140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.855764611370
  N      -3.169582     -3.574849      2.207176
  C      -3.123799     -4.546821      1.144731
  C      -2.567440     -5.853908      1.711988
  N      -3.347672     -6.219032      2.890651
  C      -4.535464     -6.965873      2.513563
  C      -5.582915     -6.838646      3.617250
  N      -5.782773     -5.453379      3.991275
  Mo     -4.011120     -4.404663      3.865310
  N      -2.727455     -5.050085      5.302658
  C      -1.770274     -5.941040      4.702855
  C      -2.530424     -6.955470      3.849873
  H      -1.161114     -6.495055      5.418854
  H      -1.072508     -5.379065      4.059114
  H      -3.184367     -7.506322      4.527590
  H      -1.856829     -7.660864      3.339900
  H      -6.495795     -7.318374      3.240660
  H      -5.258203     -7.426201      4.495693
  H      -4.947653     -6.514485      1.607392
  H      -4.298602     -8.022821      2.309050
  H      -2.508460     -4.234733      0.298992
  H      -4.131367     -4.735071      0.732813
  H      -1.536446     -5.671730      2.024395
  H      -2.572440     -6.663314      0.966015
  C      -0.237404     -1.250543     -3.469064
  C      -0.961571     -1.005934     -2.151191
  C      -1.857450     -2.200239     -1.782809
  N      -2.624728     -2.098920     -0.558158
  C      -3.633015     -1.063029     -0.557826
  C      -4.553431     -1.308520      0.628622
  C      -3.778218     -1.224142      1.938627
  C      -2.615161     -2.251635      1.960418
  C      -1.649350     -1.967777      3.158984
  C      -1.228592     -0.500076      3.384098
  C       0.253179     -0.543043      3.760212
  C       0.783714     -1.703263      2.927065
  C      -0.316304     -2.749358      3.085905
  C      -1.819878     -2.035682      0.646591
  C     -10.577806     -0.258231      5.912704
  C     -10.284259     -1.754257      5.901808
  C      -8.822254     -2.031061      5.548726
  N      -8.572241     -3.435736      5.289287
  C      -8.725900     -4.254974      6.481469
  C      -8.075713     -5.624515      6.281621
  C      -8.108697     -5.994488      4.806477
  C      -7.181463     -5.050238      3.989488
  C      -7.718725     -4.986727      2.522007
  C      -9.143143     -4.415123      2.383805
  C      -9.108258     -3.547470      1.126780
  C      -7.708333     -2.943958      1.158133
  C      -6.831994     -4.110786      1.617348
  C      -7.279467     -3.668057      4.663461
  C      -1.426704     -9.923965      9.705475
  C      -1.994039     -8.564278      9.318235
  C      -2.266814     -8.481380      7.805779
  N      -2.908416     -7.275557      7.329564
  C      -4.322188     -7.156954      7.670115
  C      -4.662424     -5.768757      8.194098
  C      -4.210575     -4.719848      7.184008
  C      -2.723665     -4.873783      6.746626
  C      -1.927040     -3.574779      7.106335
  C      -2.169941     -2.960951      8.504381
  C      -0.831746     -2.339326      8.947465
  C       0.062386     -2.396533      7.708866
  C      -0.399293     -3.679019      7.027643
  C      -2.148362     -6.064526      7.552581
  H       0.396104     -0.402498     -3.720700
  H      -0.953207     -1.396559     -4.275642
  H       0.387710     -2.138898     -3.401665
  H      -1.573599     -0.105340     -2.235440
  H      -0.227333     -0.842857     -1.359302
  H      -2.574308     -2.366091     -2.594096
  H      -1.232444     -3.097170     -1.705337
  H      -3.193382     -0.050185     -0.481187
  H      -4.194338     -1.122834     -1.494467
  H      -5.366080     -0.578919      0.626090
  H      -4.975673     -2.306878      0.532603
  H      -3.405961     -0.206437      2.065892
  H      -4.454551     -1.465328      2.759020
  H      -2.195385     -2.354810      4.026462
  H      -1.334916      0.078332      2.465430
  H      -1.827667     -0.010258      4.152444
  H       0.761946      0.399010      3.554502
  H       0.369391     -0.773355      4.820283
  H       0.882804     -1.400108      1.883414
  H       1.752600     -2.063484      3.273427
  H      -0.163487     -3.272756      4.029278
  H      -0.309472     -3.497369      2.296483
  H      -1.023739     -2.774686      0.548251
  H      -1.340155     -1.045956      0.734796
  H      -9.942545      0.250146      6.635684
  H     -10.396202      0.175488      4.931521
  H     -11.615856     -0.077494      6.181529
  H     -10.515431     -2.172466      6.882535
  H     -10.918182     -2.251190      5.165412
  H      -8.173574     -1.643322      6.359809
  H      -8.582682     -1.478715      4.635062
  H      -9.797618     -4.379491      6.663009
  H      -8.286720     -3.756968      7.366769
  H      -7.036175     -5.608744      6.607321
  H      -8.604830     -6.371525      6.877003
  H      -7.816153     -7.036277      4.688075
  H      -9.130048     -5.889661      4.442605
  H      -7.713532     -6.013116      2.140503
  H      -9.892224     -5.203588      2.302806
  H      -9.379730     -3.804722      3.253300
  H      -9.221563     -4.168802      0.235400
  H      -9.894971     -2.792635      1.119730
  H      -7.675847     -2.125799      1.878980
  H      -7.402759     -2.552620      0.188139
  H      -5.927683     -3.795913      2.162075
  H      -6.518130     -4.682195      0.740956
  H      -6.472878     -3.620426      5.406830
  H      -7.116865     -2.895093      3.913625
  H      -2.128695    -10.716903      9.454799
  H      -1.228357     -9.965607     10.774589
  H      -0.495164    -10.112138      9.175256
  H      -2.923022     -8.387821      9.866060
  H      -1.285684     -7.782729      9.601597
  H      -1.315295     -8.581511      7.271227
  H      -2.900153     -9.323689      7.509786
  H      -4.614682     -7.915480      8.406385
  H      -4.907794     -7.336695      6.756629
  H      -4.190314     -5.608136      9.166576
  H      -5.741310     -5.697790      8.349301
  H      -4.788401     -4.845841      6.258027
  H      -4.402950     -3.730605      7.603087
  H      -2.230205     -2.841444      6.349306
  H      -2.490185     -3.719012      9.217859
  H      -2.948330     -2.197919      8.468147
  H      -0.956276     -1.322259      9.318597
  H      -0.386247     -2.933282      9.747177
  H       1.123054     -2.406372      7.959099
  H      -0.132801     -1.538614      7.063240
  H      -0.033362     -4.529603      7.602202
  H      -0.044646     -3.775739      6.004348
  H      -2.118017     -5.766834      8.613509
  H      -1.118010     -6.277628      7.267720
  N      -4.680588     -2.617522      4.811270
  H      -4.334372     -2.242844      5.701453
  H      -5.404530     -1.983863      4.454814
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.878315347000
  N      -3.133343     -3.548632      2.257300
  C      -3.100914     -4.528500      1.178029
  C      -2.567319     -5.845155      1.731217
  N      -3.360687     -6.198897      2.923862
  C      -4.581825     -6.917202      2.545952
  C      -5.622864     -6.755318      3.646076
  N      -5.797302     -5.350879      4.020549
  Mo     -3.986366     -4.347781      3.926696
  N      -2.706328     -5.059857      5.334773
  C      -1.763932     -5.985415      4.726057
