     -2.479670      2.689274
  C      -0.747757     -2.344759      3.013999
  C      -0.148120     -1.085849      3.104421
  C       1.294850     -0.936713      3.425824
  O       1.884883      0.123945      3.467777
  C       2.072577     -2.217572      3.803142
  O       1.805197     -2.908418      4.743292
  Cl      3.472497     -2.500912      2.750700
  C      -0.904933      0.071697      2.864383
  C      -2.242369     -0.045627      2.523416
  C      -2.857677     -1.307879      2.423054
  C      -4.268848     -1.407302      2.004719
  O      -4.985365     -2.369490      1.982024
  F      -4.757965     -0.205040      1.577290
  C      -6.940177     -4.651545      4.067846
  C      -7.005712     -4.705750      5.466687
  C      -8.095634     -4.190471      6.172284
  C      -8.126893     -4.173059      7.655882
  O      -9.126280     -3.999333      8.323000
  C      -6.751441     -4.243931      8.375837
  O      -5.757188     -3.700591      7.978880
  Cl     -6.817273     -5.116736      9.915234
  C      -9.194501     -3.668458      5.471703
  C      -9.152830     -3.622077      4.089272
  C      -8.037979     -4.088067      3.363962
  C      -8.128892     -3.864682      1.897728
  O      -9.030474     -3.336348      1.313423
  F      -7.048394     -4.319909      1.188940
  C      -2.832731     -4.954289      6.656372
  C      -2.140500     -3.746778      6.813658
  C      -1.861669     -3.223464      8.080177
  C      -1.123755     -1.946586      8.258713
  O      -0.756845     -1.509950      9.332642
  C      -0.911241     -1.052644      7.011134
  O      -1.781933     -0.768844      6.228375
  Cl      0.707110     -0.372760      6.910942
  C      -2.236265     -3.936409      9.232113
  C      -2.916849     -5.134531      9.098220
  C      -3.243206     -5.648775      7.828799
  C      -4.130311     -6.824946      7.741393
  O      -4.792157     -7.198587      6.812503
  F      -4.194969     -7.512867      8.925808
  H      -0.177442     -3.251653      3.218273
  H      -0.428049      1.047490      2.946474
  H      -2.831995      0.847455      2.324384
  H      -6.164609     -5.159169      5.989398
  H     -10.051918     -3.285024      6.023292
  H      -9.979721     -3.190930      3.526074
  H      -1.805551     -3.238155      5.910597
  H      -1.997434     -3.531399     10.214983
  H      -3.242337     -5.675326      9.985657
  N      -4.322856     -2.966321      4.856856
  N      -4.498445     -1.863113      5.507956
  H      -5.340110     -1.794542      6.088005
  H      -3.657652     -1.341257      5.797907
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594720424746
  N      -2.659213     -3.770397      2.635606
  C      -2.252404     -4.625168      1.516642
  C      -2.226664     -6.057532      2.011576
  N      -3.450753     -6.305953      2.818734
  C      -4.614302     -6.627188      1.950440
  C      -5.885288     -6.422483      2.741223
  N      -5.768587     -5.146959      3.454462
  Mo     -3.986374     -4.433207      3.932146
  N      -3.068220     -5.433720      5.362368
  C      -2.447299     -6.715025      5.004143
  C      -3.227493     -7.337160      3.868289
  H      -2.424584     -7.408750      5.856017
  H      -1.394929     -6.531553      4.719196
  H      -4.206828     -7.653730      4.246850
  H      -2.710511     -8.214464      3.446677
  H      -6.746459     -6.421562      2.059383
  H      -6.053620     -7.235395      3.469790
  H      -4.597261     -5.925786      1.104559
  H      -4.532373     -7.653430      1.556119
  H      -1.253009     -4.337265      1.154765
  H      -2.950889     -4.492391      0.671631
  H      -1.357538     -6.192831      2.667869
  H      -2.156043     -6.785247      1.187332
  C      -2.105458     -2.476463      2.696094
  C      -0.747375     -2.347277      3.010625
  C      -0.140968     -1.090518      3.099785
  C       1.308410     -0.948092      3.401518
  O       1.894622      0.115580      3.453458
  C       2.090035     -2.226879      3.769830
  O       1.837128     -2.921323      4.711740
  Cl      3.475280     -2.508407      2.696930
  C      -0.895797      0.071794      2.873265
  C      -2.236187     -0.039833      2.543442
  C      -2.857308     -1.300948      2.439611
  C      -4.270340     -1.395017      2.022136
  O      -4.989432     -2.357251      1.988292
  F      -4.758243     -0.188465      1.603188
  C      -6.940679     -4.654459      4.068489
  C      -7.010230     -4.714058      5.466880
  C      -8.103831     -4.201674      6.170643
  C      -8.142300     -4.192708      7.653734
  O      -9.142829     -4.014226      8.317306
  C      -6.769410     -4.262111      8.378483
  O      -5.776024     -3.700991      7.996674
  Cl     -6.837068     -5.152144      9.905178
  C      -9.199516     -3.675220      5.468866
  C      -9.151324     -3.621034      4.086808
  C      -8.034586     -4.086967      3.363777
  C      -8.113642     -3.857837      1.899450
  O      -8.995561     -3.309546      1.313678
  F      -7.038531     -4.331361      1.197438
  C      -2.834033     -4.951893      6.659782
  C      -2.140419     -3.746890      6.814636
  C      -1.867326     -3.215512      8.078916
  C      -1.132157     -1.937999      8.250452
  O      -0.772709     -1.491671      9.320893
  C      -0.903225     -1.061743      6.986921
  O      -1.770135     -0.774887      6.202448
  Cl      0.715398     -0.397346      6.882535
  C      -2.248893     -3.917669      9.232617
  C      -2.927615     -5.116781      9.101474
  C      -3.247049     -5.640777      7.832901
  C      -4.128578     -6.824355      7.745830
  O      -4.789869     -7.205014      6.817738
  F      -4.187518     -7.511717      8.928418
  H      -0.179336     -3.256821      3.203939
  H      -0.414298      1.046423      2.954858
  H      -2.823539      0.856601      2.352322
  H      -6.170704     -5.169653      5.989889
  H     -10.059667     -3.294434      6.019670
  H      -9.975453     -3.186232      3.522653
  H      -1.800045     -3.246628      5.911498
  H      -2.015642     -3.505028     10.214269
  H      -3.256451     -5.651441      9.989723
  N      -4.327662     -2.970460      4.864435
  N      -4.509652     -1.868421      5.513478
  H      -5.345634     -1.812414      6.095246
  H      -3.675724     -1.347331      5.809696
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.594928133764
  N      -2.662237     -3.768752      2.632411
  C      -2.253181     -4.624931      1.514904
  C      -2.226061     -6.056918      2.011318
  N      -3.449985     -6.306975      2.818826
  C      -4.613450     -6.631757      1.951505
  C      -5.884374     -6.428975      2.743580
  N      -5.767645     -5.153012      3.456114
  Mo     -3.986479     -4.434409      3.930232
  N      -3.065677     -5.431870      5.360763
  C      -2.444479     -6.713574      5.004482
  C      -3.224595     -7.337160      3.869179
  H      -2.422925     -7.406488      5.857356
  H      -1.391514     -6.531026      4.720152
  H      -4.203339     -7.654921      4.248311
  H      -2.706665     -8.213985      3.447670
  H      -6.746244     -6.429481      2.062208
  H      -6.050953     -7.242033      3.472966
  H      -4.598763     -5.931275      1.104947
  H      -4.529119     -7.658111      1.558251
  H      -1.253840     -4.336350      1.153273
  H      -2.951171     -4.493818      0.669275
  H      -1.356876     -6.190549      2.667892
  H      -2.154247     -6.785203      1.187642
  C      -2.107420     -2.475471      2.695184
  C      -0.748248     -2.348306      3.008257
  C      -0.140870     -1.092366      3.103440
  C       1.309391     -0.952479      3.401261
  O       1.900747      0.107605      3.444156
  C       2.091100     -2.236784      3.760620
  O       1.835554     -2.934991      4.699045
  Cl      3.477428     -2.514572      2.688709
  C      -0.895583      0.071607      2.884772
  C      -2.237102     -0.037904      2.556559
  C      -2.859555     -1.298349      2.446453
  C      -4.273045     -1.389362      2.028808
  O      -4.992813     -2.350821      1.990428
  F      -4.760428     -0.180128      1.616967
  C      -6.939230     -4.656014      4.067527
  C      -7.009798     -4.712232      5.466293
  C      -8.103626     -4.196710      6.167467
  C      -8.143371     -4.184478      7.650942
  O      -9.146334     -4.009886      8.313479
  C      -6.773154     -4.261966      8.379311
  O      -5.779670     -3.698267      8.005162
  Cl     -6.844100     -5.166790      9.896623
  C      -9.200134     -3.672279      5.463124
  C      -9.151651     -3.621733      4.081040
  C      -8.033077     -4.088504      3.360099
  C      -8.116058     -3.863104      1.893756
  O      -9.006585     -3.321835      1.306537
  F      -7.038445     -4.331892      1.189251
  C      -2.832218     -4.948523      6.658172
  C      -2.138338     -3.742337      6.812566
  C      -1.864143     -3.211956      8.077239
  C      -1.126702     -1.934902      8.248873
  O      -0.765091     -1.489498      9.319873
  C      -0.905542     -1.054389      6.991144
  O      -1.776788     -0.763846      6.211806
  Cl      0.718329     -0.399150      6.875734
  C      -2.244357     -3.916574      9.231051
  C      -2.923878     -5.116526      9.099947
  C      -3.246056     -5.637280      7.831695
  C      -4.132720     -6.814513      7.745971
  O      -4.801692     -7.186206      6.820535
  F      -4.184981     -7.507002      8.926193
  H      -0.179756     -3.258780      3.196533
  H      -0.413284      1.045797      2.971051
  H      -2.824436      0.859881      2.371769
  H      -6.170723     -5.167907      5.991846
  H     -10.061527     -3.290898      6.012185
  H      -9.977288     -3.189215      3.514796
  H      -1.798260     -3.240685      5.908898
  H      -2.009650     -3.505359     10.212807
  H      -3.253189     -5.652064      9.988326
  N      -4.328928     -2.970189      4.863264
  N      -4.512219     -1.871812      5.518881
  H      -5.348277     -1.821709      6.102987
  H      -3.678138     -1.349495      5.817702
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595135606307
  N      -2.668156     -3.765458      2.631998
  C      -2.253048     -4.625300      1.518260
  C      -2.222497     -6.056634      2.017484
  N      -3.447349     -6.310944      2.823259
  C      -4.609682     -6.640693      1.956066
  C      -5.881183     -6.442775      2.749755
  N      -5.764012     -5.168318      3.464585
  Mo     -3.984738     -4.440512      3.932212
  N      -3.059584     -5.432737      5.362821
  C      -2.440897     -6.716415      5.010980
  C      -3.219976     -7.340621      3.874595
  H      -2.425443     -7.407449      5.864961
  H      -1.386597     -6.538585      4.730696
  H      -4.198602     -7.659912      4.253009
  H      -2.700580     -8.216858      3.453363
  H      -6.743312     -6.443585      2.068694
  H      -6.045670     -7.257649      3.477955
  H      -4.598682     -5.939993      1.109861
  H      -4.520545     -7.666415      1.562761
  H      -1.253997     -4.334869      1.157454
  H      -2.949476     -4.498301      0.670913
  H      -1.354292     -6.186567      2.676053
  H      -2.146336     -6.785665      1.194771
  C      -2.114457     -2.471371      2.694745
  C      -0.752943     -2.344660      2.997060
  C      -0.146644     -1.089531      3.093023
  C       1.304440     -0.949387      3.378212
  O       1.901399      0.109144      3.405637
  C       2.081774     -2.238410      3.729841
  O       1.817916     -2.942908      4.661445
  Cl      3.473204     -2.509919      2.663101
  C      -0.903981      0.073805      2.885097
  C      -2.247825     -0.034974      2.567078
  C      -2.869798     -1.293321      2.457100
  C      -4.283755     -1.378286      2.047054
  O      -5.003321     -2.336110      2.003740
  F      -4.771145     -0.163643      1.653836
  C      -6.934041     -4.658892      4.068222
  C      -7.012648     -4.710186      5.466996
  C      -8.105640     -4.184029      6.159964
  C      -8.156455     -4.173233      7.643018
  O      -9.161371     -3.985647      8.298887
  C      -6.794847     -4.273147      8.382374
  O      -5.799944     -3.700578      8.031150
  Cl     -6.877542     -5.229435      9.870671
  C      -9.191658     -3.649809      5.448109
  C      -9.134801     -3.602484      4.066383
  C      -8.017902     -4.082540      3.353226
  C      -8.089731     -3.857665      1.886393
  O      -8.974724     -3.312831      1.292428
  F      -7.011908     -4.337172      1.188008
  C      -2.828813     -4.946320      6.660666
  C      -2.133731     -3.740997      6.813796
  C      -1.858876     -3.211624      8.078779
  C      -1.117432     -1.936105      8.247479
  O      -0.748048     -1.491335      9.317585
  C      -0.911193     -1.054314      6.994058
  O      -1.795939     -0.755931      6.231902
  Cl      0.722269     -0.418628      6.849607
  C      -2.240254     -3.915732      9.233282
  C      -2.923994     -5.112563      9.103109
  C      -3.245701     -5.632467      7.834874
  C      -4.132748     -6.809219      7.749083
  O      -4.813089     -7.170344      6.828185
  F      -4.168193     -7.518450      8.922689
  H      -0.180895     -3.255239      3.179218
  H      -0.422566      1.046909      2.971703
  H      -2.837739      0.862730      2.391749
  H      -6.179799     -5.170276      5.998290
  H     -10.050957     -3.258488      5.991244
  H      -9.950353     -3.161055      3.494680
  H      -1.793456     -3.239358      5.908999
  H      -2.004606     -3.505827     10.215000
  H      -3.255895     -5.647196      9.992033
  N      -4.331522     -2.977550      4.866885
  N      -4.517010     -1.885553      5.535633
  H      -5.355583     -1.842995      6.124138
  H      -3.680617     -1.363325      5.840401
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595341672870
  N      -2.681926     -3.756744      2.630203
  C      -2.260806     -4.620506      1.521081
  C      -2.218276     -6.049751      2.025681
  N      -3.441335     -6.312916      2.831842
  C      -4.601952     -6.651727      1.965622
  C      -5.874375     -6.458485      2.759936
  N      -5.758473     -5.183406      3.472508
  Mo     -3.984321     -4.445602      3.937656
  N      -3.050952     -5.430412      5.367561
  C      -2.429695     -6.713758      5.019039
  C      -3.207101     -7.341034      3.883196
  H      -2.415454     -7.404290      5.874657
  H      -1.374240     -6.536270      4.740513
  H      -4.184040     -7.664535      4.262443
  H      -2.684367     -8.214831      3.461295
  H      -6.737042     -6.461943      2.079357
  H      -6.036107     -7.272955      3.489427
  H      -4.596245     -5.952082      1.118504
  H      -4.505998     -7.677484      1.574048
  H      -1.264504     -4.324636      1.157123
  H      -2.959460     -4.502375      0.674332
  H      -1.349375     -6.170013      2.685298
  H      -2.135343     -6.780562      1.205248
  C      -2.122859     -2.465617      2.698353
  C      -0.755772     -2.347269      2.981524
  C      -0.141486     -1.095800      3.082016
  C       1.316383     -0.963715      3.336616
  O       1.919761      0.089791      3.351098
  C       2.097965     -2.260141      3.657096
  O       1.847724     -2.977166      4.582126
  Cl      3.471300     -2.520970      2.566277
  C      -0.897405      0.073261      2.901169
  C      -2.246705     -0.026797      2.603962
  C      -2.876631     -1.281305      2.486287
  C      -4.294272     -1.352757      2.085858
  O      -5.017475     -2.307290      2.023058
  F      -4.780943     -0.127291      1.722729
  C      -6.928007     -4.664311      4.069352
  C      -7.017994     -4.715422      5.467756
  C      -8.113316     -4.180413      6.150333
  C      -8.178994     -4.173237      7.632690
  O      -9.185874     -3.967422      8.280065
  C      -6.828996     -4.296004      8.386539
  O      -5.836032     -3.697106      8.077673
  Cl     -6.921818     -5.318642      9.826795
  C      -9.188336     -3.635427      5.429646
  C      -9.119296     -3.586676      4.048624
  C      -8.000685     -4.077376      3.345398
  C      -8.058837     -3.851255      1.877258
  O      -8.930611     -3.289663      1.276583
  F      -6.985321     -4.350788      1.184730
  C      -2.826831     -4.941050      6.665496
  C      -2.135260     -3.731176      6.818546
  C      -1.868442     -3.197114      8.083761
  C      -1.132668     -1.916766      8.248651
  O      -0.767132     -1.460937      9.314353
  C      -0.921235     -1.050734      6.985875
  O      -1.805761     -0.741223      6.228702
  Cl      0.722999     -0.459209      6.809483
  C      -2.252857     -3.901091      9.238437
  C      -2.931869     -5.103618      9.107980
  C      -3.246891     -5.626803      7.839521
  C      -4.132099     -6.804907      7.752815
  O      -4.825815     -7.153698      6.837658
  F      -4.144213     -7.524195      8.915491
  H      -0.184259     -3.261704      3.143893
  H      -0.410417      1.043692      2.991066
  H      -2.835285      0.875531      2.448885
  H      -6.193119     -5.181715      6.006627
  H     -10.048999     -3.237800      5.966134
  H      -9.926061     -3.137024      3.470004
  H      -1.792849     -3.228756      5.912846
  H      -2.023538     -3.487220     10.220295
  H      -3.267179     -5.638390      9.996517
  N      -4.338996     -2.988217      4.877191
  N      -4.532221     -1.902644      5.555738
  H      -5.364513     -1.882351      6.154692
  H      -3.698316     -1.382481      5.871530
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595458307196