  C      -2.551700     -6.976793      3.880205
  H      -1.171470     -6.557835      5.449174
  H      -1.039341     -5.450852      4.083125
  H      -3.217645     -7.518741      4.560672
  H      -1.900787     -7.696991      3.353389
  H      -6.548598     -7.210919      3.263810
  H      -5.323256     -7.356995      4.527123
  H      -4.981788     -6.456746      1.633027
  H      -4.371429     -7.983138      2.342470
  H      -2.477110     -4.220119      0.332594
  H      -4.109554     -4.697615      0.752060
  H      -1.526739     -5.688632      2.040145
  H      -2.596597     -6.657104      0.983176
  C      -0.284856     -1.324563     -3.503307
  C      -0.982786     -1.046905     -2.172155
  C      -1.898977     -2.215957     -1.766928
  N      -2.641671     -2.085134     -0.522150
  C      -3.637586     -1.027262     -0.510922
  C      -4.532427     -1.229983      0.705439
  C      -3.709268     -1.156037      1.992343
  C      -2.565960     -2.210561      2.004508
  C      -1.570489     -1.910432      3.180327
  C      -1.121151     -0.439616      3.352586
  C       0.371103     -0.495690      3.710133
  C       0.873322     -1.698430      2.908486
  C      -0.246329     -2.723561      3.115401
  C      -1.801671     -2.031137      0.667765
  C     -11.002644     -0.406879      5.835659
  C     -10.619247     -1.887361      5.819952
  C      -9.132096     -2.081055      5.510905
  N      -8.781516     -3.467599      5.248436
  C      -8.921244     -4.312471      6.432599
  C      -8.171112     -5.634407      6.236282
  C      -8.124713     -5.979802      4.751091
  C      -7.226180     -4.971557      3.973375
  C      -7.703685     -4.933623      2.472409
  C      -9.158575     -4.448769      2.247911
  C      -9.112720     -3.586423      0.979077
  C      -7.751417     -2.895045      1.072300
  C      -6.829924     -4.005408      1.591129
  C      -7.446516     -3.606837      4.668434
  C      -1.442291     -9.991454      9.688662
  C      -1.970567     -8.602649      9.330457
  C      -2.324544     -8.499521      7.835058
  N      -2.937381     -7.258739      7.391538
  C      -4.329635     -7.072554      7.822569
  C      -4.566041     -5.664702      8.359777
  C      -4.125369     -4.637474      7.318714
  C      -2.661801     -4.864001      6.793392
  C      -1.786228     -3.605884      7.111412
  C      -1.938478     -2.978179      8.522531
  C      -0.546726     -2.415532      8.902363
  C       0.289803     -2.517893      7.618201
  C      -0.265592     -3.779674      6.958202
  C      -2.103887     -6.081148      7.566728
  H       0.368749     -0.490811     -3.784013
  H      -1.021247     -1.467605     -4.303676
  H       0.327070     -2.232735     -3.437678
  H      -1.579375     -0.128238     -2.255845
  H      -0.228545     -0.882655     -1.390126
  H      -2.637216     -2.379477     -2.567961
  H      -1.288806     -3.131303     -1.693716
  H      -3.173858     -0.017058     -0.462414
  H      -4.224669     -1.088171     -1.438633
  H      -5.324839     -0.469297      0.718895
  H      -5.006842     -2.216303      0.630721
  H      -3.300111     -0.141989      2.095814
  H      -4.354326     -1.357379      2.851682
  H      -2.118894     -2.238365      4.072390
  H      -1.235397      0.112848      2.410897
  H      -1.709997      0.087847      4.112785
  H       0.897034      0.436462      3.468400
  H       0.499714     -0.692515      4.783594
  H       0.962959     -1.429787      1.846661
  H       1.849392     -2.065016      3.250600
  H      -0.089447     -3.223393      4.078458
  H      -0.263106     -3.505378      2.348590
  H      -1.021280     -2.795631      0.558787
  H      -1.286391     -1.052582      0.738059
  H     -10.418945      0.137230      6.588333
  H     -10.814409      0.053576      4.858245
  H     -12.065166     -0.284030      6.073536
  H     -10.859616     -2.333667      6.793856
  H     -11.203796     -2.418786      5.056577
  H      -8.530299     -1.659420      6.348397
  H      -8.890612     -1.501607      4.607083
  H      -9.992029     -4.511438      6.585020
  H      -8.541481     -3.793565      7.340867
  H      -7.141581     -5.554843      6.604759
  H      -8.668351     -6.429344      6.806709
  H      -7.766245     -7.006204      4.619523
  H      -9.141136     -5.932023      4.343978
  H      -7.618309     -5.964007      2.094299
  H      -9.857325     -5.287228      2.138580
  H      -9.483647     -3.846714      3.102873
  H      -9.140821     -4.224679      0.083805
  H      -9.950365     -2.879807      0.918127
  H      -7.804532     -2.065974      1.791520
  H      -7.410314     -2.483447      0.114558
  H      -5.972266     -3.623065      2.165531
  H      -6.428024     -4.566082      0.737098
  H      -6.674756     -3.509994      5.444440
  H      -7.304994     -2.802296      3.939803
  H      -2.196364    -10.759545      9.477378
  H      -1.182783    -10.049521     10.751889
  H      -0.544478    -10.226485      9.103613
  H      -2.864203     -8.383305      9.932308
  H      -1.213425     -7.846369      9.578565
  H      -1.404814     -8.647574      7.245158
  H      -3.011826     -9.318610      7.572611
  H      -4.606180     -7.816480      8.587057
  H      -4.996970     -7.233456      6.955467
  H      -4.026648     -5.524313      9.307207
  H      -5.633775     -5.537465      8.582491
  H      -4.778410     -4.735343      6.442615
  H      -4.249570     -3.631794      7.735497
  H      -2.094785     -2.855972      6.366891
  H      -2.264795     -3.724351      9.257006
  H      -2.691038     -2.180833      8.518145
  H      -0.604451     -1.388378      9.281486
  H      -0.089693     -3.032016      9.687482
  H       1.366956     -2.574633      7.817714
  H       0.105761     -1.646672      6.974334
  H       0.088536     -4.654472      7.519597
  H       0.038972     -3.897032      5.912517
  H      -1.999501     -5.778620      8.626464
  H      -1.094975     -6.343531      7.227462
  N      -4.423375     -2.540041      4.928472
  H      -4.009199     -2.233024      5.809782
  H      -5.086208     -1.829878      4.623671
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.886309934303
  N      -3.141847     -3.575303      2.277609
  C      -3.057992     -4.549680      1.177985
  C      -2.491759     -5.855828      1.713117
  N      -3.290473     -6.252931      2.904503
  C      -4.509458     -6.993003      2.510331
  C      -5.564820     -6.848625      3.596834
  N      -5.764125     -5.432728      3.972313
  Mo     -3.977136     -4.406120      3.936695
  N      -2.697248     -5.117493      5.335638
  C      -1.714585     -6.023786      4.732866
  C      -2.463080     -7.026822      3.867883
  H      -1.125682     -6.586868      5.469703
  H      -0.979599     -5.473510      4.112023
  H      -3.123811     -7.601781      4.530790
  H      -1.788085     -7.720050      3.330791
  H      -6.476576     -7.313485      3.194252
  H      -5.278215     -7.454685      4.480964
  H      -4.904874     -6.534446      1.590372
  H      -4.276416     -8.055430      2.302872
  H      -2.431102     -4.206324      0.346089
  H      -4.051649     -4.740533      0.723676
  H      -1.454597     -5.681436      2.033729
  H      -2.497778     -6.662811      0.956323
  C      -0.421929     -1.209364     -3.478731
  C      -1.128255     -0.960961     -2.142998
  C      -2.001162     -2.162264     -1.735132
  N      -2.742577     -2.065446     -0.481556
  C      -3.784744     -1.045285     -0.458693
  C      -4.657082     -1.267479      0.772324
  C      -3.810555     -1.177359      2.045285
  C      -2.632622     -2.193137      2.045045
  C      -1.642380     -1.866072      3.217293
  C      -1.227194     -0.381446      3.392371
  C       0.267173     -0.405115      3.761471
  C       0.803522     -1.597549      2.957733
  C      -0.296107     -2.652703      3.151460
  C      -1.888462     -1.990937      0.702901
  C     -10.637294     -0.145014      5.710904
  C     -10.337462     -1.646463      5.758373
  C      -8.884005     -1.948231      5.381924
  N      -8.616390     -3.367125      5.189762
  C      -8.741623     -4.138974      6.431385
  C      -8.070230     -5.512406      6.278155
  C      -8.103030     -5.953990      4.813775
  C      -7.198466     -5.025950      3.942702
  C      -7.703378     -5.046906      2.447950
  C      -9.175189     -4.594087      2.219606
  C      -9.161877     -3.775629      0.916307
  C      -7.809787     -3.054482      0.968125
  C      -6.860128     -4.130576      1.514899
  C      -7.316333     -3.605074      4.553981
  C      -1.480516    -10.037179      9.731930
  C      -2.022345     -8.654180      9.359473
  C      -2.341858     -8.550233      7.856440
  N      -2.959810     -7.312371      7.397553
  C      -4.368223     -7.140378      7.805143
  C      -4.626090     -5.730928      8.333507
  C      -4.169459     -4.697351      7.302600
  C      -2.686150     -4.910399      6.807022
  C      -1.823032     -3.647499      7.135514
  C      -1.997170     -3.014858      8.546968
  C      -0.610337     -2.430106      8.935304
  C       0.242378     -2.532381      7.655133
  C      -0.296088     -3.804075      6.993569
  C      -2.135400     -6.125168      7.584554
  H       0.205869     -0.351166     -3.765359
  H      -1.155432     -1.378810     -4.284865
  H       0.226113     -2.100116     -3.420454
  H      -1.759115     -0.059242     -2.220087
  H      -0.377871     -0.764666     -1.358060
  H      -2.737311     -2.352928     -2.538122
  H      -1.356206     -3.059883     -1.671457
  H      -3.357926     -0.013897     -0.422914
  H      -4.379680     -1.130861     -1.384102
  H      -5.467430     -0.519592      0.800632
  H      -5.128842     -2.261313      0.701942
  H      -3.420795     -0.149915      2.140195
  H      -4.421170     -1.381948      2.931527
  H      -2.191779     -2.185854      4.112829
  H      -1.350337      0.171716      2.446421
  H      -1.841360      0.133789      4.146920
  H       0.777497      0.544048      3.531550
  H       0.391916     -0.604581      4.841373
  H       0.892371     -1.319838      1.892568
  H       1.792986     -1.942950      3.298732
  H      -0.131140     -3.161117      4.113319
  H      -0.292263     -3.434349      2.376511
  H      -1.081596     -2.733743      0.585300
  H      -1.393690     -0.998434      0.774593
  H      -9.980990      0.410083      6.401723
  H     -10.477995      0.255892      4.696066
  H     -11.680601      0.059683      5.997982
  H     -10.550615     -2.028907      6.770669
  H     -10.997064     -2.187814      5.058369
  H      -8.210397     -1.509325      6.158958
  H      -8.657088     -1.435443      4.430129
  H      -9.814379     -4.268471      6.654610
  H      -8.287088     -3.587883      7.289868
  H      -7.018492     -5.462229      6.602759
  H      -8.575639     -6.247075      6.924152
  H      -7.794608     -7.003478      4.730921
  H      -9.136878     -5.890812      4.439888
  H      -7.603199     -6.091356      2.103896
  H      -9.863804     -5.451055      2.156035
  H      -9.505060     -3.966393      3.061102
  H      -9.187462     -4.448803      0.040332
  H     -10.019839     -3.088247      0.835166
  H      -7.870283     -2.200755      1.666500
  H      -7.478587     -2.657183     -0.004485
  H      -5.999651     -3.706002      2.053580
  H      -6.449928     -4.715450      0.676165
  H      -6.487891     -3.480969      5.275892
  H      -7.176993     -2.849576      3.765889
  H      -2.219183    -10.823092      9.501736
  H      -1.242809    -10.098321     10.805474
  H      -0.560438    -10.264260      9.167212
  H      -2.937191     -8.446184      9.941911
  H      -1.285389     -7.879888      9.631460
  H      -1.403019     -8.691639      7.286553
  H      -3.011484     -9.383158      7.574107
  H      -4.646139     -7.886945      8.571738
  H      -5.029635     -7.317361      6.932225
  H      -4.111510     -5.585047      9.298719
  H      -5.704176     -5.609202      8.530169
  H      -4.818028     -4.795294      6.422500
  H      -4.312667     -3.685644      7.704818
  H      -2.132443     -2.897888      6.387876
  H      -2.324380     -3.764468      9.285171
  H      -2.768192     -2.230095      8.531101
  H      -0.681062     -1.398833      9.313902
  H      -0.150735     -3.038635      9.731420
  H       1.323567     -2.572579      7.862661
  H       0.056104     -1.663548      6.998546
  H       0.062665     -4.678946      7.563362
  H       0.023504     -3.928020      5.948063
  H      -2.042990     -5.815382      8.647042
  H      -1.114813     -6.379584      7.264440
  N      -4.400315     -2.653094      4.989009
  H      -3.984759     -2.384065      5.877217
  H      -5.071849     -1.938480      4.722552
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.889815762294
  N      -3.162347     -3.565382      2.301626
  C      -3.072288     -4.541133      1.201152
  C      -2.492481     -5.840525      1.728867
  N      -3.268180     -6.249111      2.933388
  C      -4.487774     -7.009077      2.569102
  C      -5.525791     -6.849038      3.667187
  N      -5.736888     -5.422143      3.983075
  Mo     -3.969301     -4.387426      3.974355
  N      -2.681629     -5.101392      5.358189
  C      -1.683240     -5.990996      4.755974
  C      -2.414363     -7.004340      3.890469
  H      -1.091339     -6.542892      5.498744
  H      -0.951272     -5.429114      4.143047
  H      -3.060654     -7.600260      4.548797
  H      -1.729959     -7.677411      3.341478
  H      -6.441478     -7.340660      3.302570
  H      -5.215296     -7.410840      4.570822
  H      -4.893926     -6.574202      1.642873
  H      -4.243998     -8.072148      2.381461
  H      -2.452244     -4.189533      0.368541
  H      -4.065189     -4.734260      0.748376
  H      -1.452193     -5.665206      2.037620
  H      -2.505983     -6.649035      0.974975
  C      -0.509460     -1.097098     -3.440713
  C      -1.215285     -0.879223     -2.101275
  C      -2.075486     -2.094187     -1.712654
  N      -2.810772     -2.028075     -0.454591
  C      -3.865603     -1.021677     -0.415314
  C      -4.718851     -1.242886      0.828053
  C      -3.852970     -1.162429      2.085948
  C      -2.673342     -2.169115      2.067546
  C      -1.675695     -1.848376      3.227940