  N      -2.698722     -3.746053      2.629053
  C      -2.271453     -4.613426      1.524241
  C      -2.214626     -6.040730      2.033820
  N      -3.434756     -6.315270      2.841407
  C      -4.593993     -6.663780      1.976982
  C      -5.866908     -6.476779      2.773161
  N      -5.752976     -5.201500      3.484936
  Mo     -3.984080     -4.451517      3.945012
  N      -3.041628     -5.428821      5.373572
  C      -2.415988     -6.711067      5.027948
  C      -3.190965     -7.342237      3.892230
  H      -2.401926     -7.401484      5.884627
  H      -1.359774     -6.532180      4.751383
  H      -4.165221     -7.672091      4.272504
  H      -2.663279     -8.212243      3.469017
  H      -6.730663     -6.482726      2.093768
  H      -6.024784     -7.291767      3.502853
  H      -4.595326     -5.964236      1.129792
  H      -4.490635     -7.688937      1.586024
  H      -1.278400     -4.311444      1.156734
  H      -2.972655     -4.504517      0.678417
  H      -1.344386     -6.150325      2.693811
  H      -2.124267     -6.772676      1.215148
  C      -2.133943     -2.458622      2.703877
  C      -0.760739     -2.351223      2.962672
  C      -0.135874     -1.105114      3.069633
  C       1.330880     -0.985156      3.281126
  O       1.936954      0.069679      3.286195
  C       2.109471     -2.281702      3.589367
  O       1.862566     -3.007843      4.509943
  Cl      3.472973     -2.535732      2.484183
  C      -0.889068      0.071614      2.926533
  C      -2.244820     -0.017090      2.655854
  C      -2.885319     -1.266989      2.525520
  C      -4.308678     -1.322454      2.138502
  O      -5.038130     -2.272408      2.054802
  F      -4.794873     -0.084982      1.812780
  C      -6.923015     -4.670974      4.071859
  C      -7.029339     -4.720284      5.469269
  C      -8.128514     -4.173053      6.136728
  C      -8.211839     -4.165155      7.618411
  O      -9.225322     -3.951705      8.255899
  C      -6.877750     -4.321699      8.389927
  O      -5.886082     -3.695773      8.134302
  Cl     -6.987718     -5.418650      9.770403
  C      -9.189501     -3.616406      5.402839
  C      -9.102683     -3.567588      4.022868
  C      -7.980548     -4.072586      3.334573
  C      -8.018822     -3.851342      1.864981
  O      -8.867108     -3.268443      1.253682
  F      -6.954347     -4.385198      1.184920
  C      -2.821244     -4.932561      6.668037
  C      -2.127060     -3.726878      6.815018
  C      -1.864594     -3.186608      8.077135
  C      -1.124959     -1.909133      8.232636
  O      -0.760564     -1.446237      9.297837
  C      -0.919241     -1.049287      6.964781
  O      -1.819601     -0.712956      6.235286
  Cl      0.738118     -0.499030      6.754073
  C      -2.254904     -3.880793      9.234446
  C      -2.935599     -5.080629      9.109618
  C      -3.246086     -5.609048      7.843920
  C      -4.128067     -6.788970      7.760303
  O      -4.841163     -7.126874      6.855431
  F      -4.108970     -7.531284      8.911701
  H      -0.191012     -3.270558      3.097658
  H      -0.394685      1.038749      3.022280
  H      -2.830966      0.891199      2.528304
  H      -6.215225     -5.194188      6.018801
  H     -10.053451     -3.210583      5.929192
  H      -9.898869     -3.110083      3.433759
  H      -1.780284     -3.233807      5.907238
  H      -2.028737     -3.462246     10.213785
  H      -3.276107     -5.608576      9.999480
  N      -4.351017     -3.001500      4.891051
  N      -4.564042     -1.928746      5.583008
  H      -5.391333     -1.939438      6.186674
  H      -3.741483     -1.401976      5.910832
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595621719000
  N      -2.696977     -3.748490      2.625720
  C      -2.274103     -4.615833      1.519214
  C      -2.215786     -6.043445      2.028135
  N      -3.433098     -6.319277      2.839942
  C      -4.595636     -6.666894      1.979520
  C      -5.865589     -6.480899      2.780761
  N      -5.749390     -5.206094      3.492396
  Mo     -3.977690     -4.456125      3.945459
  N      -3.032822     -5.434193      5.371396
  C      -2.406743     -6.715383      5.023441
  C      -3.185065     -7.346489      3.889679
  H      -2.389484     -7.406058      5.879852
  H      -1.351669     -6.535269      4.743686
  H      -4.157960     -7.677169      4.272864
  H      -2.658070     -8.215994      3.464524
  H      -6.731903     -6.486915      2.104794
  H      -6.020521     -7.296215      3.510616
  H      -4.600803     -5.965700      1.133674
  H      -4.493745     -7.691377      1.586266
  H      -1.282001     -4.314470      1.148540
  H      -2.977994     -4.506447      0.675714
  H      -1.343372     -6.153336      2.685122
  H      -2.127946     -6.774735      1.208635
  C      -2.133965     -2.460108      2.699885
  C      -0.760184     -2.350564      2.954372
  C      -0.137371     -1.103574      3.061209
  C       1.329343     -0.980423      3.269606
  O       1.934738      0.074666      3.260179
  C       2.109347     -2.276334      3.588413
  O       1.854180     -3.001735      4.506413
  Cl      3.489122     -2.529076      2.502629
  C      -0.892879      0.071598      2.920168
  C      -2.249155     -0.018928      2.653540
  C      -2.887832     -1.269210      2.525269
  C      -4.312964     -1.325029      2.148400
  O      -5.042085     -2.274430      2.070448
  F      -4.802395     -0.087978      1.830917
  C      -6.918407     -4.671429      4.077627
  C      -7.028611     -4.720380      5.474613
  C      -8.125775     -4.166490      6.139883
  C      -8.211171     -4.157251      7.621308
  O      -9.220864     -3.926385      8.257641
  C      -6.877960     -4.318536      8.393958
  O      -5.885234     -3.692909      8.140756
  Cl     -6.990199     -5.424821      9.768072
  C      -9.180022     -3.601460      5.403922
  C      -9.088791     -3.552661      4.024071
  C      -7.969180     -4.065903      3.338278
  C      -7.997383     -3.841757      1.870104
  O      -8.835794     -3.251833      1.256921
  F      -6.933655     -4.383157      1.195589
  C      -2.816995     -4.938940      6.667761
  C      -2.125785     -3.730582      6.818678
  C      -1.871302     -3.186550      8.082000
  C      -1.130947     -1.909750      8.236385
  O      -0.749919     -1.453891      9.295636
  C      -0.937053     -1.048875      6.963812
  O      -1.837347     -0.727741      6.231667
  Cl      0.709749     -0.481164      6.746413
  C      -2.270951     -3.875679      9.238062
  C      -2.949925     -5.077791      9.109651
  C      -3.248305     -5.613989      7.841253
  C      -4.125630     -6.799588      7.750273
  O      -4.825304     -7.149125      6.837677
  F      -4.120930     -7.531113      8.904023
  H      -0.188520     -3.269151      3.086888
  H      -0.400104      1.039224      3.015385
  H      -2.837321      0.888348      2.529156
  H      -6.218065     -5.197897      6.025871
  H     -10.041192     -3.188254      5.928531
  H      -9.877848     -3.087520      3.433487
  H      -1.774785     -3.238852      5.912895
  H      -2.053496     -3.452067     10.219232
  H      -3.296966     -5.602808      9.998075
  N      -4.348772     -3.010290      4.895325
  N      -4.574365     -1.943499      5.591375
  H      -5.405426     -1.960270      6.190481
  H      -3.758727     -1.404005      5.916237
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595706186892
  N      -2.694113     -3.750935      2.623446
  C      -2.278023     -4.618364      1.514926
  C      -2.216691     -6.045572      2.024507
  N      -3.430610     -6.320863      2.841303
  C      -4.596242     -6.668428      1.985314
  C      -5.863285     -6.478942      2.789460
  N      -5.747630     -5.199330      3.493570
  Mo     -3.973501     -4.455352      3.947017
  N      -3.029756     -5.435574      5.372975
  C      -2.399288     -6.713452      5.021781
  C      -3.178908     -7.347250      3.890743
  H      -2.373699     -7.403749      5.877587
  H      -1.347136     -6.527278      4.737214
  H      -4.150371     -7.678393      4.277010
  H      -2.651912     -8.216575      3.465171
  H      -6.731751     -6.489204      2.116501
  H      -6.015438     -7.290285      3.523924
  H      -4.603347     -5.968324      1.138564
  H      -4.497683     -7.693639      1.593174
  H      -1.287930     -4.317250      1.138881
  H      -2.986491     -4.509910      0.675181
  H      -1.341677     -6.153989      2.678199
  H      -2.131488     -6.777662      1.205413
  C      -2.132291     -2.462002      2.695456
  C      -0.759424     -2.350248      2.951559
  C      -0.138534     -1.102433      3.052671
  C       1.326647     -0.976495      3.268118
  O       1.930279      0.079589      3.262310
  C       2.107141     -2.269238      3.592616
  O       1.854626     -2.990062      4.515222
  Cl      3.484362     -2.525830      2.505581
  C      -0.894760      0.070694      2.901993
  C      -2.250069     -0.021677      2.634779
  C      -2.886875     -1.272133      2.514777
  C      -4.313728     -1.329621      2.147153
  O      -5.042165     -2.279792      2.076262
  F      -4.807635     -0.093483      1.831583
  C      -6.918323     -4.668432      4.078739
  C      -7.032334     -4.720912      5.474777
  C      -8.129024     -4.165513      6.139462
  C      -8.213597     -4.154053      7.620040
  O      -9.215193     -3.899999      8.256651
  C      -6.877177     -4.308195      8.389607
  O      -5.885654     -3.681010      8.133754
  Cl     -6.984029     -5.411493      9.765369
  C      -9.178751     -3.595406      5.403274
  C      -9.084792     -3.545134      4.023614
  C      -7.965977     -4.059949      3.338879
  C      -7.989267     -3.832081      1.871481
  O      -8.824222     -3.236844      1.258582
  F      -6.930049     -4.380104      1.196893
  C      -2.817074     -4.942887      6.670385
  C      -2.131342     -3.731527      6.824729
  C      -1.877388     -3.193250      8.089689
  C      -1.143257     -1.912918      8.249554
  O      -0.764129     -1.457829      9.310129
  C      -0.944298     -1.051041      6.974393
  O      -1.839972     -0.728845      6.237459
  Cl      0.703451     -0.478289      6.766332
  C      -2.271153     -3.892224      9.243501
  C      -2.944701     -5.096505      9.111777
  C      -3.243604     -5.626084      7.842205
  C      -4.116687     -6.812704      7.748680
  O      -4.814398     -7.159027      6.834879
  F      -4.113020     -7.544343      8.902989
  H      -0.187904     -3.268250      3.090274
  H      -0.403216      1.038387      2.991751
  H      -2.839061      0.884183      2.504798
  H      -6.224438     -5.200334      6.026747
  H     -10.038268     -3.178831      5.927176
  H      -9.869750     -3.075877      3.432740
  H      -1.786484     -3.231344      5.919247
  H      -2.053678     -3.473522     10.225633
  H      -3.287139     -5.628708      9.998572
  N      -4.351380     -3.012524      4.897553
  N      -4.584847     -1.943008      5.586348
  H      -5.415401     -1.958519      6.184561
  H      -3.772823     -1.396726      5.905208
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595832403870
  N      -2.695982     -3.753224      2.615091
  C      -2.288029     -4.620539      1.504092
  C      -2.220360     -6.047161      2.014826
  N      -3.427995     -6.324222      2.840296
  C      -4.598991     -6.673534      1.992299
  C      -5.861502     -6.480487      2.802230
  N      -5.745523     -5.195489      3.497016
  Mo     -3.968031     -4.457021      3.945860
  N      -3.022066     -5.436969      5.370608
  C      -2.385705     -6.710548      5.016031
  C      -3.168134     -7.348777      3.889378
  H      -2.348883     -7.399836      5.871800
  H      -1.337252     -6.516751      4.724334
  H      -4.136765     -7.682175      4.280892
  H      -2.640444     -8.217056      3.462434
  H      -6.733802     -6.495934      2.134383
  H      -6.008820     -7.287182      3.542449
  H      -4.610910     -5.975567      1.143841
  H      -4.503993     -7.699839      1.602108
  H      -1.301145     -4.318637      1.120453
  H      -3.002937     -4.513999      0.669695
  H      -1.340801     -6.152380      2.662856
  H      -2.138561     -6.780152      1.196198
  C      -2.132653     -2.465403      2.689307
  C      -0.759623     -2.355871      2.947782
  C      -0.136892     -1.109128      3.052417
  C       1.327790     -0.985743      3.273605
  O       1.934281      0.068156      3.267163
  C       2.105489     -2.278765      3.602178
  O       1.851554     -2.994444      4.527861
  Cl      3.482231     -2.542870      2.516641
  C      -0.891224      0.065288      2.901813
  C      -2.246917     -0.024596      2.634240
  C      -2.886023     -1.274054      2.512623
  C      -4.316955     -1.328491      2.155355
  O      -5.047729     -2.278254      2.085889
  F      -4.813779     -0.089817      1.849832
  C      -6.917805     -4.666568      4.081987
  C      -7.036477     -4.721381      5.477143
  C      -8.130868     -4.160207      6.140241
  C      -8.209658     -4.141259      7.621164
  O      -9.208294     -3.882410      8.262436
  C      -6.872946     -4.308547      8.386186
  O      -5.882694     -3.675699      8.138081
  Cl     -6.977736     -5.434215      9.746586
  C      -9.176027     -3.584048      5.402282
  C      -9.078933     -3.533813      4.022474
  C      -7.961255     -4.053473      3.339855
  C      -7.980888     -3.827068      1.871391
  O      -8.803719     -3.215912      1.259066
  F      -6.931920     -4.393436      1.196881
  C      -2.813500     -4.943739      6.667721
  C      -2.135913     -3.727681      6.823856
  C      -1.887554     -3.188045      8.088945
  C      -1.157172     -1.906183      8.249713
  O      -0.777579     -1.451615      9.310593
  C      -0.967398     -1.036947      6.978504
  O      -1.865521     -0.712113      6.246848
  Cl      0.679277     -0.459277      6.768453
  C      -2.281052     -3.888427      9.241573
  C      -2.947492     -5.096044      9.108373
  C      -3.238718     -5.629191      7.838114
  C      -4.102289     -6.823463      7.741213
  O      -4.792486     -7.177726      6.824377
  F      -4.100221     -7.553357      8.896628
  H      -0.190100     -3.275286      3.085928
  H      -0.398041      1.032189      2.993854
  H      -2.834732      0.882430      2.506551
  H      -6.231699     -5.203772      6.031448
  H     -10.033473     -3.161507      5.924604
  H      -9.860503     -3.060497      3.429922
  H      -1.793731     -3.225157      5.919201
  H      -2.068728     -3.468048     10.223975
  H      -3.288864     -5.629787      9.994053
  N      -4.352166     -3.017725      4.897966
  N      -4.589550     -1.949316      5.586876
  H      -5.418549     -1.966451      6.190553
  H      -3.775693     -1.398481      5.898880
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595934020088
  N      -2.700556     -3.755489      2.602143
  C      -2.300061     -4.623958      1.489704
  C      -2.223333     -6.049591      2.003060
  N      -3.422413     -6.330221      2.840188
  C      -4.600336     -6.685292      2.004148
  C      -5.856199     -6.490642      2.824079
  N      -5.739353     -5.199254      3.507653
  Mo     -3.959022     -4.461398      3.943560
  N      -3.006306     -5.437744      5.365628
  C      -2.362868     -6.706554      5.009098
  C      -3.149381     -7.351703      3.888953
  H      -2.313572     -7.393253      5.866140
  H      -1.318521     -6.504821      4.708573
  H      -4.113485     -7.689842      4.287727
  H      -2.619664     -8.217699      3.459735
  H      -6.734748     -6.513871      2.164142
  H      -5.994331     -7.292417      3.571787
  H      -4.621492     -5.991371      1.152691
  H      -4.507430     -7.713056      1.617782
  H      -1.317287     -4.320231      1.097020
  H      -3.022128     -4.521230      0.661177
  H      -1.337805     -6.149975      2.643722
  H      -2.145354     -6.784078      1.185263
  C      -2.137111     -2.468146      2.679005
  C      -0.763071     -2.360869      2.933054
  C      -0.139452     -1.115613      3.045948
  C       1.326115     -0.995852      3.263563
  O       1.935025      0.057161      3.246779
  C       2.099187     -2.289513      3.604621
  O       1.831907     -3.002153      4.529290
  Cl      3.489745     -2.558480      2.536742
  C      -0.893657      0.060326      2.907491
  C      -2.250878     -0.026906      2.645553
  C      -2.891519     -1.275184      2.516661
  C      -4.327591     -1.324856      2.177184
  O      -5.060388     -2.272361      2.109936
  F      -4.828657     -0.082679      1.897693
  C      -6.912120     -4.664767      4.086304
  C      -7.039909     -4.718763      5.480238
  C      -8.132355     -4.145156      6.136643
  C      -8.210006     -4.116240      7.617432
  O      -9.205715     -3.843943      8.259991
  C      -6.876776     -4.304169      8.383145
  O      -5.886945     -3.662493      8.156133
  Cl     -6.986084     -5.462777      9.713716
  C      -9.169306     -3.559975      5.392091
  C      -9.063780     -3.512204      4.012644
  C      -7.945562     -4.041978      3.337177
  C      -7.955853     -3.817524      1.867550
  O      -8.765126     -3.189213      1.252507
  F      -6.920543     -4.412746      1.195605
  C      -2.805120     -4.943248      6.663899
  C      -2.132684     -3.726290      6.823527
  C      -1.891004     -3.186424      8.089982
  C      -1.160885     -1.904830      8.250293
  O      -0.766766     -1.457170      9.308860
  C      -0.991567     -1.026009      6.981668