  C      -1.191697     -0.379082      3.358552
  C       0.289447     -0.466260      3.764624
  C       0.783057     -1.703873      3.003432
  C      -0.370401     -2.700774      3.193386
  C      -1.944326     -1.962083      0.720351
  C     -10.614516     -0.092190      5.554880
  C     -10.303995     -1.588029      5.640522
  C      -8.864285     -1.895381      5.225420
  N      -8.585563     -3.318564      5.100913
  C      -8.676828     -4.022384      6.385865
  C      -8.002726     -5.400086      6.291373
  C      -8.047775     -5.914194      4.852595
  C      -7.170482     -5.019094      3.932267
  C      -7.679017     -5.120051      2.451339
  C      -9.165355     -4.718096      2.223302
  C      -9.185951     -3.952645      0.889553
  C      -7.853777     -3.192926      0.904461
  C      -6.868975     -4.223561      1.473995
  C      -7.288732     -3.569981      4.464404
  C      -1.528419    -10.082957      9.672287
  C      -2.071337     -8.695463      9.325694
  C      -2.376738     -8.557269      7.823924
  N      -2.979736     -7.305420      7.385562
  C      -4.383373     -7.123823      7.803790
  C      -4.619571     -5.718349      8.348105
  C      -4.148766     -4.678333      7.331108
  C      -2.670121     -4.899623      6.835369
  C      -1.784747     -3.659624      7.176465
  C      -1.924059     -3.054760      8.604217
  C      -0.524732     -2.487112      8.971665
  C       0.302127     -2.578878      7.673849
  C      -0.263991     -3.831255      7.000185
  C      -2.138579     -6.134164      7.590474
  H       0.110077     -0.230488     -3.717379
  H      -1.240297     -1.261237     -4.249788
  H       0.147695     -1.981703     -3.401320
  H      -1.852801      0.019137     -2.159094
  H      -0.466929     -0.686846     -1.313870
  H      -2.811487     -2.278688     -2.516831
  H      -1.423522     -2.987668     -1.668648
  H      -3.452357      0.015466     -0.392875
  H      -4.469700     -1.116956     -1.333013
  H      -5.521985     -0.488386      0.872252
  H      -5.206078     -2.227756      0.758607
  H      -3.456206     -0.136872      2.171405
  H      -4.441129     -1.356462      2.990394
  H      -2.246692     -2.101590      4.131083
  H      -1.266124      0.147139      2.392234
  H      -1.798800      0.191469      4.077304
  H       0.852831      0.450172      3.529125
  H       0.377605     -0.645027      4.851553
  H       0.907574     -1.455676      1.934687
  H       1.748285     -2.087146      3.370191
  H      -0.245966     -3.208480      4.161457
  H      -0.395250     -3.490471      2.428048
  H      -1.138425     -2.702797      0.590176
  H      -1.442648     -0.972845      0.791639
  H      -9.939709      0.490867      6.202789
  H     -10.492163      0.277926      4.523873
  H     -11.647438      0.120342      5.869847
  H     -10.482746     -1.940764      6.669891
  H     -10.983895     -2.156523      4.982971
  H      -8.166134     -1.406124      5.949491
  H      -8.677215     -1.433556      4.239937
  H      -9.741704     -4.139407      6.646998
  H      -8.202673     -3.423143      7.199806
  H      -6.948443     -5.329526      6.602984
  H      -8.494381     -6.103362      6.980878
  H      -7.722135     -6.962594      4.811281
  H      -9.085766     -5.887541      4.486132
  H      -7.554452     -6.174404      2.152942
  H      -9.833153     -5.593114      2.210190
  H      -9.499785     -4.063383      3.043816
  H      -9.198453     -4.659676      0.040916
  H     -10.064734     -3.296384      0.786451
  H      -7.932168     -2.322756      1.580403
  H      -7.538848     -2.809034     -0.078061
  H      -6.009067     -3.758755      1.978875
  H      -6.454844     -4.830702      0.653195
  H      -6.447363     -3.386483      5.159342
  H      -7.170943     -2.855332      3.634405
  H      -2.260037    -10.867351      9.417730
  H      -1.299376    -10.171558     10.745159
  H      -0.602671    -10.297248      9.112644
  H      -2.991126     -8.501700      9.904904
  H      -1.342605     -7.923421      9.624089
  H      -1.435658     -8.698091      7.258195
  H      -3.049287     -9.379156      7.518164
  H      -4.661478     -7.875888      8.564361
  H      -5.054385     -7.284696      6.935656
  H      -4.106512     -5.592693      9.316697
  H      -5.695679     -5.581760      8.544484
  H      -4.806322     -4.750770      6.454650
  H      -4.279418     -3.667351      7.738276
  H      -2.093984     -2.887299      6.453580
  H      -2.240948     -3.816022      9.334280
  H      -2.692860     -2.268454      8.620326
  H      -0.576510     -1.462971      9.370387
  H      -0.055147     -3.111767      9.748620
  H       1.386287     -2.631313      7.858034
  H       0.114651     -1.697994      7.034114
  H       0.094335     -4.721564      7.545698
  H       0.035383     -3.942560      5.948122
  H      -2.032106     -5.840411      8.656833
  H      -1.122987     -6.399086      7.265827
  N      -4.364310     -2.656097      5.035244
  H      -3.945978     -2.407054      5.928159
  H      -5.033182     -1.930794      4.782352
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.891113725242
  N      -3.172450     -3.569096      2.340188
  C      -3.076529     -4.537469      1.235028
  C      -2.488557     -5.833458      1.749910
  N      -3.251616     -6.260264      2.953418
  C      -4.476062     -7.016806      2.602499
  C      -5.495559     -6.837090      3.711016
  N      -5.702097     -5.403989      3.983174
  Mo     -3.947966     -4.381092      4.026947
  N      -2.658195     -5.131734      5.384472
  C      -1.660856     -6.012194      4.771067
  C      -2.389127     -7.017452      3.897669
  H      -1.069449     -6.566747      5.510577
  H      -0.929218     -5.442074      4.167819
  H      -3.031909     -7.628547      4.544431
  H      -1.705801     -7.677490      3.333472
  H      -6.420807     -7.338955      3.384077
  H      -5.165860     -7.363349      4.626911
  H      -4.881651     -6.589137      1.674014
  H      -4.233896     -8.081070      2.422798
  H      -2.460278     -4.173587      0.405166
  H      -4.069596     -4.726407      0.783367
  H      -1.448333     -5.662758      2.059583
  H      -2.502689     -6.636816      0.991666
  C      -0.618217     -1.056904     -3.404238
  C      -1.327989     -0.855800     -2.067532
  C      -2.150573     -2.093286     -1.674417
  N      -2.882367     -2.047805     -0.414742
  C      -3.965217     -1.073575     -0.380813
  C      -4.800954     -1.284919      0.874473
  C      -3.926182     -1.178055      2.120318
  C      -2.728548     -2.151719      2.100976
  C      -1.736772     -1.811957      3.251949
  C      -1.338770     -0.322235      3.444228
  C       0.142813     -0.347077      3.847643
  C       0.702734     -1.506733      3.016822
  C      -0.388557     -2.579396      3.144269
  C      -2.009995     -1.948698      0.750479
  C     -10.556840     -0.009758      5.376658
  C     -10.252392     -1.501511      5.498330
  C      -8.826254     -1.829065      5.061411
  N      -8.547951     -3.255381      4.995023
  C      -8.619959     -3.896924      6.313600
  C      -7.952509     -5.280289      6.274184
  C      -7.999749     -5.850325      4.860355
  C      -7.132718     -4.991905      3.904187
  C      -7.636773     -5.159455      2.437431
  C      -9.131373     -4.795146      2.206002
  C      -9.173735     -4.093056      0.841223
  C      -7.858951     -3.306548      0.820257
  C      -6.848372     -4.293753      1.420267
  C      -7.248594     -3.524983      4.373218
  C      -1.614927    -10.162586      9.652058
  C      -2.131811     -8.763332      9.326222
  C      -2.446491     -8.601127      7.830326
  N      -3.012448     -7.327712      7.409122
  C      -4.399046     -7.101052      7.855689
  C      -4.571666     -5.690983      8.406036
  C      -4.079326     -4.666426      7.385376
  C      -2.622638     -4.932300      6.868728
  C      -1.688560     -3.732072      7.199428
  C      -1.807313     -3.100273      8.616865
  C      -0.390249     -2.575626      8.973313
  C       0.436053     -2.730360      7.682816
  C      -0.177481     -3.971461      7.034025
  C      -2.129154     -6.190517      7.610878
  H      -0.025043     -0.176360     -3.688991
  H      -1.341116     -1.247712     -4.212813
  H       0.065357     -1.919634     -3.364744
  H      -1.989135      0.024301     -2.125308
  H      -0.586917     -0.636027     -1.281913
  H      -2.880626     -2.302846     -2.476590
  H      -1.474209     -2.967359     -1.631171
  H      -3.584885     -0.024427     -0.389179
  H      -4.571861     -1.205635     -1.290864
  H      -5.609522     -0.537389      0.915950
  H      -5.283878     -2.270488      0.820598
  H      -3.538613     -0.146617      2.181914
  H      -4.494285     -1.355989      3.040885
  H      -2.273343     -2.133290      4.155087
  H      -1.446300      0.245409      2.505777
  H      -1.976987      0.177495      4.186718
  H       0.654179      0.610941      3.672887
  H       0.240839     -0.585604      4.921835
  H       0.807032     -1.187294      1.965629
  H       1.691126     -1.852114      3.354167
  H      -0.223600     -3.155477      4.064734
  H      -0.381651     -3.305155      2.320039
  H      -1.188778     -2.672066      0.626698
  H      -1.524463     -0.951680      0.802039
  H      -9.867076      0.589796      5.990593
  H     -10.454611      0.331853      4.335123
  H     -11.579609      0.221546      5.705892
  H     -10.412308     -1.825853      6.538850
  H     -10.950006     -2.085945      4.875671
  H      -8.109113     -1.306024      5.741863
  H      -8.661332     -1.412712      4.052887
  H      -9.678525     -3.991451      6.601623
  H      -8.128479     -3.261729      7.087480
  H      -6.899186     -5.202466      6.583138
  H      -8.442951     -5.952150      6.993943
  H      -7.665808     -6.896862      4.853295
  H      -9.038293     -5.850110      4.497280
  H      -7.498450     -6.221245      2.180969
  H      -9.786454     -5.677375      2.247753
  H      -9.464759     -4.105100      2.997293
  H      -9.172618     -4.836645      0.025981
  H     -10.067156     -3.464678      0.709532
  H      -7.954150     -2.418633      1.468856
  H      -7.557036     -2.943161     -0.172643
  H      -5.988957     -3.794754      1.892535
  H      -6.430302     -4.927410      0.622562
  H      -6.410805     -3.305180      5.059590
  H      -7.127447     -2.840286      3.518929
  H      -2.361286    -10.930199      9.394690
  H      -1.378265    -10.272895     10.719826
  H      -0.699305    -10.391844      9.084373
  H      -3.039860     -8.555417      9.916959
  H      -1.387811     -8.008582      9.628176
  H      -1.517853     -8.769007      7.253739
  H      -3.145545     -9.399012      7.522998
  H      -4.685199     -7.844884      8.619824
  H      -5.092931     -7.235245      7.002631
  H      -4.042004     -5.589501      9.367239
  H      -5.637263     -5.512205      8.619092
  H      -4.760374     -4.701444      6.524595
  H      -4.165708     -3.650582      7.792221
  H      -1.953338     -2.953629      6.466076
  H      -2.150930     -3.836100      9.358810
  H      -2.551230     -2.291570      8.618659
  H      -0.402910     -1.543572      9.350598
  H       0.053166     -3.198386      9.765518
  H       1.515727     -2.818010      7.871189
  H       0.287558     -1.859278      7.020492
  H       0.139040     -4.864793      7.598365
  H       0.123631     -4.119735      5.989424
  H      -1.994102     -5.906500      8.676712
  H      -1.127540     -6.490934      7.279313
  N      -4.275481     -2.677459      5.111663
  H      -3.848132     -2.468678      6.011602
  H      -4.913287     -1.916961      4.875959
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.892210895989
  N      -3.231758     -3.537791      2.341404
  C      -3.130350     -4.504441      1.239833
  C      -2.518286     -5.787772      1.754465
  N      -3.262820     -6.228349      2.958516
  C      -4.474923     -7.001846      2.617202
  C      -5.485750     -6.819803      3.731560
  N      -5.710576     -5.387087      3.977192
  Mo     -3.979136     -4.344250      4.043613
  N      -2.682011     -5.097449      5.395319
  C      -1.672632     -5.952865      4.772212
  C      -2.384779     -6.967411      3.896836
  H      -1.065052     -6.497738      5.504752
  H      -0.958016     -5.363621      4.167281
  H      -3.014015     -7.592904      4.542395
  H      -1.690748     -7.613948      3.329876
  H      -6.407554     -7.343154      3.432998
  H      -5.131911     -7.316740      4.653771
  H      -4.888063     -6.588301      1.686615
  H      -4.218477     -8.064358      2.446202
  H      -2.524451     -4.132961      0.405675
  H      -4.124958     -4.708011      0.798485
  H      -1.479857     -5.600768      2.060192
  H      -2.520425     -6.590855      0.995458
  C      -0.573685     -1.067375     -3.382521
  C      -1.288686     -0.853045     -2.052408
  C      -2.149166     -2.069138     -1.674471
  N      -2.890055     -2.012735     -0.420632
  C      -3.944638     -1.010821     -0.392847
  C      -4.795300     -1.202029      0.853749
  C      -3.929832     -1.128650      2.106932
  C      -2.755380     -2.127994      2.098972
  C      -1.762673     -1.792273      3.250946
  C      -1.262921     -0.325333      3.356951
  C       0.197384     -0.431016      3.815208
  C       0.696061     -1.679336      3.081796
  C      -0.474303     -2.660106      3.234639
  C      -2.024913     -1.943838      0.750707
  C     -10.566498      0.001513      5.374968
  C     -10.254552     -1.486099      5.510450
  C      -8.843323     -1.816967      5.032196
  N      -8.556084     -3.243023      4.992367
  C      -8.578998     -3.850202      6.328653
  C      -7.917009     -5.236153      6.300630
  C      -7.995437     -5.828062      4.899654
  C      -7.147582     -4.989754      3.906066
  C      -7.664270     -5.203363      2.451641
  C      -9.151135     -4.817624      2.208834
  C      -9.181181     -4.180061      0.813644
  C      -7.854267     -3.418887      0.761229
  C      -6.862241     -4.401657      1.397416
  C      -7.270799     -3.515074      4.343654
  C      -1.545028    -10.178893      9.578551
  C      -2.091533     -8.786112      9.282029
  C      -2.415830     -8.602888      7.790769