  O      -1.898713     -0.703027      6.260704
  Cl      0.651315     -0.438310      6.758071
  C      -2.287530     -3.887228      9.241151
  C      -2.950140     -5.095989      9.104513
  C      -3.233864     -5.628961      7.832374
  C      -4.093684     -6.822981      7.730577
  O      -4.780127     -7.176914      6.811074
  F      -4.091946     -7.558251      8.885222
  H      -0.193681     -3.281602      3.062253
  H      -0.399552      1.026386      3.005950
  H      -2.839044      0.881390      2.529872
  H      -6.241122     -5.206812      6.040373
  H     -10.025962     -3.127459      5.908883
  H      -9.838779     -3.032425      3.414740
  H      -1.789176     -3.223644      5.920803
  H      -2.081093     -3.466294     10.225102
  H      -3.295014     -5.629855      9.988718
  N      -4.351898     -3.025148      4.900755
  N      -4.615022     -1.972019      5.600914
  H      -5.442953     -2.013052      6.202044
  H      -3.817664     -1.397792      5.909378
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.595971304505
  N      -2.702990     -3.756504      2.602250
  C      -2.302148     -4.624080      1.489095
  C      -2.224202     -6.050092      2.001643
  N      -3.422320     -6.331660      2.839986
  C      -4.600725     -6.688312      2.004813
  C      -5.856445     -6.492652      2.824841
  N      -5.740344     -5.199753      3.506439
  Mo     -3.960514     -4.463009      3.943614
  N      -3.006758     -5.438677      5.365477
  C      -2.360956     -6.706723      5.008472
  C      -3.147098     -7.353086      3.888565
  H      -2.309214     -7.393253      5.865668
  H      -1.317305     -6.502930      4.706552
  H      -4.110433     -7.692918      4.287571
  H      -2.616218     -8.218058      3.458848
  H      -6.735225     -6.517574      2.165564
  H      -5.993495     -7.293026      3.573981
  H      -4.622022     -5.996225      1.151852
  H      -4.507854     -7.716996      1.620522
  H      -1.319859     -4.319287      1.096161
  H      -3.024665     -4.521340      0.660992
  H      -1.337951     -6.150322      2.641326
  H      -2.146547     -6.784295      1.183649
  C      -2.138831     -2.469366      2.681013
  C      -0.764667     -2.363339      2.935153
  C      -0.140152     -1.118494      3.049922
  C       1.325531     -1.000361      3.269146
  O       1.935367      0.051943      3.255120
  C       2.097563     -2.295371      3.609639
  O       1.829882     -3.007555      4.534849
  Cl      3.486264     -2.566173      2.540831
  C      -0.893554      0.058227      2.913235
  C      -2.251059     -0.027982      2.651561
  C      -2.892686     -1.275845      2.521172
  C      -4.329656     -1.324009      2.181891
  O      -5.063860     -2.271214      2.110800
  F      -4.830051     -0.080315      1.902663
  C      -6.913390     -4.664773      4.084411
  C      -7.042767     -4.721232      5.478318
  C      -8.133825     -4.145950      6.135259
  C      -8.211283     -4.119065      7.615816
  O      -9.203494     -3.838648      8.259092
  C      -6.877632     -4.309084      8.380482
  O      -5.888646     -3.665548      8.157485
  Cl     -6.985142     -5.477634      9.702913
  C      -9.168540     -3.557073      5.391126
  C      -9.061924     -3.507397      4.011770
  C      -7.944388     -4.038133      3.335925
  C      -7.951622     -3.809054      1.867217
  O      -8.756406     -3.172725      1.253383
  F      -6.921937     -4.412842      1.193946
  C      -2.803843     -4.942745      6.662512
  C      -2.134827     -3.722863      6.819155
  C      -1.891824     -3.181076      8.084063
  C      -1.162154     -1.898924      8.241538
  O      -0.769651     -1.449007      9.300610
  C      -0.994994     -1.019763      6.974847
  O      -1.905558     -0.693515      6.258677
  Cl      0.649707     -0.434853      6.747355
  C      -2.285191     -3.881265      9.236525
  C      -2.945785     -5.091752      9.102786
  C      -3.229845     -5.627853      7.832524
  C      -4.087559     -6.825044      7.734097
  O      -4.771617     -7.185454      6.814941
  F      -4.087612     -7.553238      8.891905
  H      -0.195792     -3.284646      3.062862
  H      -0.398777      1.023997      3.012982
  H      -2.838616      0.880958      2.537198
  H      -6.245090     -5.211032      6.037757
  H     -10.024364     -3.123139      5.907950
  H      -9.834792     -3.024288      3.414444
  H      -1.793674     -3.219344      5.915254
  H      -2.077192     -3.459251     10.218981
  H      -3.288018     -5.625388      9.988083
  N      -4.354572     -3.028615      4.900466
  N      -4.617667     -1.976320      5.603123
  H      -5.444579     -2.019146      6.207249
  H      -3.819665     -1.401376      5.910471
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596019823056
  N      -2.705265     -3.758815      2.601793
  C      -2.303216     -4.626492      1.488910
  C      -2.224178     -6.052087      2.003041
  N      -3.422073     -6.332356      2.842097
  C      -4.600072     -6.691086      2.006729
  C      -5.856539     -6.492083      2.824531
  N      -5.741245     -5.196646      3.502222
  Mo     -3.962654     -4.462810      3.943190
  N      -3.008248     -5.436132      5.366750
  C      -2.360940     -6.704035      5.010985
  C      -3.146327     -7.352680      3.891902
  H      -2.307167     -7.388780      5.869180
  H      -1.318122     -6.498943      4.707544
  H      -4.109502     -7.693083      4.290770
  H      -2.614524     -8.217519      3.463022
  H      -6.734776     -6.519024      2.165026
  H      -5.993640     -7.289480      3.576384
  H      -4.619031     -6.002724      1.150684
  H      -4.507568     -7.721673      1.626983
  H      -1.321514     -4.320224      1.095602
  H      -3.026191     -4.525360      0.660855
  H      -1.337498     -6.151356      2.642401
  H      -2.146879     -6.787664      1.186215
  C      -2.141868     -2.470538      2.679770
  C      -0.768435     -2.363295      2.935485
  C      -0.145286     -1.117543      3.048392
  C       1.319002     -0.997971      3.275359
  O       1.927975      0.054271      3.272488
  C       2.091368     -2.293945      3.611846
  O       1.828874     -3.006289      4.538512
  Cl      3.471363     -2.567100      2.533460
  C      -0.899104      0.058076      2.907298
  C      -2.255963     -0.029681      2.644021
  C      -2.896194     -1.277858      2.516468
  C      -4.332599     -1.326539      2.175501
  O      -5.066341     -2.273564      2.101782
  F      -4.832330     -0.082443      1.894185
  C      -6.914660     -4.662567      4.080477
  C      -7.043950     -4.722178      5.474339
  C      -8.133254     -4.146098      6.132857
  C      -8.207332     -4.120252      7.613148
  O      -9.197248     -3.839719      8.259708
  C      -6.871621     -4.311793      8.373714
  O      -5.884131     -3.664821      8.154013
  Cl     -6.973936     -5.490977      9.687707
  C      -9.167348     -3.554675      5.390111
  C      -9.061037     -3.502318      4.010916
  C      -7.944814     -4.033262      3.333744
  C      -7.949464     -3.799958      1.866030
  O      -8.740635     -3.145353      1.254679
  F      -6.930969     -4.421105      1.191827
  C      -2.805734     -4.941283      6.664685
  C      -2.139211     -3.719991      6.822321
  C      -1.893651     -3.181082      8.088060
  C      -1.166970     -1.896438      8.247073
  O      -0.780436     -1.443606      9.307236
  C      -0.989365     -1.021991      6.978397
  O      -1.895699     -0.695137      6.255386
  Cl      0.656911     -0.443266      6.756696
  C      -2.282321     -3.885826      9.240111
  C      -2.941728     -5.097043      9.105281
  C      -3.228260     -5.630303      7.834834
  C      -4.085433     -6.828446      7.737141
  O      -4.767112     -7.189355      6.816958
  F      -4.087283     -7.553826      8.896615
  H      -0.199127     -3.284006      3.066627
  H      -0.405463      1.024208      3.005659
  H      -2.843898      0.878595      2.526487
  H      -6.245690     -5.212483      6.032354
  H     -10.022130     -3.120179      5.907623
  H      -9.833158     -3.016644      3.414937
  H      -1.799930     -3.212329      5.918571
  H      -2.071668     -3.466477     10.222859
  H      -3.280819     -5.633768      9.990491
  N      -4.355726     -3.026372      4.897359
  N      -4.612605     -1.972064      5.601900
  H      -5.435466     -2.015180      6.213306
  H      -3.810668     -1.399886      5.906759
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596072571500
  N      -2.708812     -3.763021      2.600753
  C      -2.305759     -4.629713      1.487273
  C      -2.224927     -6.055173      2.002098
  N      -3.421352     -6.334946      2.843710
  C      -4.599958     -6.696616      2.009644
  C      -5.856221     -6.494220      2.826757
  N      -5.741259     -5.195252      3.498750
  Mo     -3.963986     -4.465320      3.943145
  N      -3.006552     -5.435513      5.367105
  C      -2.356715     -6.702748      5.011336
  C      -3.142530     -7.354296      3.894127
  H      -2.298644     -7.385633      5.870625
  H      -1.315514     -6.495065      4.704157
  H      -4.104713     -7.696520      4.293876
  H      -2.609399     -8.218113      3.464937
  H      -6.735181     -6.524515      2.168674
  H      -5.991249     -7.287757      3.582874
  H      -4.617545     -6.012880      1.149752
  H      -4.507835     -7.729472      1.635479
  H      -1.325019     -4.321176      1.093463
  H      -3.029650     -4.529812      0.659824
  H      -1.336817     -6.153964      2.639527
  H      -2.149357     -6.791608      1.186005
  C      -2.147457     -2.473084      2.678371
  C      -0.774793     -2.364276      2.935072
  C      -0.153573     -1.117488      3.048472
  C       1.309134     -0.997056      3.285225
  O       1.917616      0.054557      3.294107
  C       2.079570     -2.294304      3.623389
  O       1.816851     -3.004394      4.551546
  Cl      3.456317     -2.573067      2.542856
  C      -0.908245      0.057080      2.905286
  C      -2.264717     -0.032692      2.640675
  C      -2.903269     -1.281722      2.513843
  C      -4.339500     -1.331494      2.172733
  O      -5.072847     -2.278050      2.096758
  F      -4.839041     -0.087128      1.894825
  C      -6.914587     -4.659667      4.076136
  C      -7.046367     -4.724682      5.469736
  C      -8.132268     -4.143294      6.129001
  C      -8.203969     -4.117719      7.608614
  O      -9.189463     -3.830536      8.258208
  C      -6.867502     -4.316869      8.364984
  O      -5.880611     -3.667554      8.153245
  Cl     -6.967221     -5.510762      9.663720
  C      -9.161878     -3.543839      5.387197
  C      -9.053790     -3.487448      4.008586
  C      -7.940337     -4.022319      3.330868
  C      -7.938738     -3.780560      1.864745
  O      -8.707840     -3.096068      1.257113
  F      -6.941420     -4.432715      1.187241
  C      -2.803794     -4.941175      6.665509
  C      -2.141172     -3.718269      6.822390
  C      -1.893278     -3.178587      8.087736
  C      -1.169841     -1.891827      8.244240
  O      -0.785432     -1.435400      9.303720
  C      -0.990135     -1.023568      6.973113
  O      -1.896549     -0.701128      6.249297
  Cl      0.654731     -0.444384      6.746358
  C      -2.276896     -3.884052      9.240600
  C      -2.934227     -5.096770      9.106475
  C      -3.222396     -5.631315      7.836603
  C      -4.077844     -6.831526      7.740833
  O      -4.753740     -7.197103      6.818529
  F      -4.084468     -7.553049      8.904298
  H      -0.204590     -3.284140      3.067735
  H      -0.416317      1.023946      3.004439
  H      -2.853380      0.874939      2.522193
  H      -6.250120     -5.218769      6.026259
  H     -10.014227     -3.105334      5.904733
  H      -9.822014     -2.994684      3.413785
  H      -1.803281     -3.209569      5.918909
  H      -2.064330     -3.464203     10.223104
  H      -3.270455     -5.633482      9.992548
  N      -4.355804     -3.030267      4.897278
  N      -4.614106     -1.979679      5.608315
  H      -5.432395     -2.031140      6.224561
  H      -3.814745     -1.403707      5.910373
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596096850582
  N      -2.711499     -3.767541      2.596575
  C      -2.308635     -4.634819      1.483174
  C      -2.227268     -6.059964      1.999681
  N      -3.422330     -6.338885      2.844152
  C      -4.602018     -6.703486      2.012216
  C      -5.857441     -6.498781      2.830146
  N      -5.741300     -5.197360      3.497735
  Mo     -3.964057     -4.468201      3.941132
  N      -3.003130     -5.435006      5.365540
  C      -2.353060     -6.702352      5.010360
  C      -3.140621     -7.356559      3.895847
  H      -2.292436     -7.383310      5.870858
  H      -1.312915     -6.494031      4.700116
  H      -4.101891     -7.699288      4.297591
  H      -2.607207     -8.220331      3.466701
  H      -6.737736     -6.531329      2.173773
  H      -5.990366     -7.289717      3.589666
  H      -4.620034     -6.022817      1.150014
  H      -4.509879     -7.737577      1.641697
  H      -1.328150     -4.325830      1.088891
  H      -3.033084     -4.535875      0.656072
  H      -1.337832     -6.158467      2.635365
  H      -2.153846     -6.797523      1.184349
  C      -2.152661     -2.476141      2.673194
  C      -0.780431     -2.364912      2.931558
  C      -0.162052     -1.116879      3.047600
  C       1.299404     -0.994124      3.291014
  O       1.906575      0.058448      3.303501
  C       2.067778     -2.290495      3.638299
  O       1.798851     -2.998582      4.566216
  Cl      3.452418     -2.572397      2.566962
  C      -0.918674      0.056217      2.903822
  C      -2.274930     -0.036152      2.637133
  C      -2.911155     -1.286380      2.509176
  C      -4.347298     -1.338405      2.167946
  O      -5.079481     -2.285392      2.092847
  F      -4.848258     -0.094748      1.891220
  C      -6.913530     -4.658158      4.073630
  C      -7.047137     -4.725363      5.466860
  C      -8.130431     -4.138627      6.126002
  C      -8.200081     -4.112850      7.605632
  O      -9.183155     -3.822488      8.257883
  C      -6.862531     -4.318853      8.358630
  O      -5.875437     -3.665935      8.152244
  Cl     -6.960058     -5.527623      9.643868
  C      -9.156604     -3.532571      5.384093
  C      -9.045631     -3.473024      4.005765
  C      -7.934069     -4.013063      3.328597
  C      -7.923042     -3.764305      1.864465
  O      -8.668793     -3.055335      1.258833
  F      -6.945889     -4.446319      1.186364
  C      -2.799977     -4.940991      6.664027
  C      -2.138592     -3.716891      6.820708
  C      -1.887726     -3.177991      8.086384
  C      -1.160434     -1.892543      8.243736
  O      -0.769970     -1.442227      9.303555
  C      -0.985812     -1.017483      6.977322
  O      -1.894220     -0.699485      6.251634
  Cl      0.654514     -0.427422      6.757207
  C      -2.268991     -3.884975      9.239495
  C      -2.928083     -5.097336      9.105269
  C      -3.218364     -5.631046      7.835362
  C      -4.076626     -6.828486      7.739529
  O      -4.744561     -7.199307      6.813310
  F      -4.097089     -7.539393      8.907789
  H      -0.208360     -3.283595      3.064635
  H      -0.429041      1.024136      3.005136
  H      -2.865109      0.870496      2.518963
  H      -6.252248     -5.222613      6.023363
  H     -10.007356     -3.090093      5.901378
  H      -9.809713     -2.973743      3.411134
  H      -1.801682     -3.207026      5.917451
  H      -2.053415     -3.466603     10.222200
  H      -3.263466     -5.634559      9.991765
  N      -4.356272     -3.031553      4.896666
  N      -4.623414     -1.990284      5.616758
  H      -5.438813     -2.056531      6.233985
  H      -3.831889     -1.403673      5.916607
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596134032374
  N      -2.711025     -3.767409      2.598360
  C      -2.308362     -4.634748      1.485022
  C      -2.227303     -6.059929      2.001162
  N      -3.422601     -6.339623      2.845331
  C      -4.601893     -6.704498      2.013227
  C      -5.857295     -6.500692      2.831391
  N      -5.740660     -5.199376      3.498917
  Mo     -3.963417     -4.469362      3.943129
  N      -3.002061     -5.436380      5.367523
  C      -2.352903     -6.703954      5.011439
  C      -3.140636     -7.357435      3.896793
  H      -2.293203     -7.385803      5.871311
  H      -1.312546     -6.496026      4.701861
  H      -4.101852     -7.699893      4.298727
  H      -2.607432     -8.221157      3.467429
  H      -6.737735     -6.532887      2.175212
  H      -5.990113     -7.291891      3.590680
  H      -4.620743     -6.022555      1.152061
  H      -4.508843     -7.737905      1.641461
  H      -1.327515     -4.326252      1.091397
  H      -3.032445     -4.535365      0.657757
  H      -1.338076     -6.158627      2.637007
  H      -2.153840     -6.797015      1.185452
  C      -2.153794     -2.475488      2.673941
  C      -0.781472     -2.362398      2.930607
  C      -0.164421     -1.113635      3.045234
  C       1.297532     -0.988643      3.285233
  O       1.902679      0.064831      3.293472
  C       2.069203     -2.283660      3.634918
  O       1.799916     -2.991573      4.563109
  Cl      3.458919     -2.561736      2.569677
  C      -0.922609      0.058499      2.901328
  C      -2.278821     -0.035578      2.635931
  C      -2.913843     -1.286676      2.509549