  N      -2.999164     -7.330232      7.393621
  C      -4.385743     -7.127395      7.848331
  C      -4.571027     -5.729320      8.421581
  C      -4.094292     -4.684809      7.415278
  C      -2.641401     -4.922279      6.885110
  C      -1.728282     -3.713524      7.235577
  C      -1.809838     -3.155727      8.685455
  C      -0.399985     -2.597955      9.010505
  C       0.377950     -2.663334      7.685066
  C      -0.218704     -3.891770      6.998534
  C      -2.130279     -6.186445      7.610022
  H       0.045012     -0.202929     -3.659288
  H      -1.293049     -1.235905     -4.198003
  H       0.086111     -1.947307     -3.341585
  H      -1.922640      0.045936     -2.110505
  H      -0.549132     -0.658727     -1.259774
  H      -2.877090     -2.253019     -2.483948
  H      -1.498634     -2.961863     -1.631973
  H      -3.538260      0.028038     -0.397743
  H      -4.546730     -1.125458     -1.307723
  H      -5.578203     -0.428410      0.891138
  H      -5.309094     -2.170060      0.788345
  H      -3.512753     -0.108965      2.176035
  H      -4.514276     -1.289648      3.019940
  H      -2.340115     -2.009187      4.159205
  H      -1.297901      0.183693      2.380721
  H      -1.885579      0.267423      4.041394
  H       0.785030      0.473194      3.602044
  H       0.241922     -0.604325      4.903672
  H       0.856981     -1.437663      2.017660
  H       1.644784     -2.071229      3.475224
  H      -0.381575     -3.194016      4.189824
  H      -0.498094     -3.430459      2.454354
  H      -1.226782     -2.690965      0.628863
  H      -1.506978     -0.963675      0.805436
  H      -9.859475      0.612383      5.955652
  H     -10.498800      0.327198      4.326421
  H     -11.577832      0.236693      5.732745
  H     -10.379623     -1.794415      6.559592
  H     -10.971050     -2.082132      4.922377
  H      -8.106278     -1.272006      5.672184
  H      -8.715347     -1.425396      4.008945
  H      -9.625485     -3.932165      6.658279
  H      -8.056988     -3.197253      7.065800
  H      -6.857953     -5.159555      6.586980
  H      -8.395023     -5.893180      7.041429
  H      -7.661412     -6.872980      4.901653
  H      -9.042121     -5.836669      4.563711
  H      -7.553788     -6.276899      2.235424
  H      -9.826451     -5.679834      2.297231
  H      -9.462215     -4.081056      2.964371
  H      -9.191054     -4.959961      0.034163
  H     -10.063004     -3.543964      0.650677
  H      -7.933853     -2.508043      1.377665
  H      -7.548049     -3.096559     -0.243838
  H      -5.987760     -3.905594      1.843955
  H      -6.465001     -5.077662      0.624954
  H      -6.425133     -3.273382      5.010406
  H      -7.173573     -2.846357      3.475448
  H      -2.274616    -10.956847      9.307986
  H      -1.303024    -10.306326     10.642452
  H      -0.627055    -10.378140      9.005140
  H      -2.999139     -8.607273      9.881341
  H      -1.361802     -8.022429      9.594167
  H      -1.488837     -8.749546      7.207420
  H      -3.105741     -9.404188      7.473423
  H      -4.662081     -7.886302      8.600162
  H      -5.079005     -7.252985      6.994222
  H      -4.038547     -5.638779      9.381238
  H      -5.636518     -5.564396      8.642215
  H      -4.782332     -4.706223      6.560019
  H      -4.187878     -3.677489      7.842056
  H      -2.045389     -2.906579      6.554812
  H      -2.095279     -3.938528      9.402431
  H      -2.581146     -2.377094      8.757398
  H      -0.432075     -1.586288      9.436706
  H       0.095455     -3.239935      9.754251
  H       1.465936     -2.720431      7.827570
  H       0.174378     -1.768455      7.073892
  H       0.150639     -4.799953      7.502061
  H       0.044511     -3.974519      5.937056
  H      -1.995952     -5.916757      8.679355
  H      -1.125272     -6.470946      7.276562
  N      -4.298217     -2.645854      5.126652
  H      -3.884667     -2.451585      6.036833
  H      -4.902504     -1.863318      4.877176
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.892813014690
  N      -3.182128     -3.564400      2.373831
  C      -3.081277     -4.531346      1.273977
  C      -2.474169     -5.817994      1.793789
  N      -3.226863     -6.257694      2.990970
  C      -4.437476     -7.027203      2.641050
  C      -5.458730     -6.835027      3.746676
  N      -5.679711     -5.400542      3.981375
  Mo     -3.942370     -4.368845      4.071592
  N      -2.657918     -5.129072      5.435942
  C      -1.648208     -5.982884      4.815164
  C      -2.356678     -6.996944      3.934233
  H      -1.039854     -6.528388      5.547431
  H      -0.934019     -5.392570      4.209915
  H      -2.988248     -7.621421      4.578696
  H      -1.657564     -7.646223      3.375388
  H      -6.380040     -7.358958      3.449285
  H      -5.108689     -7.326438      4.673887
  H      -4.842054     -6.615887      1.705965
  H      -4.185996     -8.092160      2.476345
  H      -2.472210     -4.165990      0.440554
  H      -4.075878     -4.735636      0.832666
  H      -1.437467     -5.629222      2.104883
  H      -2.469057     -6.619034      1.031349
  C      -0.783738     -0.891560     -3.404034
  C      -1.464040     -0.729534     -2.047876
  C      -2.259581     -1.988609     -1.665474
  N      -2.963367     -1.985630     -0.388439
  C      -4.059752     -1.032454     -0.309574
  C      -4.862550     -1.287196      0.957756
  C      -3.962736     -1.190701      2.185374
  C      -2.748567     -2.143345      2.128643
  C      -1.733379     -1.781485      3.259072
  C      -1.257622     -0.306436      3.342695
  C       0.203380     -0.384697      3.805303
  C       0.725061     -1.628172      3.079466
  C      -0.428832     -2.627314      3.237965
  C      -2.068397     -1.903478      0.760584
  C     -10.495421      0.073823      5.193670
  C     -10.205591     -1.415279      5.364396
  C      -8.789329     -1.772745      4.918729
  N      -8.516258     -3.202989      4.919729
  C      -8.561473     -3.777859      6.269152
  C      -7.922621     -5.175446      6.281794
  C      -7.987293     -5.797338      4.892441
  C      -7.113611     -4.994085      3.888367
  C      -7.622534     -5.235037      2.432608
  C      -9.118484     -4.891597      2.182701
  C      -9.164423     -4.285494      0.773727
  C      -7.863781     -3.481750      0.710279
  C      -6.843139     -4.418665      1.370688
  C      -7.228938     -3.507588      4.288304
  C      -1.653412    -10.226656      9.631677
  C      -2.168644     -8.821989      9.332201
  C      -2.477921     -8.632393      7.837716
  N      -3.025227     -7.345286      7.435144
  C      -4.412678     -7.106041      7.871062
  C      -4.574710     -5.703081      8.443383
  C      -4.058746     -4.669056      7.445493
  C      -2.610740     -4.949079      6.919807
  C      -1.665417     -3.758335      7.254000
  C      -1.719477     -3.183685      8.698438
  C      -0.295782     -2.648980      9.001028
  C       0.467625     -2.749156      7.669379
  C      -0.162006     -3.973918      7.005572
  C      -2.129661     -6.221955      7.652376