  C      -4.349799     -1.340617      2.168152
  O      -5.081254     -2.288593      2.094166
  F      -4.852362     -0.098150      1.888306
  C      -6.912723     -4.658324      4.074033
  C      -7.048798     -4.725254      5.466896
  C      -8.131511     -4.135022      6.124072
  C      -8.202511     -4.106537      7.603841
  O      -9.186151     -3.814782      8.254891
  C      -6.866718     -4.316458      8.358276
  O      -5.878514     -3.665404      8.153232
  Cl     -6.967093     -5.527751      9.640343
  C      -9.155628     -3.526946      5.380628
  C      -9.042580     -3.467790      4.002434
  C      -7.930549     -4.010337      3.327485
  C      -7.916097     -3.760273      1.863459
  O      -8.657479     -3.046378      1.257035
  F      -6.943390     -4.449320      1.185348
  C      -2.799562     -4.942946      6.666171
  C      -2.136194     -3.720932      6.822606
  C      -1.884467     -3.182116      8.087881
  C      -1.156487     -1.897608      8.244693
  O      -0.761871     -1.449457      9.303199
  C      -0.984118     -1.023496      6.974989
  O      -1.892418     -0.710687      6.248581
  Cl      0.653592     -0.426725      6.753345
  C      -2.266005     -3.887939      9.241167
  C      -2.926823     -5.098624      9.107414
  C      -3.218218     -5.632189      7.837499
  C      -4.075988     -6.829806      7.741539
  O      -4.743035     -7.201593      6.815011
  F      -4.097434     -7.542586      8.910217
  H      -0.208316     -3.280267      3.062830
  H      -0.434183      1.027085      3.001043
  H      -2.870048      0.870291      2.517187
  H      -6.256148     -5.224565      6.025000
  H     -10.006262     -3.082497      5.896905
  H      -9.804946     -2.966829      3.406413
  H      -1.799662     -3.212418      5.919213
  H      -2.049610     -3.469774     10.223771
  H      -3.262191     -5.635164      9.994079
  N      -4.358346     -3.035283      4.900537
  N      -4.627748     -1.995743      5.621795
  H      -5.443592     -2.063413      6.239055
  H      -3.837297     -1.406665      5.919988
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596184543851
  N      -2.710700     -3.767987      2.601009
  C      -2.309278     -4.635786      1.487741
  C      -2.228564     -6.060860      2.003267
  N      -3.424276     -6.341994      2.846717
  C      -4.602967     -6.706397      2.014018
  C      -5.858287     -6.504049      2.832782
  N      -5.739543     -5.203479      3.500039
  Mo     -3.961758     -4.472876      3.947245
  N      -2.999267     -5.440946      5.370761
  C      -2.352523     -6.708986      5.011644
  C      -3.142343     -7.360195      3.897433
  H      -2.293936     -7.393395      5.869950
  H      -1.311623     -6.502085      4.702444
  H      -4.103580     -7.700815      4.300815
  H      -2.610997     -8.224603      3.467289
  H      -6.738930     -6.534294      2.176858
  H      -5.992055     -7.295811      3.591246
  H      -4.623528     -6.020974      1.155598
  H      -4.508419     -7.738206      1.638586
  H      -1.327758     -4.328599      1.094658
  H      -3.033229     -4.535638      0.660546
  H      -1.339796     -6.159691      2.639517
  H      -2.154927     -6.797010      1.186816
  C      -2.156497     -2.475343      2.673533
  C      -0.784271     -2.358634      2.930210
  C      -0.169784     -1.108621      3.042359
  C       1.291974     -0.979340      3.280774
  O       1.894558      0.075685      3.285622
  C       2.067272     -2.270914      3.632896
  O       1.799334     -2.976735      4.562643
  Cl      3.462257     -2.544826      2.572955
  C      -0.930554      0.061718      2.895373
  C      -2.286323     -0.035615      2.629235
  C      -2.919130     -1.288451      2.505520
  C      -4.353853     -1.346617      2.161686
  O      -5.083310     -2.296668      2.090807
  F      -4.858777     -0.106678      1.876812
  C      -6.910500     -4.659215      4.075162
  C      -7.050575     -4.726508      5.467277
  C      -8.131729     -4.129543      6.121245
  C      -8.205865     -4.097434      7.601334
  O      -9.188812     -3.798215      8.249952
  C      -6.872797     -4.313548      8.357689
  O      -5.883051     -3.663941      8.154718
  Cl     -6.976177     -5.526335      9.635219
  C      -9.149885     -3.514621      5.375703
  C      -9.033157     -3.454892      3.997683
  C      -7.922833     -4.004634      3.326210
  C      -7.903322     -3.752795      1.861600
  O      -8.629646     -3.022087      1.255410
  F      -6.944674     -4.460438      1.181459
  C      -2.797146     -4.948604      6.669221
  C      -2.133260     -3.726638      6.824864
  C      -1.880477     -3.187215      8.089281
  C      -1.152653     -1.903471      8.246235
  O      -0.756344     -1.456533      9.304575
  C      -0.986451     -1.028009      6.976661
  O      -1.895945     -0.719781      6.252505
  Cl      0.649562     -0.422657      6.753284
  C      -2.261077     -3.891981      9.242934
  C      -2.921968     -5.102384      9.110352
  C      -3.214685     -5.637358      7.840616
  C      -4.070646     -6.835766      7.744808
  O      -4.736084     -7.209519      6.818002
  F      -4.093297     -7.549723      8.914195
  H      -0.209367     -3.275130      3.064575
  H      -0.444296      1.031694      2.992883
  H      -2.879319      0.868740      2.507574
  H      -6.263065     -5.230888      6.028149
  H      -9.998414     -3.065122      5.890884
  H      -9.790747     -2.948535      3.399674
  H      -1.800035     -3.219183      5.920673
  H      -2.044308     -3.472832     10.225419
  H      -3.256289     -5.637934      9.997319
  N      -4.359557     -3.042962      4.909590
  N      -4.630700     -2.004461      5.631177
  H      -5.443992     -2.075123      6.251160
  H      -3.840771     -1.413427      5.925699
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596221015950
  N      -2.711377     -3.770498      2.604111
  C      -2.310497     -4.638540      1.490916
  C      -2.230418     -6.063776      2.005833
  N      -3.426566     -6.345731      2.848569
  C      -4.604428     -6.710668      2.015420
  C      -5.859899     -6.508652      2.834167
  N      -5.739765     -5.207473      3.499467
  Mo     -3.961713     -4.477213      3.950817
  N      -2.998298     -5.445746      5.373865
  C      -2.354064     -6.714502      5.013265
  C      -3.145150     -7.363934      3.899232
  H      -2.297251     -7.400337      5.870391
  H      -1.312709     -6.509011      4.704988
  H      -4.106601     -7.702747      4.303536
  H      -2.615312     -8.229298      3.469108
  H      -6.740673     -6.538606      2.178167
  H      -5.994258     -7.300015      3.593206
  H      -4.625962     -6.023845      1.158198
  H      -4.508480     -7.741712      1.638649
  H      -1.328214     -4.332387      1.098790
  H      -3.033887     -4.537499      0.663341
  H      -1.342005     -6.163040      2.642456
  H      -2.156691     -6.799225      1.188752
  C      -2.160839     -2.476493      2.673243
  C      -0.789235     -2.355011      2.931828
  C      -0.178527     -1.102986      3.041482
  C       1.282711     -0.968105      3.280637
  O       1.881224      0.088962      3.283023
  C       2.063775     -2.255341      3.636856
  O       1.797515     -2.960251      4.567748
  Cl      3.464957     -2.522940      2.583567
  C      -0.942593      0.064816      2.889910
  C      -2.297399     -0.037157      2.620825
  C      -2.926553     -1.292380      2.499378
  C      -4.359666     -1.356305      2.149622
  O      -5.086572     -2.308872      2.081273
  F      -4.866570     -0.119584      1.854483
  C      -6.909513     -4.659462      4.073799
  C      -7.053415     -4.728662      5.465155
  C      -8.131980     -4.125130      6.117620
  C      -8.207094     -4.091709      7.597944
  O      -9.188970     -3.787651      8.246268
  C      -6.875070     -4.314498      8.353758
  O      -5.884134     -3.665880      8.151531
  Cl     -6.979136     -5.533441      9.624814
  C      -9.144104     -3.501667      5.371300
  C      -9.022956     -3.438464      3.993576
  C      -7.914475     -3.994691      3.324128
  C      -7.884982     -3.733594      1.861447
  O      -8.590603     -2.979859      1.258539
  F      -6.947701     -4.465967      1.177221
  C      -2.794966     -4.953887      6.671693
  C      -2.130318     -3.731896      6.825605
  C      -1.875057     -3.191809      8.088947
  C      -1.147249     -1.907921      8.245845
  O      -0.748360     -1.463265      9.303979
  C      -0.984458     -1.030213      6.976135
  O      -1.893804     -0.728757      6.248848
  Cl      0.647730     -0.412086      6.759083
  C      -2.252605     -3.896962      9.243474
  C      -2.914267     -5.106969      9.112793
  C      -3.210822     -5.641961      7.843895
  C      -4.067204     -6.839745      7.749910
  O      -4.729641     -7.216810      6.822377
  F      -4.095411     -7.549254      8.922523
  H      -0.212054     -3.269528      3.069481
  H      -0.459393      1.036645      2.985361
  H      -2.892682      0.865091      2.494524
  H      -6.270848     -5.239159      6.027339
  H      -9.990190     -3.047127      5.886233
  H      -9.774123     -2.923667      3.395067
  H      -1.800574     -3.225141      5.920235
  H      -2.032976     -3.478081     10.225293
  H      -3.246233     -5.642512     10.000564
  N      -4.361205     -3.050079      4.916395
  N      -4.632462     -2.013989      5.641303
  H      -5.442111     -2.088542      6.266510
  H      -3.842338     -1.420322      5.930742
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596252840012
  N      -2.712035     -3.773766      2.607564
  C      -2.312229     -4.641543      1.493894
  C      -2.232745     -6.067156      2.007719
  N      -3.429077     -6.349747      2.849856
  C      -4.606382     -6.714295      2.016167
  C      -5.861997     -6.511960      2.834666
  N      -5.740079     -5.210998      3.498819
  Mo     -3.961446     -4.481991      3.954380
  N      -2.997372     -5.451771      5.376072
  C      -2.355253     -6.720991      5.013870
  C      -3.148308     -7.368297      3.900098
  H      -2.299583     -7.408303      5.869935
  H      -1.313488     -6.516774      4.705855
  H      -4.109881     -7.705188      4.305654
  H      -2.620501     -8.234787      3.469690
  H      -6.742554     -6.540531      2.178343
  H      -5.997928     -7.303214      3.593420
  H      -4.628309     -6.026413      1.159855
  H      -4.509919     -7.744875      1.638252
  H      -1.329392     -4.336348      1.102145
  H      -3.035409     -4.539224      0.666212
  H      -1.344491     -6.167158      2.644441
  H      -2.158959     -6.801689      1.189784
  C      -2.165276     -2.478221      2.673241
  C      -0.794763     -2.351495      2.935568
  C      -0.188526     -1.097180      3.042114
  C       1.271482     -0.956122      3.284520
  O       1.865842      0.103569      3.285448
  C       2.057630     -2.238279      3.645835
  O       1.792147     -2.942272      4.577371
  Cl      3.465596     -2.499807      2.599328
  C      -0.956045      0.067607      2.883891
  C      -2.309399     -0.039611      2.610113
  C      -2.933895     -1.297298      2.491574
  C      -4.364753     -1.367738      2.134338
  O      -5.088501     -2.323162      2.068321
  F      -4.872887     -0.134838      1.824989
  C      -6.908410     -4.659101      4.072422
  C      -7.055498     -4.730205      5.463074
  C      -8.130711     -4.119526      6.114553
  C      -8.205915     -4.085695      7.594950
  O      -9.184962     -3.773337      8.243431
  C      -6.873753     -4.314074      8.349177
  O      -5.881751     -3.667014      8.145532
  Cl     -6.977168     -5.535400      9.616734
  C      -9.136387     -3.486239      5.367649
  C      -9.011560     -3.419792      3.990182
  C      -7.906235     -3.983867      3.322156
  C      -7.870080     -3.717909      1.860173
  O      -8.549658     -2.937494      1.261363
  F      -6.959278     -4.479453      1.172102
  C      -2.792026     -4.960008      6.673459
  C      -2.127130     -3.737298      6.825925
  C      -1.869240     -3.197256      8.088585
  C      -1.142243     -1.912439      8.245416
  O      -0.741390     -1.469285      9.303636
  C      -0.984808     -1.031301      6.977601
  O      -1.895708     -0.736288      6.249031
  Cl      0.643385     -0.399470      6.765935
  C      -2.243866     -3.903285      9.243970
  C      -2.906175     -5.112918      9.114851
  C      -3.206013     -5.648033      7.846668
  C      -4.063052     -6.845418      7.754677
  O      -4.721265     -7.227286      6.826059
  F      -4.098175     -7.547283      8.931096
  H      -0.215150     -3.263823      3.078662
  H      -0.476253      1.041282      2.977055
  H      -2.907235      0.860133      2.477666
  H      -6.277778     -5.247630      6.026267
  H      -9.979798     -3.026307      5.882413
  H      -9.757301     -2.896823      3.391292
  H      -1.801082     -3.230039      5.919047
  H      -2.021388     -3.485036     10.225243
  H      -3.235797     -5.648939     10.003439
  N      -4.361264     -3.056037      4.922772
  N      -4.631672     -2.023365      5.652400
  H      -5.435649     -2.103277      6.284461
  H      -3.841618     -1.426320      5.935906
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596276321350
  N      -2.712951     -3.776280      2.610551
  C      -2.314362     -4.643200      1.495920
  C      -2.233865     -6.069097      2.008878
  N      -3.429764     -6.352447      2.850953
  C      -4.607021     -6.716561      2.017169
  C      -5.862751     -6.513489      2.835278
  N      -5.740639     -5.211867      3.497791
  Mo     -3.961570     -4.485316      3.956984
  N      -2.998115     -5.456701      5.377465
  C      -2.355286     -6.725172      5.014344
  C      -3.149170     -7.371460      3.900541
  H      -2.298883     -7.413339      5.869833
  H      -1.313568     -6.520351      4.705959
  H      -4.110673     -7.707655      4.306811
  H      -2.622458     -8.238465      3.469835
  H      -6.743056     -6.542441      2.178477
  H      -5.999486     -7.304289      3.594521
  H      -4.628788     -6.029018      1.160594
  H      -4.510920     -7.747321      1.639470
  H      -1.331953     -4.337740      1.103098
  H      -3.038410     -4.540518      0.668909
  H      -1.345315     -6.168820      2.645333
  H      -2.159485     -6.803123      1.190485
  C      -2.168131     -2.479802      2.674240
  C      -0.798619     -2.349894      2.940380
  C      -0.194913     -1.094029      3.043929
  C       1.264401     -0.949251      3.287915
  O       1.855858      0.112203      3.288966
  C       2.055345     -2.228090      3.648617
  O       1.794157     -2.932678      4.580891
  Cl      3.462743     -2.484544      2.600310
  C      -0.964245      0.068914      2.880642
  C      -2.316474     -0.041576      2.602774
  C      -2.937821     -1.300942      2.485471
  C      -4.366868     -1.376018      2.121528
  O      -5.087928     -2.333347      2.056645
  F      -4.875122     -0.145974      1.803178
  C      -6.908463     -4.658683      4.070977
  C      -7.057446     -4.732585      5.461215
  C      -8.130365     -4.118671      6.113349
  C      -8.204543     -4.086301      7.593487
  O      -9.182478     -3.772642      8.243398
  C      -6.871232     -4.316510      8.345490
  O      -5.879360     -3.668870      8.140281
  Cl     -6.972872     -5.537235      9.613716
  C      -9.131505     -3.477955      5.367159
  C      -9.004094     -3.407598      3.990101
  C      -7.901337     -3.975728      3.321679
  C      -7.859844     -3.704057      1.861328
  O      -8.524871     -2.908263      1.266591
  F      -6.966825     -4.482518      1.169864
  C      -2.791320     -4.964278      6.674500
  C      -2.126676     -3.740650      6.826310
  C      -1.868930     -3.199745      8.088644
  C      -1.143372     -1.913704      8.245103
  O      -0.745067     -1.469171      9.303835
  C      -0.985375     -1.031452      6.978088
  O      -1.896123     -0.737895      6.247474
  Cl      0.641032     -0.394412      6.771707
  C      -2.243209     -3.905676      9.244486
  C      -2.904285     -5.116441      9.115991
  C      -3.204697     -5.652147      7.848297
  C      -4.062606     -6.849015      7.757722
  O      -4.720932     -7.231193      6.829435
  F      -4.098186     -7.548627      8.935359
  H      -0.217878     -3.260805      3.088301
  H      -0.486145      1.043680      2.972313
  H      -2.915670      0.856568      2.465528
  H      -6.282913     -5.255007      6.023881
  H      -9.972232     -3.014277      5.882325
  H      -9.744740     -2.877362      3.392335
  H      -1.801182     -3.233775      5.918671
  H      -2.020885     -3.486586     10.225453
  H      -3.233581     -5.652158     10.004871
  N      -4.359897     -3.059505      4.926120
  N      -4.626030     -2.026218      5.657242
  H      -5.423899     -2.107558      6.296854
  H      -3.833605     -1.430001      5.936207
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596296451315
  N      -2.712437     -3.777027      2.612708
  C      -2.314349     -4.642795      1.496978
  C      -2.233569     -6.069143      2.008995
  N      -3.429365     -6.352789      2.850849
  C      -4.606821     -6.715783      2.016728
  C      -5.862685     -6.512812      2.834675
  N      -5.741134     -5.211463      3.497912
  Mo     -3.961685     -4.486064      3.957636
  N      -2.999508     -5.459243      5.377036
  C      -2.355964     -6.727213      5.014554
  C      -3.149475     -7.372770      3.899754
  H      -2.299993     -7.415070      5.870045
  H      -1.314284     -6.522477      4.706753
  H      -4.111260     -7.708988      4.305448
  H      -2.623082     -8.239884      3.468782
  H      -6.742753     -6.541978      2.177453
  H      -5.999523     -7.304189      3.593414
  H      -4.627911     -6.028589      1.159867
  H      -4.511529     -7.746740      1.639174
  H      -1.332372     -4.336845      1.103525
  H      -3.038843     -4.539560      0.670393
  H      -1.344897     -6.169032      2.645301
  H      -2.158630     -6.802740      1.190208
  C      -2.168237     -2.480012      2.676236
  C      -0.799428     -2.348781      2.944906
  C      -0.196839     -1.092089      3.046701
  C       1.262420     -0.945840      3.289690
  O       1.852876      0.116518      3.287471
  C       2.054909     -2.222875      3.651839
  O       1.793339     -2.928318      4.583263
  Cl      3.464074     -2.476721      2.605112
  C      -0.966858      0.069986      2.880783
  C      -2.318533     -0.041986      2.600589
  C      -2.938046     -1.302143      2.483608
  C      -4.365916     -1.379841      2.115044
  O      -5.085228     -2.338450      2.050413
  F      -4.873590     -0.151734      1.789129
  C      -6.909136     -4.658192      4.070702
  C      -7.058073     -4.733165      5.460994
  C      -8.129854     -4.118298      6.114090
  C      -8.202745     -4.087066      7.593921
  O      -9.179948     -3.773581      8.244872
  C      -6.867623     -4.314575      8.344678
  O      -5.875798     -3.668976      8.134445
  Cl     -6.968113     -5.528437      9.620037
  C      -9.130367     -3.475197      5.368426
  C      -9.003407     -3.404307      3.991440
  C      -7.901678     -3.973530      3.322048
  C      -7.862307     -3.704446      1.861156
  O      -8.525218     -2.906779      1.266974
  F      -6.972960     -4.487068      1.170201
  C      -2.791357     -4.965659      6.673940
  C      -2.124764     -3.743221      6.825748
  C      -1.867567     -3.202395      8.088394
  C      -1.141621     -1.916266      8.244744
  O      -0.743152     -1.471647      9.303377
  C      -0.984231     -1.032961      6.978188
  O      -1.895720     -0.740243      6.247519
  Cl      0.640586     -0.392574      6.771641
  C      -2.244164     -3.907514      9.244252
  C      -2.906624     -5.117346      9.115555
  C      -3.206266     -5.652764      7.847847
  C      -4.065548     -6.849254      7.757198
  O      -4.725214     -7.229950      6.829253
  F      -4.100122     -7.548814      8.934244
  H      -0.218172     -3.258936      3.095385
  H      -0.489281      1.045096      2.971681
  H      -2.918322      0.855403      2.460888
  H      -6.284024     -5.257699      6.022877
  H      -9.970829     -3.010744      5.883728
  H      -9.744467     -2.873133      3.394243
  H      -1.797145     -3.237005      5.918041
  H      -2.022420     -3.488465     10.225190
  H      -3.237459     -5.652690     10.004418
  N      -4.358244     -3.059442      4.926541
  N      -4.622523     -2.027048      5.659399
  H      -5.417076     -2.110035      6.302791
  H      -3.829664     -1.430317      5.936330
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596317547468
  N      -2.713101     -3.777500      2.614226
  C      -2.315922     -4.642030      1.497116
  C      -2.232485     -6.068459      2.008834
  N      -3.426917     -6.353622      2.852056
  C      -4.605434     -6.716874      2.019052
  C      -5.860785     -6.513971      2.837780
  N      -5.740622     -5.211654      3.499850
  Mo     -3.961040     -4.487418      3.958782
  N      -2.999284     -5.461761      5.377012
  C      -2.352178     -6.727844      5.014809
  C      -3.144949     -7.374421      3.899716
  H      -2.293749     -7.415093      5.870815
  H      -1.311249     -6.520783      4.705892
  H      -4.106110     -7.712626      4.305284
  H      -2.617572     -8.240299      3.467579
  H      -6.741278     -6.545272      2.181393
  H      -5.995755     -7.304779      3.597391
  H      -4.626792     -6.030856      1.161259
  H      -4.510929     -7.748360      1.642576
  H      -1.335471     -4.334258      1.101508
  H      -3.042323     -4.539666      0.672153
  H      -1.342903     -6.166918      2.644097
  H      -2.156916     -6.802054      1.190105
  C      -2.169340     -2.479957      2.678558
  C      -0.800865     -2.347937      2.947466
  C      -0.198926     -1.090593      3.047349
  C       1.261036     -0.943163      3.284833
  O       1.850695      0.119940      3.277042
  C       2.055682     -2.219581      3.645153
  O       1.794901     -2.927430      4.575144
  Cl      3.464007     -2.470125      2.596960
  C      -0.969742      0.070766      2.881201
  C      -2.321449     -0.042129      2.601552
  C      -2.939489     -1.302689      2.484793
  C      -4.366740     -1.381879      2.114136
  O      -5.084170     -2.341604      2.048243
  F      -4.874468     -0.154764      1.785784
  C      -6.909334     -4.657863      4.070799
  C      -7.060884     -4.735108      5.460816
  C      -8.131079     -4.117219      6.113547
  C      -8.203616     -4.086327      7.592845
  O      -9.180387     -3.773538      8.244853
  C      -6.867839     -4.312894      8.343313
  O      -5.876582     -3.666257      8.133963
  Cl     -6.968584     -5.524308      9.620947
  C      -9.128358     -3.469212      5.367379
  C      -8.999591     -3.397548      3.990822
  C      -7.899132     -3.969657      3.321817
  C      -7.858526     -3.702332      1.860796
  O      -8.517821     -2.902125      1.266270
  F      -6.973794     -4.490695      1.170801
  C      -2.791292     -4.966908      6.674085
  C      -2.122559     -3.746100      6.826563
  C      -1.867975     -3.204928      8.089832
  C      -1.140724     -1.919581      8.246027
  O      -0.742320     -1.474384      9.304294
  C      -0.983439     -1.036265      6.979176
  O      -1.896490     -0.740931      6.251603
  Cl      0.641188     -0.397788      6.767467
  C      -2.249979     -3.907759      9.245219
  C      -2.913870     -5.116758      9.115578
  C      -3.209730     -5.652692      7.847423
  C      -4.069978     -6.848803      7.755130
  O      -4.733458     -7.225379      6.828152
  F      -4.098793     -7.553937      8.928812
  H      -0.218941     -3.257464      3.098485
  H      -0.492310      1.045894      2.970867
  H      -2.921878      0.854757      2.461507
  H      -6.288985     -5.263029      6.022764
  H      -9.967740     -3.001634      5.881597
  H      -9.738472     -2.863340      3.393496
  H      -1.790822     -3.240829      5.919491
  H      -2.031421     -3.487627     10.226466
  H      -3.248715     -5.650541     10.003935
  N      -4.357500     -3.061336      4.928509
  N      -4.622915     -2.031149      5.664273
  H      -5.411300     -2.121283      6.313937
  H      -3.831169     -1.432182      5.939217
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596333761949
  N      -2.712201     -3.777708      2.615031
  C      -2.315222     -4.641592      1.497217
  C      -2.231660     -6.068094      2.008680
  N      -3.425886     -6.353544      2.852280
  C      -4.604905     -6.716671      2.019587
  C      -5.859913     -6.514246      2.838939
  N      -5.740587     -5.211442      3.500654
  Mo     -3.960862     -4.487483      3.958901
  N      -2.999522     -5.462614      5.376896
  C      -2.351270     -6.728052      5.014894
  C      -3.143128     -7.375040      3.899263
  H      -2.292444     -7.414859      5.871171
  H      -1.310587     -6.520308      4.706007
  H      -4.104200     -7.714458      4.304120
  H      -2.614864     -8.239977      3.466351
  H      -6.740906     -6.546781      2.183358
  H      -5.993205     -7.304756      3.599144
  H      -4.626322     -6.030471      1.161932
  H      -4.510589     -7.748094      1.642951
  H      -1.335058     -4.333246      1.101524
  H      -3.042066     -4.539162      0.672735
  H      -1.341984     -6.166484      2.643761
  H      -2.156271     -6.801710      1.189987
  C      -2.169424     -2.479622      2.679335
  C      -0.801304     -2.346671      2.948845
  C      -0.200032     -1.088783      3.048281
  C       1.260479     -0.940337      3.282330
  O       1.849848      0.122909      3.269562
  C       2.055428     -2.216323      3.643692
  O       1.793188     -2.924787      4.572816
  Cl      3.464989     -2.466000      2.597266
  C      -0.971688      0.072039      2.881977
  C      -2.323379     -0.041854      2.601876
  C      -2.940414     -1.303117      2.484376
  C      -4.366891     -1.384343      2.111084
  O      -5.082778     -2.345238      2.045656
  F      -4.875214     -0.158602      1.780606
  C      -6.909859     -4.657986      4.071141
  C      -7.062698     -4.736817      5.460949
  C      -8.131744     -4.116761      6.113569
  C      -8.203961     -4.085230      7.592803
  O      -9.180785     -3.774512      8.245464
  C      -6.867063     -4.308208      8.342866
  O      -5.875854     -3.662861      8.130135
  Cl     -6.967043     -5.514445      9.626021
  C      -9.127669     -3.466389      5.367356
  C      -8.998849     -3.395179      3.990825
  C      -7.899041     -3.968917      3.322042
  C      -7.858975     -3.703699      1.860546
  O      -8.519225     -2.905126      1.264626
  F      -6.973464     -4.492600      1.171549
  C      -2.791547     -4.967444      6.673995
  C      -2.120488     -3.748263      6.826651
  C      -1.866987     -3.207097      8.090179
  C      -1.137560     -1.923405      8.247367
  O      -0.738357     -1.479531      9.305691
  C      -0.980373     -1.039232      6.980672
  O      -1.893185     -0.743439      6.253525
  Cl      0.643780     -0.399887      6.767916
  C      -2.252373     -3.908482      9.245112
  C      -2.918270     -5.116440      9.115142
  C      -3.212560     -5.652137      7.846718
  C      -4.073745     -6.847591      7.752996
  O      -4.741103     -7.219797      6.827122
  F      -4.098047     -7.558323      8.923735
  H      -0.218804     -3.255614      3.100166
  H      -0.494734      1.047611      2.971465
  H      -2.924245      0.854676      2.461449
  H      -6.291932     -5.266584      6.022867
  H      -9.966235     -2.996807      5.881205
  H      -9.737168     -2.860134      3.393353
  H      -1.786299     -3.243791      5.920386
  H      -2.035271     -3.488001     10.226516
  H      -3.255663     -5.649082     10.003132
  N      -4.357205     -3.062623      4.929955
  N      -4.623799     -2.033928      5.667565
  H      -5.407693     -2.129868      6.322117
  H      -3.832811     -1.433259      5.940401
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596365629316
  N      -2.710950     -3.778788      2.616113
  C      -2.314370     -4.641879      1.497353
  C      -2.230453     -6.068268      2.008760
  N      -3.423882     -6.354459      2.853819
  C      -4.604083     -6.718626      2.022699
  C      -5.857714     -6.517051      2.844232
  N      -5.739928     -5.212163      3.502916
  Mo     -3.960164     -4.488530      3.959578
  N      -2.998331     -5.464177      5.377351
  C      -2.348238     -6.728434      5.015524
  C      -3.138193     -7.376925      3.899447
  H      -2.288327     -7.414218      5.872531
  H      -1.308078     -6.519365      4.706402
  H      -4.098661     -7.719695      4.303077
  H      -2.607325     -8.239254      3.464590
  H      -6.740571     -6.553233      2.191551
  H      -5.986128     -7.305631      3.607212
  H      -4.626710     -6.032073      1.165344
  H      -4.509502     -7.749889      1.645981
  H      -1.334621     -4.332438      1.101764
  H      -3.042164     -4.539616      0.673865
  H      -1.340421     -6.166373      2.643221
  H      -2.156153     -6.802173      1.190345
  C      -2.171335     -2.479168      2.679773
  C      -0.803870     -2.343296      2.949533
  C      -0.205066     -1.083979      3.048243
  C       1.256403     -0.931767      3.274893
  O       1.844201      0.132136      3.251333
  C       2.052827     -2.206896      3.637879
  O       1.788139     -2.917548      4.564809
  Cl      3.465121     -2.453539      2.595021
  C      -0.979664      0.074916      2.881790
  C      -2.331210     -0.042020      2.601458
  C      -2.945341     -1.304775      2.483346
  C      -4.369982     -1.390434      2.104999
  O      -5.082405     -2.354112      2.039308
  F      -4.880319     -0.167316      1.769601
  C      -6.910192     -4.658308      4.071514
  C      -7.068316     -4.741485      5.460309
  C      -8.134014     -4.113535      6.111232
  C      -8.206564     -4.079715      7.590425
  O      -9.183453     -3.772692      8.244295
  C      -6.868063     -4.297252      8.339757
  O      -5.877135     -3.652502      8.123724
  Cl     -6.966217     -5.496242      9.629685
  C      -9.123975     -3.454816      5.364115
  C      -8.992514     -3.383768      3.987783
  C      -7.894657     -3.964024      3.321156
  C      -7.851023     -3.700421      1.859350
  O      -8.504332     -2.897903      1.260810
  F      -6.972371     -4.499459      1.171400
  C      -2.791079     -4.969198      6.674601
  C      -2.115550     -3.753189      6.827624
  C      -1.864220     -3.212258      8.091706
  C      -1.130624     -1.931815      8.251576
  O      -0.729427     -1.490932      9.310105
  C      -0.974348     -1.046215      6.985311
  O      -1.887199     -0.749142      6.260266
  Cl      0.649949     -0.406611      6.770142
  C      -2.255922     -3.911282      9.245548
  C      -2.926168     -5.117007      9.114963
  C      -3.217239     -5.652052      7.845812
  C      -4.079317     -6.846660      7.748593
  O      -4.754881     -7.210459      6.825323
  F      -4.093198     -7.568967      8.912350
  H      -0.219376     -3.250717      3.100926
  H      -0.504914      1.051703      2.970281
  H      -2.933697      0.853320      2.460320
  H      -6.302242     -5.277276      6.023209
  H      -9.959769     -2.978371      5.876545
  H      -9.726644     -2.844049      3.389167
  H      -1.777600     -3.249408      5.923064
  H      -2.041525     -3.490489     10.227397
  H      -3.268319     -5.647798     10.002142
  N      -4.357682     -3.067516      4.935130
  N      -4.629300     -2.045068      5.680168
  H      -5.398053     -2.161703      6.349952
  H      -3.841106     -1.438392      5.946931
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596386784555
  N      -2.709526     -3.779831      2.615677
  C      -2.313239     -4.642732      1.496710
  C      -2.230319     -6.069078      2.008025
  N      -3.423449     -6.354938      2.853936
  C      -4.604360     -6.719718      2.023935
  C      -5.856943     -6.518315      2.846919
  N      -5.739663     -5.212388      3.503799
  Mo     -3.959808     -4.488708      3.958990
  N      -2.997406     -5.464168      5.376887
  C      -2.346864     -6.728128      5.015029
  C      -3.135848     -7.377623      3.899029
  H      -2.286575     -7.413567      5.872517
  H      -1.306664     -6.518689      4.705843
  H      -4.095731     -7.722814      4.302003
  H      -2.603021     -8.238169      3.463053
  H      -6.741060     -6.556208      2.196282
  H      -5.982594     -7.305514      3.611558
  H      -4.627909     -6.032686      1.166979
  H      -4.509620     -7.750825      1.646928
  H      -1.333081     -4.333452      1.101980
  H      -3.040975     -4.539964      0.673260
  H      -1.340184     -6.167911      2.642192
  H      -2.157543     -6.803165      1.189695
  C      -2.172203     -2.479314      2.678489
  C      -0.805092     -2.341551      2.948464
  C      -0.207981     -1.081424      3.048198
  C       1.253912     -0.926983      3.272331
  O       1.840803      0.137133      3.242926
  C       2.050510     -2.201641      3.637852
  O       1.783062     -2.913282      4.563326
  Cl      3.465394     -2.447248      2.598690
  C      -0.984643      0.076349      2.882472
  C      -2.335966     -0.042557      2.601335
  C      -2.948333     -1.306319      2.481717
  C      -4.371750     -1.394857      2.100094
  O      -5.082325     -2.360131      2.034470
  F      -4.883564     -0.173313      1.762359
  C      -6.910332     -4.658828      4.071884
  C      -7.071221     -4.744596      5.459997
  C      -8.134648     -4.111712      6.110105
  C      -8.207387     -4.077064      7.589421
  O      -9.184213     -3.772621      8.244054
  C      -6.867204     -4.289322      8.337664
  O      -5.876599     -3.645108      8.117283
  Cl     -6.962252     -5.482551      9.633534
  C      -9.120913     -3.447865      5.362867
  C      -8.988444     -3.377197      3.986426
  C      -7.892253     -3.961824      3.320892
  C      -7.847394     -3.699667      1.858691
  O      -8.496615     -2.895111      1.258325
  F      -6.972730     -4.504872      1.171487
  C      -2.791014     -4.969631      6.674281
  C      -2.113303     -3.754862      6.827575
  C      -1.863119     -3.214125      8.091951
  C      -1.127234     -1.935443      8.253934
  O      -0.724699     -1.497200      9.312900
  C      -0.970967     -1.048448      6.988300
  O      -1.882692     -0.751630      6.262124
  Cl      0.653724     -0.408056      6.775601
  C      -2.257708     -3.912366      9.245079
  C      -2.930340     -5.117032      9.114176
  C      -3.220237     -5.651408      7.844559
  C      -4.083329     -6.844717      7.745383
  O      -4.765431     -7.202191      6.824426
  F      -4.089485     -7.575272      8.904379
  H      -0.219418     -3.248198      3.099338
  H      -0.511728      1.054152      2.971560
  H      -2.939494      0.852124      2.460242