  H      -0.213853      0.005059     -3.684487
  H      -1.521930     -1.079508     -4.198434
  H      -0.084397     -1.741576     -3.397793
  H      -2.137759      0.141656     -2.071000
  H      -0.707290     -0.518075     -1.275918
  H      -3.004868     -2.189470     -2.454959
  H      -1.569691     -2.852444     -1.659082
  H      -3.700257      0.023681     -0.305331
  H      -4.686123     -1.157105     -1.207075
  H      -5.680872     -0.553845      1.031225
  H      -5.325393     -2.282059      0.891441
  H      -3.589665     -0.154847      2.258328
  H      -4.519541     -1.392880      3.107748
  H      -2.287393     -2.000535      4.180838
  H      -1.298090      0.186581      2.358409
  H      -1.889143      0.287238      4.018675
  H       0.776271      0.528220      3.587412
  H       0.248349     -0.551796      4.895419
  H       0.883105     -1.391059      2.013960
  H       1.679328     -2.001638      3.478318
  H      -0.322724     -3.157611      4.194470
  H      -0.441706     -3.399898      2.459246
  H      -1.244875     -2.614783      0.600249
  H      -1.591440     -0.902544      0.819964
  H      -9.790731      0.686055      5.776140
  H     -10.404012      0.377282      4.140006
  H     -11.510657      0.327381      5.528062
  H     -10.353196     -1.699997      6.417401
  H     -10.919030     -2.013330      4.774570
  H      -8.057855     -1.219910      5.557841
  H      -8.640680     -1.408808      3.888024
  H      -9.613156     -3.836030      6.588043
  H      -8.036418     -3.115881      6.996329
  H      -6.867703     -5.110962      6.585183
  H      -8.426297     -5.808467      7.026646
  H      -7.666344     -6.846023      4.923676
  H      -9.029725     -5.799586      4.542875
  H      -7.483468     -6.307592      2.223618
  H      -9.771073     -5.769140      2.288882
  H      -9.448581     -4.146826      2.920966
  H      -9.144985     -5.082080      0.011098
  H     -10.065753     -3.681093      0.595381
  H      -7.975893     -2.561193      1.306667
  H      -7.566565     -3.173841     -0.302340
  H      -5.991539     -3.884978      1.817744
  H      -6.418029     -5.090888      0.609931
  H      -6.389066     -3.261839      4.961594
  H      -7.117360     -2.864103      3.403604
  H      -2.396686    -10.988856      9.352789
  H      -1.424780    -10.358865     10.698284
  H      -0.733964    -10.442404      9.066356
  H      -3.076878     -8.624712      9.924834
  H      -1.423647     -8.074752      9.648445
  H      -1.550316     -8.802392      7.261580
  H      -3.186978     -9.415384      7.516807
  H      -4.720406     -7.857770      8.618111
  H      -5.094301     -7.214714      7.004918
  H      -4.052526     -5.626112      9.409789
  H      -5.639193     -5.514051      8.649718
  H      -4.739249     -4.663077      6.583428
  H      -4.123157     -3.663955      7.883562
  H      -1.970055     -2.950547      6.568126
  H      -2.010037     -3.953808      9.427195
  H      -2.473436     -2.388039      8.771656
  H      -0.304792     -1.629500      9.410204
  H       0.194614     -3.288712      9.750392
  H       1.555630     -2.829468      7.803261
  H       0.277511     -1.858227      7.047064
  H       0.192506     -4.883611      7.517070
  H       0.088435     -4.073312      5.941686
  H      -1.996251     -5.953275      8.721482
  H      -1.129707     -6.531120      7.322277
  N      -4.275255     -2.661013      5.148729
  H      -3.918154     -2.487405      6.086475
  H      -4.812098     -1.845364      4.856753
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.893767813805
  N      -3.217992     -3.544836      2.368904
  C      -3.121792     -4.517971      1.271513
  C      -2.498899     -5.801452      1.786349
  N      -3.229771     -6.244109      2.997528
  C      -4.443846     -7.023570      2.673139
  C      -5.449529     -6.825053      3.794544
  N      -5.674429     -5.386874      4.012864
  Mo     -3.939319     -4.349895      4.084753
  N      -2.633074     -5.105875      5.433680
  C      -1.623597     -5.948588      4.796167
  C      -2.336141     -6.972907      3.929127
  H      -0.993206     -6.485046      5.518306
  H      -0.927392     -5.352264      4.174231
  H      -2.948476     -7.602699      4.588196
  H      -1.637547     -7.617851      3.362947
  H      -6.373281     -7.359457      3.523462
  H      -5.077182     -7.303309      4.720987
  H      -4.867821     -6.622646      1.741416
  H      -4.191959     -8.089490      2.513254
  H      -2.526333     -4.152753      0.428072
  H      -4.119634     -4.734458      0.842896
  H      -1.457830     -5.602079      2.077847
  H      -2.498469     -6.603326      1.023321
  C      -0.662227     -0.954657     -3.378864
  C      -1.386295     -0.772329     -2.046407
  C      -2.184567     -2.031046     -1.665211
  N      -2.927853     -2.010410     -0.409615
  C      -4.034677     -1.064323     -0.379651
  C      -4.875649     -1.307140      0.866863
  C      -4.016126     -1.181802      2.122457
  C      -2.789035     -2.124469      2.116452
  C      -1.806478     -1.741376      3.272125
  C      -1.406933     -0.247672      3.409397
  C       0.044298     -0.269782      3.911401
  C       0.648463     -1.458709      3.156451
  C      -0.458047     -2.519895      3.245988
  C      -2.069288     -1.899286      0.766088
  C     -10.486112      0.123254      5.118553
  C     -10.184313     -1.357718      5.343360
  C      -8.777175     -1.727852      4.876465
  N      -8.493006     -3.155491      4.936639
  C      -8.492903     -3.670372      6.311145
  C      -7.855213     -5.069131      6.364150
  C      -7.956632     -5.750302      5.003115
  C      -7.112753     -4.988562      3.941968
  C      -7.665566     -5.293035      2.511953
  C      -9.154978     -4.908663      2.277262
  C      -9.215665     -4.384170      0.834964
  C      -7.890014     -3.630106      0.694513
  C      -6.886226     -4.563916      1.385177
  C      -7.225415     -3.484117      4.274069
  C      -1.696227    -10.307846      9.505121
  C      -2.199741     -8.890809      9.237773
  C      -2.491701     -8.659183      7.744957
  N      -3.020708     -7.355258      7.370044
  C      -4.413489     -7.112056      7.792673
  C      -4.573082     -5.722568      8.402069
  C      -4.031781     -4.664614      7.442826
  C      -2.582448     -4.952097      6.916301
  C      -1.623976     -3.774909      7.267123
  C      -1.676353     -3.210850      8.716945
  C      -0.246526     -2.694045      9.028980
  C       0.522221     -2.796189      7.699143
  C      -0.121172     -4.008783      7.023972
  C      -2.114583     -6.245352      7.620575
  H      -0.091752     -0.056687     -3.658953
  H      -1.375104     -1.165265     -4.192371
  H       0.044981     -1.798668     -3.333506
  H      -2.066351      0.093233     -2.107450
  H      -0.654497     -0.541204     -1.254774
  H      -2.905125     -2.251189     -2.473548
  H      -1.487895     -2.889535     -1.622483
  H      -3.683124     -0.004533     -0.380128
  H      -4.634059     -1.207303     -1.294005
  H      -5.703972     -0.580910      0.902140
  H      -5.324639     -2.310513      0.803141