  H      -6.308029     -5.284048      6.023349
  H      -9.954437     -2.966975      5.874916
  H      -9.720041     -2.834756      3.387242
  H      -1.773765     -3.251149      5.923990
  H      -2.044503     -3.491605     10.227243
  H      -3.274961     -5.646768     10.000847
  N      -4.357687     -3.070578      4.937847
  N      -4.632578     -2.053370      5.689442
  H      -5.388540     -2.186568      6.371709
  H      -3.845971     -1.442537      5.951401
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596411454830
  N      -2.707062     -3.781436      2.613980
  C      -2.311227     -4.644718      1.495464
  C      -2.230723     -6.070989      2.007004
  N      -3.423891     -6.355306      2.853683
  C      -4.605345     -6.720631      2.024967
  C      -5.856536     -6.519086      2.849674
  N      -5.739414     -5.211828      3.504083
  Mo     -3.959448     -4.488092      3.957155
  N      -2.996417     -5.462611      5.375751
  C      -2.346884     -6.727027      5.014480
  C      -3.135083     -7.377600      3.898909
  H      -2.287140     -7.411825      5.872592
  H      -1.306349     -6.518478      4.705725
  H      -4.094498     -7.724991      4.301194
  H      -2.600211     -8.236709      3.462446
  H      -6.742225     -6.558835      2.201398
  H      -5.979354     -7.304513      3.616473
  H      -4.630049     -6.033029      1.168464
  H      -4.510531     -7.751564      1.647627
  H      -1.329997     -4.336718      1.102228
  H      -3.038152     -4.540975      0.671379
  H      -1.340630     -6.171423      2.640956
  H      -2.160315     -6.805432      1.188814
  C      -2.172436     -2.479989      2.675545
  C      -0.805602     -2.339937      2.945666
  C      -0.210790     -1.078978      3.047377
  C       1.250990     -0.921906      3.272014
  O       1.836638      0.142588      3.239051
  C       2.047252     -2.196075      3.641264
  O       1.776656     -2.908193      4.565560
  Cl      3.465118     -2.441444      2.606356
  C      -0.989893      0.077408      2.882537
  C      -2.340762     -0.043797      2.600254
  C      -2.951043     -1.308511      2.479112
  C      -4.373319     -1.399835      2.095260
  O      -5.082310     -2.366459      2.029510
  F      -4.887163     -0.179646      1.755662
  C      -6.910344     -4.659150      4.072019
  C      -7.073710     -4.747145      5.459422
  C      -8.135393     -4.109713      6.108486
  C      -8.208264     -4.073574      7.587927
  O      -9.186171     -3.774674      8.243200
  C      -6.865907     -4.278047      8.334772
  O      -5.876009     -3.634338      8.108111
  Cl     -6.956134     -5.460884      9.639810
  C      -9.118711     -3.442036      5.361178
  C      -8.985115     -3.371717      3.984611
  C      -7.889938     -3.959858      3.320359
  C      -7.843332     -3.697763      1.858262
  O      -8.489435     -2.891973      1.256314
  F      -6.971450     -4.507574      1.171682
  C      -2.791332     -4.968955      6.673254
  C      -2.112145     -3.755058      6.827052
  C      -1.862119     -3.215496      8.091778
  C      -1.124653     -1.938099      8.255959
  O      -0.721321     -1.502392      9.315748
  C      -0.968086     -1.050241      6.991196
  O      -1.878665     -0.753591      6.264139
  Cl      0.658126     -0.410115      6.781969
  C      -2.257782     -3.914328      9.244145
  C      -2.932042     -5.118258      9.112779
  C      -3.221958     -5.651156      7.842629
  C      -4.084721     -6.844526      7.741556
  O      -4.773213     -7.196679      6.823193
  F      -4.082715     -7.581218      8.895683
  H      -0.218601     -3.245872      3.095809
  H      -0.519590      1.056394      2.972981
  H      -2.945627      0.850068      2.459533
  H      -6.313159     -5.289760      6.023361
  H      -9.950185     -2.957216      5.873031
  H      -9.714352     -2.827041      3.384814
  H      -1.772387     -3.250583      5.924129
  H      -2.044361     -3.494910     10.226661
  H      -3.277133     -5.648670      9.998965
  N      -4.358091     -3.072938      4.939560
  N      -4.637389     -2.062713      5.700109
  H      -5.374999     -2.218035      6.398670
  H      -3.853186     -1.446301      5.955900
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596437329356
  N      -2.704306     -3.781898      2.611081
  C      -2.308775     -4.646100      1.493543
  C      -2.231342     -6.072450      2.005312
  N      -3.425259     -6.354534      2.851755
  C      -4.606632     -6.719351      2.023131
  C      -5.857499     -6.517320      2.848075
  N      -5.739435     -5.210579      3.503083
  Mo     -3.959169     -4.486142      3.954055
  N      -2.996213     -5.459505      5.373684
  C      -2.348454     -6.725083      5.012856
  C      -3.137265     -7.375838      3.898055
  H      -2.289618     -7.410044      5.871153
  H      -1.307259     -6.518063      4.704424
  H      -4.096603     -7.723093      4.300547
  H      -2.602192     -8.235330      3.462456
  H      -6.743384     -6.556063      2.200067
  H      -5.980974     -7.302762      3.614608
  H      -4.631565     -6.031124      1.167116
  H      -4.512096     -7.750088      1.645093
  H      -1.326119     -4.340393      1.101746
  H      -3.034137     -4.541108      0.668119
  H      -1.341596     -6.174866      2.639490
  H      -2.162617     -6.807024      1.187083
  C      -2.169771     -2.480720      2.672377
  C      -0.802527     -2.340749      2.941555
  C      -0.208001     -1.080038      3.045807
  C       1.253303     -0.923298      3.274791
  O       1.839107      0.140992      3.244512
  C       2.048147     -2.197938      3.646817
  O       1.775130     -2.909373      4.571002
  Cl      3.467411     -2.445435      2.614403
  C      -0.987337      0.076516      2.882794
  C      -2.338133     -0.044483      2.600687
  C      -2.948646     -1.308959      2.478627
  C      -4.371447     -1.399487      2.097244
  O      -5.081587     -2.365474      2.031223
  F      -4.885957     -0.178366      1.760198
  C      -6.909967     -4.659507      4.072613
  C      -7.071399     -4.746459      5.460230
  C      -8.133933     -4.110898      6.109742
  C      -8.207097     -4.075614      7.589279
  O      -9.185825     -3.779426      8.244164
  C      -6.863596     -4.274484      8.335463
  O      -5.874348     -3.631282      8.103277
  Cl     -6.950305     -5.450015      9.647544
  C      -9.119258     -3.446105      5.363227
  C      -8.987402     -3.376712      3.986277
  C      -7.891958     -3.963181      3.321257
  C      -7.848783     -3.702234      1.858694
  O      -8.500993     -2.901942      1.256332
  F      -6.971118     -4.505647      1.172007
  C      -2.792694     -4.966595      6.671475
  C      -2.114546     -3.751731      6.826077
  C      -1.864154     -3.212658      8.090964
  C      -1.126927     -1.934812      8.255667
  O      -0.723346     -1.500310      9.315903
  C      -0.968770     -1.046893      6.991264
  O      -1.877523     -0.751323      6.261028
  Cl      0.658619     -0.407524      6.787263
  C      -2.258132     -3.913030      9.243063
  C      -2.931653     -5.117414      9.111074
  C      -3.223008     -5.649320      7.840611
  C      -4.086620     -6.841252      7.739284
  O      -4.778098     -7.190793      6.822003
  F      -4.081639     -7.581058      8.891884
  H      -0.215613     -3.247146      3.090039
  H      -0.517815      1.055654      2.975134
  H      -2.943164      0.849549      2.461604
  H      -6.309568     -5.287306      6.023811
  H      -9.951027     -2.962936      5.876044
  H      -9.718489     -2.834455      3.386755
  H      -1.775830     -3.246754      5.923033
  H      -2.043961     -3.494307     10.225935
  H      -3.275899     -5.648420      9.997044
  N      -4.357828     -3.072106      4.937433
  N      -4.638993     -2.065496      5.702585
  H      -5.368838     -2.230015      6.408212
  H      -3.855429     -1.447200      5.956511
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596468369667
  N      -2.701187     -3.782661      2.607855
  C      -2.306063     -4.648659      1.492065
  C      -2.231986     -6.075036      2.004917
  N      -3.427388     -6.354124      2.850226
  C      -4.607917     -6.717584      2.020578
  C      -5.859298     -6.514477      2.844452
  N      -5.739559     -5.208695      3.500879
  Mo     -3.958810     -4.484025      3.950542
  N      -2.996722     -5.455968      5.371783
  C      -2.351876     -6.723439      5.012282
  C      -3.142727     -7.373785      3.898694
  H      -2.294458     -7.408320      5.870696
  H      -1.310064     -6.519165      4.704063
  H      -4.102769     -7.717773      4.302277
  H      -2.609789     -8.236030      3.465687
  H      -6.744374     -6.551003      2.195129
  H      -5.985914     -7.300682      3.609709
  H      -4.632108     -6.028985      1.164804
  H      -4.514088     -7.748219      1.641965
  H      -1.321947     -4.346204      1.101145
  H      -3.029412     -4.542792      0.664851
  H      -1.342880     -6.179096      2.639782
  H      -2.163890     -6.809984      1.186884
  C      -2.166196     -2.481958      2.668721
  C      -0.798344     -2.342119      2.936729
  C      -0.204151     -1.081725      3.042908
  C       1.255939     -0.925787      3.279579
  O       1.841519      0.138690      3.257613
  C       2.049954     -2.200225      3.654216
  O       1.776450     -2.909177      4.580111
  Cl      3.469912     -2.450478      2.623078
  C      -0.983126      0.075183      2.881313
  C      -2.333896     -0.045371      2.599786
  C      -2.944757     -1.309540      2.477632
  C      -4.369050     -1.398485      2.101519
  O      -5.080981     -2.362874      2.035601
  F      -4.884480     -0.175786      1.770224
  C      -6.909349     -4.658842      4.072367
  C      -7.067925     -4.743428      5.460548
  C      -8.133189     -4.112739      6.110444
  C      -8.206515     -4.077727      7.589823
  O      -9.187328     -3.785613      8.243853
  C      -6.862428     -4.271807      8.336028
  O      -5.874510     -3.627987      8.099305
  Cl     -6.945599     -5.439157      9.654354
  C      -9.122692     -3.454080      5.364353
  C      -8.991732     -3.384222      3.987425
  C      -7.894103     -3.965608      3.321569
  C      -7.852877     -3.702388      1.859638
  O      -8.510942     -2.905540      1.259550
  F      -6.969596     -4.497215      1.171574
  C      -2.794770     -4.963235      6.669565
  C      -2.119871     -3.746365      6.824759
  C      -1.866771     -3.208883      8.089490
  C      -1.131326     -1.929474      8.252651
  O      -0.728917     -1.493915      9.313207
  C      -0.971615     -1.043406      6.987815
  O      -1.880069     -0.748669      6.256595
  Cl      0.656992     -0.405567      6.785301
  C      -2.255283     -3.912383      9.241885
  C      -2.925784     -5.117941      9.109554
  C      -3.220485     -5.648778      7.839301
  C      -4.082516     -6.842410      7.739438
  O      -4.772601     -7.194629      6.821970
  F      -4.078952     -7.577329      8.893724
  H      -0.211658     -3.249023      3.084162
  H      -0.513988      1.054171      2.975772
  H      -2.939229      0.848712      2.462607
  H      -6.303380     -5.280705      6.023772
  H      -9.956494     -2.975578      5.878063
  H      -9.725337     -2.845058      3.388429
  H      -1.784973     -3.240022      5.920301
  H      -2.037618     -3.495901     10.224591
  H      -3.265072     -5.652287      9.995784
  N      -4.358833     -3.070352      4.934086
  N      -4.642272     -2.067279      5.704024
  H      -5.363095     -2.240119      6.416830
  H      -3.860611     -1.445589      5.955573
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596486490400
  N      -2.700702     -3.782253      2.608850
  C      -2.305667     -4.648424      1.492854
  C      -2.230810     -6.074883      2.006028
  N      -3.426634     -6.354518      2.850693
  C      -4.606885     -6.717007      2.019827
  C      -5.859285     -6.514027      2.842566
  N      -5.739361     -5.209021      3.500706
  Mo     -3.958176     -4.484584      3.951057
  N      -2.997164     -5.457619      5.372223
  C      -2.351662     -6.724938      5.012861
  C      -3.143441     -7.374611      3.899151
  H      -2.293658     -7.409834      5.871119
  H      -1.310224     -6.520408      4.703952
  H      -4.104109     -7.716080      4.303348
  H      -2.612661     -8.238397      3.466699
  H      -6.743396     -6.549474      2.191745
  H      -5.987638     -7.301413      3.606485
  H      -4.630002     -6.028313      1.164108
  H      -4.513370     -7.747579      1.640892
  H      -1.322070     -4.345780      1.100908
  H      -3.029478     -4.543124      0.666022
  H      -1.341887     -6.177920      2.641273
  H      -2.161078     -6.809866      1.188170
  C      -2.164991     -2.481560      2.670117
  C      -0.797001     -2.341818      2.937460
  C      -0.202609     -1.081235      3.041282
  C       1.257699     -0.925037      3.275530
  O       1.842690      0.139883      3.253538
  C       2.054083     -2.198538      3.648402
  O       1.782795     -2.908068      4.574495
  Cl      3.473619     -2.446390      2.616106
  C      -0.981198      0.075670      2.878908
  C      -2.332264     -0.044738      2.598947
  C      -2.943036     -1.308843      2.478762
  C      -4.367874     -1.397295      2.103710
  O      -5.079875     -2.361622      2.037039
  F      -4.882826     -0.174247      1.771832
  C      -6.909123     -4.658522      4.072392
  C      -7.067558     -4.743473      5.460806
  C      -8.133368     -4.114531      6.111228
  C      -8.206688     -4.080335      7.590392
  O      -9.187056     -3.786386      8.244413
  C      -6.862760     -4.274605      8.337203
  O      -5.875665     -3.629374      8.101211
  Cl     -6.945732     -5.442672      9.654734
  C      -9.123091     -3.455758      5.365160
  C      -8.991771     -3.384445      3.988526
  C      -7.893972     -3.964635      3.322049
  C      -7.853067     -3.701222      1.860083
  O      -8.510350     -2.902465      1.261614
  F      -6.971800     -4.496703      1.171110
  C      -2.795414     -4.964291      6.670266
  C      -2.120462     -3.747622      6.825795
  C      -1.868310     -3.209017      8.090544
  C      -1.132492     -1.929387      8.252400
  O      -0.730281     -1.492427      9.312354
  C      -0.972814     -1.043934      6.987053
  O      -1.882327     -0.749216      6.256745
  Cl      0.654732     -0.406117      6.781152
  C      -2.258207     -3.911388      9.243151
  C      -2.928312     -5.117148      9.110397
  C      -3.222007     -5.648779      7.840121
  C      -4.085823     -6.840816      7.740482
  O      -4.775834     -7.192049      6.822602
  F      -4.083334     -7.577108      8.894985
  H      -0.210169     -3.248506      3.085671
  H      -0.511190      1.054233      2.971600
  H      -2.937766      0.849166      2.461384
  H      -6.302468     -5.280585      6.023547
  H      -9.957699     -2.978758      5.878862
  H      -9.725648     -2.844870      3.389999
  H      -1.784616     -3.242387      5.921213
  H      -2.041964     -3.493391     10.225963
  H      -3.269192     -5.650198      9.996611
  N      -4.359098     -3.071684      4.935373
  N      -4.642988     -2.069716      5.706220
  H      -5.361431     -2.243694      6.420755
  H      -3.862480     -1.445994      5.956540
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596515748344
  N      -2.698571     -3.780477      2.611312
  C      -2.302893     -4.647404      1.495370
  C      -2.227559     -6.073965      2.009366
  N      -3.425034     -6.354397      2.851703
  C      -4.604495     -6.713966      2.017623
  C      -5.859356     -6.511539      2.837615
  N      -5.739282     -5.208971      3.501133
  Mo     -3.956893     -4.484516      3.951790
  N      -2.998976     -5.460585      5.373108
  C      -2.352643     -6.728002      5.014305
  C      -3.146106     -7.375882      3.899953
  H      -2.293929     -7.412686      5.872464
  H      -1.311967     -6.523263      4.703956
  H      -4.108690     -7.710870      4.304901
  H      -2.620585     -8.243237      3.468710
  H      -6.740994     -6.543892      2.183126
  H      -5.991771     -7.302163      3.597796
  H      -4.624478     -6.024535      1.162450
  H      -4.511791     -7.744147      1.637478
  H      -1.320032     -4.344587      1.102210
  H      -3.027025     -4.543150      0.668894
  H      -1.339693     -6.175104      2.646265
  H      -2.153943     -6.809133      1.192075
  C      -2.161226     -2.479857      2.673121
  C      -0.792860     -2.341181      2.938341
  C      -0.197169     -1.080551      3.037727
  C       1.263979     -0.924846      3.265492
  O       1.848873      0.140252      3.241610
  C       2.063798     -2.196668      3.636281
  O       1.794799     -2.906350      4.562809
  Cl      3.484779     -2.440334      2.605186
  C      -0.974370      0.076982      2.874979
  C      -2.326505     -0.042311      2.598954
  C      -2.938028     -1.306209      2.481695
  C      -4.364483     -1.393050      2.109555
  O      -5.077020     -2.356716      2.042828
  F      -4.878451     -0.169065      1.780202
  C      -6.909295     -4.657490      4.072938
  C      -7.067457     -4.742883      5.461759
  C      -8.135405     -4.119007      6.112770
  C      -8.209539     -4.085820      7.591444
  O      -9.190708     -3.792463      8.244959
  C      -6.866415     -4.278113      8.340700
  O      -5.881154     -3.630067      8.105049
  Cl     -6.949751     -5.443039      9.660358
  C      -9.126758     -3.462170      5.366298
  C      -8.994908     -3.388547      3.990302
  C      -7.895526     -3.964500      3.323076
  C      -7.856014     -3.701696      1.860854
  O      -8.518068     -2.904928      1.264320
  F      -6.971337     -4.491373      1.171390
  C      -2.796459     -4.965922      6.671117
  C      -2.121287     -3.749838      6.826133
  C      -1.870059     -3.209143      8.090408
  C      -1.132704     -1.929905      8.249246
  O      -0.729672     -1.490287      9.307655
  C      -0.974484     -1.046047      6.982496
  O      -1.887038     -0.751398      6.255631
  Cl      0.650168     -0.407052      6.767448
  C      -2.261990     -3.908997      9.243786
  C      -2.931986     -5.114639      9.111350
  C      -3.224020     -5.648195      7.841624
  C      -4.090872     -6.838373      7.743299
  O      -4.780480     -7.189121      6.824994
  F      -4.091426     -7.574728      8.898776
  H      -0.206024     -3.247565      3.087441
  H      -0.501674      1.054486      2.964527
  H      -2.931907      0.851666      2.461659
  H      -6.300497     -5.278285      6.023580
  H      -9.964033     -2.989546      5.879492
  H      -9.730374     -2.849974      3.392348
  H      -1.784529     -3.246284      5.921152
  H      -2.047353     -3.488465     10.226092
  H      -3.275060     -5.645521      9.997889
  N      -4.360490     -3.074424      4.938887
  N      -4.649000     -2.076550      5.712849
  H      -5.359724     -2.257261      6.432935
  H      -3.873838     -1.444885      5.958949
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596533359482
  N      -2.696595     -3.778940      2.612194
  C      -2.300371     -4.646954      1.496811
  C      -2.224974     -6.073308      2.011915
  N      -3.423655     -6.354070      2.852550
  C      -4.602624     -6.711343      2.016378
  C      -5.859105     -6.508755      2.834325
  N      -5.738864     -5.208039      3.501759
  Mo     -3.955423     -4.483751      3.951708
  N      -2.999919     -5.462060      5.373431
  C      -2.353397     -6.729689      5.015207
  C      -3.148092     -7.376421      3.900703
  H      -2.294011     -7.413771      5.873513
  H      -1.313451     -6.524786      4.703446
  H      -4.112251     -7.705856      4.306376
  H      -2.626934     -8.246665      3.470405
  H      -6.738903     -6.538624      2.177074
  H      -5.994675     -7.301598      3.591914
  H      -4.620010     -6.021644      1.161387
  H      -4.510823     -7.741363      1.635682
  H      -1.317979     -4.344113      1.102815
  H      -3.024788     -4.543739      0.670581
  H      -1.337984     -6.172878      2.650192
  H      -2.148564     -6.808951      1.195359
  C      -2.157885     -2.478560      2.674168
  C      -0.789086     -2.341280      2.937008
  C      -0.191945     -1.080912      3.033486
  C       1.269786     -0.926046      3.256859
  O       1.855059      0.138915      3.232755
  C       2.071393     -2.197052      3.625907
  O       1.803836     -2.906540      4.552879
  Cl      3.493974     -2.437967      2.596277
  C      -0.967821      0.077403      2.871172
  C      -2.320971     -0.040532      2.598988
  C      -2.933710     -1.303995      2.483975
  C      -4.361884     -1.388800      2.115749
  O      -5.075295     -2.351724      2.048859
  F      -4.875456     -0.163615      1.790317
  C      -6.909230     -4.656309      4.073441
  C      -7.067396     -4.742178      5.462390
  C      -8.137695     -4.122997      6.113594
  C      -8.212591     -4.090361      7.591954
  O      -9.194509     -3.798539      8.245205
  C      -6.869927     -4.279562      8.343132
  O      -5.886698     -3.628433      8.107810
  Cl     -6.952103     -5.441988      9.664265
  C      -9.130990     -3.468743      5.366701
  C      -8.998328     -3.393003      3.991177
  C      -7.896767     -3.964581      3.323766
  C      -7.857148     -3.700630      1.861678
  O      -8.522789     -2.905450      1.266718
  F      -6.968804     -4.484522      1.171523
  C      -2.796867     -4.966828      6.671412
  C      -2.122030     -3.750964      6.825979
  C      -1.871922     -3.208390      8.089837
  C      -1.134073     -1.929209      8.246544
  O      -0.730506     -1.487332      9.303771
  C      -0.977480     -1.046781      6.978865
  O      -1.892567     -0.751988      6.255214
  Cl      0.645405     -0.407464      6.756582
  C      -2.265044     -3.906346      9.243825
  C      -2.934422     -5.112377      9.111787
  C      -3.224909     -5.647601      7.842405
  C      -4.093767     -6.836480      7.745030
  O      -4.782709     -7.187183      6.826315
  F      -4.097219     -7.572308      8.901538
  H      -0.202436     -3.247622      3.086247
  H      -0.492747      1.053961      2.958431
  H      -2.926024      0.853790      2.462717
  H      -6.298472     -5.275464      6.023779
  H      -9.970904     -3.000231      5.879342
  H      -9.735204     -2.855743      3.393455
  H      -1.784962     -3.248399      5.920975
  H      -2.051893     -3.483621     10.225766
  H      -3.278914     -5.641679      9.998601
  N      -4.362028     -3.077031      4.942246
  N      -4.656538     -2.085084      5.721188
  H      -5.355623     -2.277298      6.449786
  H      -3.887515     -1.443733      5.961258
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596545766915
  N      -2.694820     -3.777001      2.613323
  C      -2.297681     -4.645833      1.498535
  C      -2.222989     -6.072011      2.014140
  N      -3.422966     -6.352876      2.852827
  C      -4.601371     -6.707745      2.014676
  C      -5.859178     -6.505038      2.830750
  N      -5.738616     -5.206721      3.502698
  Mo     -3.954380     -4.482331      3.951711
  N      -3.001213     -5.462944      5.373701
  C      -2.355077     -6.730976      5.015604
  C      -3.150554     -7.376229      3.900667
  H      -2.295759     -7.414879      5.873933
  H      -1.315463     -6.526143      4.703046
  H      -4.116142     -7.701057      4.306594
  H      -2.633026     -8.248666      3.470806
  H      -6.737189     -6.531853      2.170891
  H      -5.997902     -7.300234      3.585458
  H      -4.616261     -6.017604      1.160000
  H      -4.510415     -7.737578      1.633286
  H      -1.315344     -4.343035      1.104592
  H      -3.021918     -4.542999      0.672181
  H      -1.337044     -6.170858      2.653933
  H      -2.144380     -6.807875      1.198038
  C      -2.154568     -2.477149      2.675434
  C      -0.785293     -2.341760      2.935918
  C      -0.186251     -1.082011      3.030291
  C       1.276011     -0.928602      3.250239
  O       1.862246      0.135864      3.226145
  C       2.078089     -2.199567      3.617898
  O       1.810849     -2.909086      4.544870
  Cl      3.502794     -2.438355      2.590613
  C      -0.960609      0.077353      2.868621
  C      -2.314686     -0.038814      2.599909
  C      -2.929247     -1.301579      2.486777
  C      -4.358886     -1.384093      2.122407
  O      -5.073462     -2.346167      2.056019
  F      -4.871929     -0.157790      1.800850
  C      -6.909272     -4.655277      4.074114
  C      -7.066615     -4.740369      5.463251
  C      -8.139730     -4.126600      6.114433
  C      -8.215902     -4.094536      7.592628
  O      -9.199345     -3.806005      8.245147
  C      -6.874071     -4.280627      8.346054
  O      -5.892023     -3.627562      8.110746
  Cl     -6.956134     -5.439714      9.669546
  C      -9.135907     -3.476986      5.367104
  C      -9.003326     -3.400516      3.991779
  C      -7.899411     -3.967220      3.324341
  C      -7.860814     -3.702988      1.862156
  O      -8.533922     -2.913725      1.267255
  F      -6.963777     -4.476592      1.172353
  C      -2.796793     -4.967486      6.671483
  C      -2.122229     -3.751546      6.824998
  C      -1.872354     -3.207533      8.088277
  C      -1.134334     -1.928394      8.243317
  O      -0.729750     -1.485130      9.299565
  C      -0.979635     -1.046848      6.974890
  O      -1.896769     -0.752326      6.253675
  Cl      0.641912     -0.406744      6.747452
  C      -2.265677     -3.903990      9.243008
  C      -2.935061     -5.110064      9.112063
  C      -3.224888     -5.646859      7.843214
  C      -4.095366     -6.834855      7.747299
  O      -4.782054     -7.187690      6.827769
  F      -4.103754     -7.567352      8.906271
  H      -0.199169     -3.248373      3.084870
  H      -0.483175      1.052964      2.953916
  H      -2.918934      0.856176      2.464697
  H      -6.295207     -5.270020      6.024460
  H      -9.978468     -3.012955      5.879203
  H      -9.742336     -2.866267      3.394017
  H      -1.785476     -3.249332      5.919865
  H      -2.052976     -3.479735     10.224396
  H      -3.280104     -5.638068      9.999382
  N      -4.363380     -3.078377      4.945035
  N      -4.663380     -2.090495      5.726888
  H      -5.355104     -2.290232      6.460666
  H      -3.900404     -1.440236      5.961408
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596556949126
  N      -2.693668     -3.775129      2.613883
  C      -2.295649     -4.644918      1.499881
  C      -2.221239     -6.070664      2.016309
  N      -3.422134     -6.351651      2.853522
  C      -4.600104     -6.704740      2.014036
  C      -5.858726     -6.501407      2.828623
  N      -5.737846     -5.204830      3.503746
  Mo     -3.953098     -4.480821      3.951806
  N      -3.001954     -5.463346      5.374186
  C      -2.356110     -6.731569      5.016243
  C      -3.151997     -7.375774      3.901055
  H      -2.296811     -7.415135      5.874709
  H      -1.316783     -6.526614      4.703097
  H      -4.118684     -7.697023      4.307200
  H      -2.637292     -8.249766      3.471249
  H      -6.735389     -6.525845      2.166748
  H      -5.999932     -7.298117      3.581458
  H      -4.612900     -6.014660      1.159277
  H      -4.509972     -7.734620      1.632584
  H      -1.313452     -4.341894      1.105901
  H      -3.019966     -4.542756      0.673545
  H      -1.336146     -6.168557      2.657421
  H      -2.140840     -6.807024      1.200839
  C      -2.152102     -2.475871      2.675935
  C      -0.782250     -2.342313      2.933770
  C      -0.181304     -1.083282      3.026658
  C       1.281485     -0.931295      3.243212
  O       1.868631      0.132694      3.220189
  C       2.083886     -2.202766      3.607517
  O       1.818092     -2.913164      4.534171
  Cl      3.509221     -2.439040      2.580183
  C      -0.954448      0.077131      2.866419
  C      -2.309421     -0.037362      2.601259
  C      -2.925930     -1.299435      2.489494
  C      -4.356780     -1.379903      2.128830
  O      -5.072121     -2.341418      2.062504
  F      -4.869887     -0.152651      1.811815
  C      -6.908973     -4.654001      4.074407
  C      -7.066114     -4.738479      5.463549
  C      -8.142159     -4.129600      6.114246
  C      -8.219671     -4.098058      7.592376
  O      -9.204187     -3.812238      8.244339
  C      -6.878485     -4.280914      8.347794
  O      -5.897791     -3.625310      8.113729
  Cl     -6.959291     -5.439166      9.671449
  C      -9.141023     -3.484602      5.366292
  C      -9.007872     -3.407254      3.991098
  C      -7.901225     -3.969320      3.324207
  C      -7.861920     -3.703251      1.862283
  O      -8.539464     -2.917809      1.267245
  F      -6.957955     -4.468751      1.172735
  C      -2.796735     -4.967777      6.671847
  C      -2.122283     -3.751832      6.824442
  C      -1.873072     -3.206487      8.087252
  C      -1.135520     -1.927170      8.241210
  O      -0.731096     -1.482333      9.296838
  C      -0.981848     -1.046845      6.971830
  O      -1.900570     -0.751560      6.253069
  Cl      0.639843     -0.408687      6.739645
  C      -2.266888     -3.901528      9.242566
  C      -2.936273     -5.107780      9.112643
  C      -3.225188     -5.645951      7.844127
  C      -4.096606     -6.833411      7.749194
  O      -4.780756     -7.188374      6.828713
  F      -4.109601     -7.562586      8.910546
  H      -0.196616     -3.249257      3.081940
  H      -0.474958      1.051982      2.950150
  H      -2.912798      0.858415      2.467615
  H      -6.292492     -5.264457      6.025210
  H      -9.986323     -3.024725      5.877644
  H      -9.748669     -2.875873      3.392899
  H      -1.785561     -3.249822      5.919426
  H      -2.054971     -3.475913     10.223572
  H      -3.281918     -5.634623     10.000374
  N      -4.364986     -3.080064      4.948573
  N      -4.670349     -2.097704      5.735048
  H      -5.350008     -2.308857      6.477456
  H      -3.913752     -1.437215      5.961518
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.596565514865
  N      -2.692937     -3.773620      2.615080
  C      -2.294104     -4.643423      1.501202
  C      -2.220673     -6.069182      2.017226
  N      -3.422348     -6.349971      2.853277
  C      -4.599924     -6.701809      2.012839
  C      -5.858843     -6.498584      2.826818
  N      -5.737609     -5.203466      3.504545
  Mo     -3.952778     -4.479510      3.952273
  N      -3.002906     -5.463447      5.374629
  C      -2.357761     -6.731960      5.016302
  C      -3.153484     -7.374922      3.900387
  H      -2.299540     -7.415943      5.874510
  H      -1.318142     -6.527412      4.703797
  H      -4.120671     -7.695378      4.305959
  H      -2.639472     -8.249046      3.470086
  H      -6.734857     -6.521231      2.164031
  H      -6.001292     -7.296458      3.578186
  H      -4.611722     -6.011289      1.158411
  H      -4.510075     -7.731543      1.630850
  H      -1.311559     -4.340407      1.108131
  H      -3.017885     -4.540714      0.674473
  H      -1.336243     -6.167595      2.659179
  H      -2.139852     -6.805395      1.201670
  C      -2.150409     -2.474868      2.677391
  C      -0.780191     -2.342563      2.933621
  C      -0.177948     -1.084159      3.025924
  C       1.285154     -0.933364      3.240824
  O       1.873160      0.130151      3.217812
  C       2.086763     -2.205721      3.603543
  O       1.820569     -2.917283      4.529185
  Cl      3.512872     -2.440738      2.576881
  C      -0.950348      0.076933      2.866430
  C      -2.305698     -0.036409      2.603017
  C      -2.923603     -1.297868      2.492217
  C      -4.354740     -1.377178      2.133168
  O      -5.070641     -2.338433      2.067452
  F      -4.867556     -0.149588      1.816955
  C      -6.909003     -4.653403      4.074727
  C      -7.065005     -4.735979      5.464094
  C      -8.143174     -4.130678      6.114396
  C      -8.221855     -4.099269      7.592571
  O      -9.207813     -3.816402      8.243612
  C      -6.881582     -4.281078      8.349570
  O      -5.900404     -3.625901      8.115933
  Cl     -6.963771     -5.437668      9.674460
  C      -9.144710     -3.490687      5.366048
  C      -9.012401     -3.414597      3.990679
  C      -7.904075     -3.973418      3.324059
  C      -7.866273     -3.708011      1.861915
  O      -8.551274     -2.930141      1.265163
  F      -6.952748     -4.463619      1.173789
  C      -2.796527     -4.967941      6.672110
  C      -2.121535     -3.752069      6.823665
  C      -1.871649     -3.206342      8.086068
  C      -1.133943     -1.927166      8.239617
  O      -0.728759     -1.482491      9.295015
  C      -0.981362     -1.046770      6.969962
  O      -1.900537     -0.751632      6.251740
  Cl      0.640638     -0.409144      6.736668
  C      -2.265374     -3.900651      9.241857
  C      -2.935752     -5.106495      9.113042
  C      -3.225081     -5.645366      7.844909
  C      -4.096910     -6.832712      7.750898
  O      -4.777563     -7.190976      6.829173
  F      -4.115201     -7.557233      8.915137
  H      -0.195045     -3.249933      3.080999
  H      -0.469883      1.051356      2.949223
  H      -2.908295      0.859984      2.469959
  H      -6.289484     -5.258175      6.026194
  H      -9.991570     -3.033592      5.877021
  H      -9.755156     -2.886806      3.392032
  H      -1.785010     -3.250039      5.918525
  H      -2.053022     -3.474776     10.222556
  H      -3.281366     -5.632641     10.001213
  N      -4.365476     -3.079743      4.950026
  N      -4.672711     -2.097673      5.736172
  H      -5.352373     -2.308897      6.478599
  H      -3.919417     -1.432559      5.958694
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.597463710043
  N      -2.713278     -3.770909      2.579132
  C      -2.328398     -4.642979      1.456544
  C      -2.247968     -6.073286      1.960635
  N      -3.430719     -6.357783      2.824949
  C      -4.630458     -6.717485      2.016554
  C      -5.870898     -6.501905      2.858499
  N      -5.735915     -5.202273      3.534403
  Mo     -3.944317     -4.472771      3.951424
  N      -2.958675     -5.472221      5.343925
  C      -2.321804     -6.745989      4.969733
  C      -3.128086     -7.388198      3.860763
  H      -2.258955     -7.434214      5.824927
  H      -1.282456     -6.544128      4.651504
  H      -4.083221     -7.728089      4.279605
  H      -2.608979     -8.250808      3.412723
  H      -6.760845     -6.521665      2.214819
  H      -6.002567     -7.296403      3.614745
  H      -4.662765     -6.035512      1.155679
  H      -4.550791     -7.751272      1.642798
  H      -1.351398     -4.338313      1.050000
  H      -3.063719     -4.535805      0.639951
  H      -1.349446     -6.179828      2.582097
  H      -2.189119     -6.804010      1.137989
  C      -2.157023     -2.473887      2.624851
  C      -0.792370     -2.357017      2.918224
  C      -0.178927     -1.107021      3.039645
  C       1.269077     -0.976685      3.349529
  O       1.877476      0.075387      3.352031
  C       2.014132     -2.257899      3.786769
  O       1.677261     -2.939652      4.712308
  Cl      3.504363     -2.532855      2.867282
  C      -0.929963      0.063414      2.848370
  C      -2.275841     -0.033802      2.536811
  C      -2.909941     -1.286483      2.411848
  C      -4.331535     -1.340351      2.012066
  O      -5.071092     -2.283972      1.947349
  F      -4.823621     -0.097820      1.718731
  C      -6.907885     -4.648498      4.104349
  C      -7.045813     -4.694663      5.497215
  C      -8.120779     -4.080055      6.145467
  C      -8.198392     -4.043068      7.624951
  O      -9.191366     -3.783329      8.274709
  C      -6.858916     -4.216863      8.384508
  O      -5.889210     -3.535523      8.177556
  Cl     -6.940357     -5.376572      9.707746
  C      -9.129898     -3.456695      5.395217
  C      -9.008035     -3.403943      4.016565
  C      -7.906610     -3.978016      3.350679
  C      -7.876133     -3.728231      1.885795
  O      -8.565450     -2.962796      1.279633
  F      -6.979288     -4.508301      1.200583
  C      -2.735974     -4.996795      6.648563
  C      -2.089853     -3.765497      6.807347
  C      -1.880807     -3.209112      8.070868
  C      -1.228711     -1.885821      8.225648
  O      -0.849061     -1.417556      9.280430
  C      -1.140664     -0.999262      6.955596
  O      -2.083637     -0.748295      6.251496
  Cl      0.437734     -0.254294      6.733214
  C      -2.263955     -3.915765      9.222868
  C      -2.895790     -5.142160      9.088114
  C      -3.159086     -5.687453      7.816730
  C      -3.999235     -6.896789      7.714161
  O      -4.656831     -7.277645      6.784686
  F      -4.021389     -7.607891      8.884191
  H      -0.226428     -3.272163      3.093109
  H      -0.443624      1.033182      2.952526
  H      -2.860710      0.870953      2.381604
  H      -6.271804     -5.215101      6.062486
  H      -9.973533     -2.992590      5.905823
  H      -9.754683     -2.886936      3.414507
  H      -1.759644     -3.249287      5.906118
  H      -2.081360     -3.482131     10.205288
  H      -3.234903     -5.679306      9.972705
  N      -4.324835     -3.074779      4.965340
  N      -4.601197     -2.091908      5.762941
  H      -5.253209     -2.304638      6.528915
  H      -3.835642     -1.434641      5.960916
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.597415411052
  N      -2.748800     -3.739767      2.567144
  C      -2.353171     -4.613561      1.443232
  C      -2.243003     -6.044239      1.945272
  N      -3.411916     -6.351173      2.822612
  C      -4.613682     -6.742016      2.029697
  C      -5.850661     -6.530941      2.879303
  N      -5.734423     -5.222839      3.551822
  Mo     -3.956983     -4.449248      3.961493
  N      -2.937694     -5.441297      5.343082
  C      -2.294118     -6.719950      4.972472
  C      -3.081347     -7.376738      3.857878
  H      -2.235090     -7.404579      5.830698
  H      -1.252007     -6.512530      4.665452
  H      -4.028150     -7.742196      4.274642
  H      -2.541441     -8.225009      3.406964
  H      -6.743342     -6.565035      2.240659
  H      -5.970166     -7.321651      3.641080
  H      -4.663652     -6.075348      1.157591
  H      -4.521863     -7.780806      1.672801
  H      -1.384171     -4.291112      1.030813
  H      -3.094528     -4.519458      0.629997
  H      -1.336950     -6.137216      2.558588
  H      -2.179889     -6.772366      1.120532
  C      -2.186379     -2.441671      2.598602
  C      -0.817774     -2.337772      2.875713
  C      -0.193246     -1.095525      3.010683
  C       1.251496     -0.986703      3.341705
  O       1.875632      0.055666      3.369460
  C       1.974472     -2.288488      3.748127
  O       1.605534     -3.007301      4.632977
  Cl      3.453567     -2.570864      2.813883
  C      -0.936348      0.083031      2.836394
  C      -2.285603     -0.001205      2.535132
  C      -2.934107     -1.246997      2.407584
  C      -4.369962     -1.282679      2.056338
  O      -5.118154     -2.219956      1.994641
  F      -4.855847     -0.033674      1.773797
  C      -6.926780     -4.688104      4.102237
  C      -7.061024     -4.695365      5.495949
  C      -8.157513     -4.104216      6.129152
  C      -8.247620     -4.062894      7.608329
  O      -9.257230     -3.848435      8.248754
  C      -6.908905     -4.173616      8.379786
  O      -5.960752     -3.463317      8.167926
  Cl     -6.925908     -5.375717      9.667281
  C      -9.183504     -3.529257      5.365099
  C      -9.055969     -3.496265      3.985314
  C      -7.936874     -4.052695      3.333228
  C      -7.899788     -3.808127      1.867511
  O      -8.593658     -3.055807      1.251218
  F      -6.952841     -4.542721      1.198179
  C      -2.705412     -4.975161      6.654008
  C      -1.991670     -3.780233      6.825490
  C      -1.798544     -3.223076      8.091755
  C      -1.088371     -1.932216      8.270229
  O      -0.731389     -1.482789      9.340908
  C      -0.851473     -1.065358      7.006336
  O      -1.722941     -0.736004      6.244640
  Cl      0.775015     -0.400085      6.935685
  C      -2.265510     -3.894348      9.233908
  C      -2.953997     -5.088329      9.088580
  C      -3.200567     -5.633444      7.814087
  C      -4.107667     -6.793019      7.697312
  O      -4.748847     -7.155475      6.749326
  F      -4.223663     -7.469569      8.880457
  H      -0.258482     -3.259900      3.036868
  H      -0.443352      1.048567      2.950264
  H      -2.864690      0.910367      2.398643
  H      -6.279729     -5.189207      6.074214
  H     -10.043488     -3.083244      5.864395
  H      -9.812097     -3.009447      3.371255
  H      -1.588893     -3.295890      5.934773
  H      -2.096106     -3.461924     10.218566
  H      -3.350625     -5.598489      9.965489
  N      -4.370319     -3.062694      4.978248
  N      -4.671690     -2.090915      5.779802
  H      -5.310882     -2.327031      6.549855
  H      -3.922227     -1.416064      5.976458
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.597355286493
  N      -2.744802     -3.754971      2.575187
  C      -2.360339     -4.623681      1.447107
  C      -2.243173     -6.053774      1.949410
  N      -3.403775     -6.363037      2.834392
  C      -4.608143     -6.757314      2.049138
  C      -5.843992     -6.539786      2.898589
  N      -5.725237     -5.227239      3.558886
  Mo     -3.948226     -4.459766      3.973984
  N      -2.926796     -5.448471      5.353027
  C      -2.278465     -6.722295      4.984168
  C      -3.063170     -7.383135      3.869281
  H      -2.221222     -7.405234      5.843630
  H      -1.236191     -6.512614      4.681263
  H      -4.005457     -7.760784      4.285246
  H      -2.513821     -8.224920      3.417964
  H      -6.738181     -6.577588      2.262623
  H      -5.963069     -7.323093      3.667854
  H      -4.659619     -6.097158      1.172323
  H      -4.518840     -7.798682      1.700346
  H      -1.395102     -4.299673      1.028052
  H      -3.107906     -4.529469      0.640069
  H      -1.332084     -6.146263      2.555136
  H      -2.185848     -6.780455      1.123228
  C      -2.189011     -2.455494      2.606681
  C      -0.814611     -2.340183      2.846494
  C      -0.199392     -1.091833      2.969913
  C       1.253469     -0.970392      3.259943
  O       1.866137      0.079146      3.276096
  C       1.999233     -2.265022      3.652720
  O       1.668355     -2.976568      4.558429
  Cl      3.467242     -2.524235      2.695867
  C      -0.959884      0.079703      2.824811
  C      -2.317951     -0.017253      2.567903
  C      -2.955471     -1.269903      2.456389
  C      -4.408792     -1.329340      2.188957
  O      -5.137836     -2.282091      2.151362
  F      -4.922957     -0.093296      1.895957
  C      -6.917325     -4.674971      4.092735
  C      -7.074524     -4.686488      5.484192
  C      -8.167731     -4.073885      6.102363
  C      -8.272622     -4.032271      7.579249
  O      -9.280605     -3.780237      8.208944
  C      -6.941364     -4.166913      8.359752
  O      -5.978989     -3.475674      8.151139
  Cl     -7.003255     -5.339102      9.673343
  C      -9.170151     -3.474172      5.324937
  C      -9.021488     -3.441121      3.947926
  C      -7.902536     -4.015599      3.310674
  C      -7.832841     -3.756398      1.849104
  O      -8.498674     -2.980762      1.231490
  F      -6.881165     -4.494943      1.191369
  C      -2.704046     -4.983551      6.665207
  C      -1.998772     -3.785444      6.843521
  C      -1.807925     -3.234867      8.114553
  C      -1.113888     -1.935400      8.301570
  O      -0.786995     -1.478845      9.378729
  C      -0.940975     -1.027766      7.056068
  O      -1.812692     -0.806785      6.256665
  Cl      0.697502     -0.416964      6.871143
  C      -2.268066     -3.917710      9.252511
  C      -2.945637     -5.116430      9.098844
  C      -3.194451     -5.651915      7.820597
  C      -4.087978     -6.821726      7.697162
  O      -4.717527     -7.191280      6.743841
  F      -4.167595     -7.529363      8.865424
  H      -0.241752     -3.258504      2.977123
  H      -0.474542      1.049757      2.930044
  H      -2.912778      0.887990      2.460791
  H      -6.310916     -5.197492      6.072817
  H     -10.027760     -3.010586      5.812926
  H      -9.757615     -2.933802      3.324494
  H      -1.599006     -3.295789      5.954804
  H      -2.101146     -3.489749     10.240571
  H      -3.334622     -5.636895      9.972541
  N      -4.356436     -3.066232      4.981646
  N      -4.648915     -2.088314      5.778710
  H      -5.287089     -2.315440      6.552317
  H      -3.889926     -1.422920      5.976115
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.597869615619
  N      -2.733405     -3.782955      2.587139
  C      -2.357069     -4.640929      1.455326
  C      -2.254775     -6.072991      1.950896
  N      -3.419101     -6.376543      2.828668
  C      -4.624398     -6.748013      2.037951
  C      -5.860986     -6.526199      2.883852
  N      -5.727105     -5.222482      3.548385
  Mo     -3.943393     -4.487551      3.974026
  N      -2.938271     -5.487822      5.347155
  C      -2.296220     -6.755695      4.973791
  C      -3.088826     -7.402296      3.856447
  H      -2.245355     -7.442565      5.830544
  H      -1.253286     -6.551336      4.672238
  H      -4.032981     -7.780340      4.267325
  H      -2.541307     -8.242395      3.400223
  H      -6.754969     -6.549833      2.246272
  H      -5.989027     -7.311960      3.649281
  H      -4.664626     -6.080434      1.166506
  H      -4.546471     -7.787529      1.681857
  H      -1.388199     -4.322673      1.041546
  H      -3.101989     -4.534708      0.648163
  H      -1.346137     -6.178437      2.557680
  H      -2.202832     -6.794303      1.119928
  C      -2.182783     -2.485407      2.640058
  C      -0.810462     -2.356800      2.885895
  C      -0.210994     -1.100458      3.014324
  C       1.240670     -0.958168      3.302331
  O       1.834864      0.102146      3.314418
  C       2.001994     -2.234355      3.732002
  O       1.682248     -2.920049      4.661221
  Cl      3.489759     -2.486222      2.804577
  C      -0.984954      0.062279      2.869833
  C      -2.341763     -0.049322      2.613141
  C      -2.961893     -1.309391      2.499618
  C      -4.413502     -1.393320      2.235232
  O      -5.130931     -2.354947      2.230498
  F      -4.954718     -0.161761      1.973763
  C      -6.906277     -4.647367      4.080479
  C      -7.072669     -4.665904      5.470827
  C      -8.152523     -4.027690      6.085832
  C      -8.252078     -3.974386      7.561418
  O      -9.247541     -3.679490      8.192898
  C      -6.923706     -4.161743      8.336053
  O      -5.936573     -3.508798      8.122445
  Cl     -7.042100     -5.295491      9.678996
  C      -9.139339     -3.404593      5.305447
  C      -8.990029     -3.380894      3.929394
  C      -7.880350     -3.975917      3.295229
  C      -7.807642     -3.733329      1.831526
  O      -8.489231     -2.980474      1.202081
  F      -6.893036     -4.520401      1.177362
  C      -2.708993     -5.011249      6.649621
  C      -2.026364     -3.799832      6.799272
  C      -1.802668     -3.239854      8.060882
  C      -1.133093     -1.922664      8.211788
  O      -0.758663     -1.456171      9.269737
  C      -1.069504     -1.013938      6.956243
  O      -2.027836     -0.732003      6.286012
  Cl      0.493268     -0.234478      6.744897
  C      -2.206348     -3.928150      9.216716
  C      -2.869079     -5.138456      9.088593
  C      -3.155433     -5.680823      7.820429
  C      -4.023419     -6.872727      7.727453
  O      -4.684477     -7.250623      6.798959
  F      -4.068296     -7.569363      8.905755
  H      -0.227385     -3.269294      3.007567
  H      -0.511088      1.037313      2.976035
  H      -2.947911      0.848344      2.506285
  H      -6.316297     -5.185750      6.061434
  H      -9.986916     -2.920829      5.790925
  H      -9.716607     -2.861183      3.303704
  H      -1.671555     -3.307085      5.894558
  H      -2.014229     -3.491868     10.197562
  H      -3.217976     -5.662503      9.976364
  N      -4.323360     -3.090770      4.985717
  N      -4.590918     -2.105683      5.783524
  H      -5.244121     -2.310350      6.551158
  H      -3.814191     -1.462498      5.987092
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668072-uJ5O/orca E -8051.598274717729
  N      -2.760621     -3.747733      2.570998
  C      -2.372592     -4.610855      1.443911
  C      -2.261010     -6.041364      1.940746
  N      -3.422330     -6.353173      2.820021
  C      -4.629420     -6.730976      2.034207
  C      -5.861992     -6.518616      2.888451
  N      -5.735218     -5.217698      3.562387
  Mo     -3.954649     -4.461868      3.969397
  N      -2.931772     -5.460842      5.331967
  C      -2.289423     -6.730724      4.958354
  C      -3.083968     -7.380107      3.844595
  H      -2.234426     -7.415502      5.816694
  H      -1.248016     -6.525109      4.651123
  H      -4.025872     -7.758668      4.260519
  H      -2.538123     -8.219462      3.384879
  H      -6.758863     -6.544887      2.254388
  H      -5.980841     -7.310784      3.649372
  H      -4.677554     -6.064538      1.162350
  H      -4.547592     -7.770630      1.678123
  H      -1.405600     -4.286165      1.030022
  H      -3.117014     -4.513254      0.634758
  H      -1.351620     -6.138818      2.547923
  H      -2.202275     -6.763621      1.110671
  C      -2.188726     -2.457701      2.628050
  C      -0.822459     -2.363932      2.919631
  C      -0.194332     -1.124781      3.070594
  C       1.247289     -1.023562      3.417253
  O       1.874120      0.017092      3.452072
  C       1.965167     -2.327495      3.834250
  O       1.577442     -3.051999      4.706099
  Cl      3.448235     -2.621990      2.910898
  C      -0.929243      0.058565      2.895943
  C      -2.275371     -0.016288      2.578240
  C      -2.926728     -1.258269      2.437262
  C      -4.355186     -1.286695      2.056816
  O      -5.108062     -2.218467      1.985018
  F      -4.831834     -0.031659      1.785151
  C      -6.919041     -4.662588      4.105139
  C      -7.069899     -4.681040      5.497315
  C      -8.168017     -4.085585      6.122612
  C      -8.267424     -4.049868      7.599705
  O      -9.277111     -3.820742      8.235519
  C      -6.936561     -4.200193      8.378579
  O      -5.974854     -3.504056      8.184559
  Cl     -6.994401     -5.405806      9.660103
  C      -9.183518     -3.500009      5.350242
  C      -9.045242     -3.467967      3.972948
  C      -7.922444     -4.025884      3.328654
  C      -7.875243     -3.791095      1.862276
  O      -8.568763     -3.043598      1.238738
  F      -6.905682     -4.509632      1.208453
  C      -2.692358     -4.982122      6.633535
  C      -2.003581     -3.772808      6.777589
  C      -1.787544     -3.202863      8.035222
  C      -1.121392     -1.884210      8.178760
  O      -0.731369     -1.415367      9.229936
  C      -1.003725     -1.006272      6.905734
  O      -1.931538     -0.743649      6.186296
  Cl      0.583137     -0.273014      6.710506
  C      -2.201771     -3.879169      9.194249
  C      -2.869355     -5.087845      9.072814
  C      -3.148354     -5.640171      7.807424
  C      -4.030598     -6.821753      7.717921
  O      -4.683296     -7.203167      6.785445
  F      -4.116047     -7.490743      8.910268
  H      -0.268754     -3.290399      3.070958
  H      -0.431143      1.020188      3.016757
  H      -2.847292      0.898106      2.431331
  H      -6.292835     -5.176810      6.080249
  H     -10.046536     -3.051925      5.841995
  H      -9.795947     -2.977447      3.353500
  H      -1.642680     -3.285207      5.872082
  H      -2.016116     -3.434413     10.171711
  H      -3.228650     -5.601438      9.962990
  N      -4.341095     -3.080895      4.999811
  N      -4.620060     -2.111397      5.812402
  H      -5.271648     -2.335866      6.576872
  H      -3.850519     -1.463434      6.026040