  H      -3.660253     -0.139521      2.196110
  H      -4.606384     -1.382094      3.023455
  H      -2.357175     -2.019636      4.180724
  H      -1.444930      0.272720      2.438305
  H      -2.084228      0.295082      4.085463
  H       0.576190      0.678985      3.741817
  H       0.068699     -0.475190      4.997332
  H       0.823334     -1.174863      2.104121
  H       1.609852     -1.799388      3.570538
  H      -0.345196     -3.085553      4.182628
  H      -0.414117     -3.258889      2.433720
  H      -1.233445     -2.606382      0.644846
  H      -1.606078     -0.891568      0.823816
  H      -9.769072      0.761959      5.658509
  H     -10.422586      0.383564      4.049925
  H     -11.495397      0.385634      5.468331
  H     -10.303188     -1.598426      6.412093
  H     -10.910266     -1.983074      4.796781
  H      -8.032703     -1.141507      5.470022
  H      -8.658894     -1.412028      3.825404
  H      -9.534430     -3.713074      6.667233
  H      -7.942732     -2.977328      6.990962
  H      -6.791736     -4.993595      6.637840
  H      -8.341069     -5.670522      7.147209
  H      -7.630660     -6.797859      5.068923
  H      -9.009013     -5.767270      4.681653
  H      -7.571320     -6.381071      2.359489
  H      -9.835634     -5.754685      2.450953
  H      -9.440601     -4.109261      2.977663
  H      -9.241596     -5.225067      0.119739
  H     -10.101028     -3.758693      0.642470
  H      -7.955090     -2.672381      1.239167
  H      -7.608192     -3.393256     -0.342467
  H      -6.007903     -4.036086      1.782796
  H      -6.503341     -5.292165      0.653026
  H      -6.362631     -3.202288      4.906186
  H      -7.152831     -2.885546      3.353663
  H      -2.441468    -11.058107      9.195425
  H      -1.482258    -10.470150     10.571973
  H      -0.769631    -10.513044      8.944910
  H      -3.114309     -8.703425      9.825839
  H      -1.452002     -8.156992      9.581159
  H      -1.558726     -8.824391      7.174059
  H      -3.206864     -9.425990      7.396953
  H      -4.740006     -7.880792      8.515336
  H      -5.084117     -7.192280      6.913384
  H      -4.063445     -5.677673      9.378267
  H      -5.639909     -5.530072      8.598077
  H      -4.705195     -4.617602      6.575533
  H      -4.082870     -3.675123      7.918688
  H      -1.917099     -2.958373      6.585770
  H      -1.977869     -3.984387      9.439407
  H      -2.420883     -2.405518      8.794911
  H      -0.245969     -1.674959      9.442367
  H       0.233558     -3.343166      9.778525
  H       1.609579     -2.893075      7.837739
  H       0.346699     -1.897749      7.080310
  H       0.218963     -4.928208      7.530691
  H       0.132987     -4.102406      5.959047
  H      -1.986908     -6.003871      8.696953
  H      -1.114437     -6.555243      7.285973
  N      -4.261014     -2.642996      5.174727
  H      -3.932628     -2.493255      6.126083
  H      -4.771192     -1.811792      4.881405
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.894540316111
  N      -3.229637     -3.521150      2.395325
  C      -3.118141     -4.483850      1.291647
  C      -2.487446     -5.765896      1.798104
  N      -3.221557     -6.228916      2.998527
  C      -4.430516     -7.010120      2.659804
  C      -5.444288     -6.813292      3.773627
  N      -5.672195     -5.374803      3.984789
  Mo     -3.946222     -4.339140      4.106906
  N      -2.655453     -5.120518      5.458306
  C      -1.633033     -5.940185      4.811214
  C      -2.330812     -6.960956      3.928663
  H      -0.995983     -6.476544      5.526706
  H      -0.944014     -5.326009      4.199014
  H      -2.943037     -7.602035      4.576869
  H      -1.623484     -7.594764      3.361452
  H      -6.366933     -7.350099      3.503299
  H      -5.073666     -7.286188      4.702546
  H      -4.845443     -6.608146      1.725030
  H      -4.174757     -8.074713      2.500405
  H      -2.518772     -4.103591      0.456486
  H      -4.110700     -4.704493      0.853824
  H      -1.450289     -5.560422      2.098751
  H      -2.473954     -6.558472      1.026252
  C      -0.728624     -0.996863     -3.378972
  C      -1.435848     -0.800334     -2.039937
  C      -2.239508     -2.050018     -1.641882
  N      -2.967606     -2.014948     -0.378394
  C      -4.067543     -1.061868     -0.343626
  C      -4.894449     -1.286242      0.915751
  C      -4.019311     -1.153866      2.159059
  C      -2.798395     -2.102875      2.143999
  C      -1.795379     -1.724197      3.277867
  C      -1.384862     -0.232972      3.404041
  C       0.071789     -0.266172      3.886790
  C       0.657334     -1.457383      3.120903
  C      -0.454476     -2.512584      3.220919
  C      -2.093054     -1.899356      0.784599
  C     -10.459517      0.150398      5.069563
  C     -10.160362     -1.329961      5.298845
  C      -8.759695     -1.706886      4.820192
  N      -8.477159     -3.133884      4.890356
  C      -8.460423     -3.635043      6.269137
  C      -7.833126     -5.038794      6.327341
  C      -7.945736     -5.729343      4.972879
  C      -7.108349     -4.975736      3.904631
  C      -7.664968     -5.292433      2.480763
  C      -9.153082     -4.900993      2.251707
  C      -9.220472     -4.393254      0.804480
  C      -7.889951     -3.651365      0.644651
  C      -6.886633     -4.582100      1.340721
  C      -7.216257     -3.467770      4.217832
  C      -1.641253    -10.326350      9.505478
  C      -2.161026     -8.913408      9.249890
  C      -2.480709     -8.681218      7.763325
  N      -3.022642     -7.380204      7.399999
  C      -4.405876     -7.145809      7.853396
  C      -4.557939     -5.755764      8.460141
  C      -4.040282     -4.697495      7.488549
  C      -2.597818     -4.973877      6.943284
  C      -1.651472     -3.791080      7.300478
  C      -1.685550     -3.263427      8.764312
  C      -0.259502     -2.728312      9.061809
  C       0.485732     -2.787362      7.716436
  C      -0.150208     -3.993707      7.023226
  C      -2.118131     -6.267001      7.640367
  H      -0.155123     -0.105570     -3.672165
  H      -1.451775     -1.207914     -4.182707
  H      -0.027232     -1.845334     -3.336250
  H      -2.109073      0.070440     -2.098382
  H      -0.693541     -0.570152     -1.258359
  H      -2.970886     -2.269544     -2.440195
  H      -1.549546     -2.913522     -1.601343
  H      -3.710185     -0.004420     -0.359392
  H      -4.678927     -1.209879     -1.248709
  H      -5.717681     -0.554969      0.954047
  H      -5.349384     -2.287267      0.868690
  H      -3.657010     -0.112886      2.220559
  H      -4.603477     -1.342909      3.066330
  H      -2.327333     -1.998190      4.199413
  H      -1.430856      0.285236      2.432174
  H      -2.048716      0.316443      4.087550
  H       0.608422      0.678962      3.714208
  H       0.108050     -0.474426      4.970715
  H       0.819678     -1.170820      2.067510
  H       1.621884     -1.805138      3.520157
  H      -0.330962     -3.089868      4.148587
  H      -0.430642     -3.243082      2.399981
  H      -1.268309     -2.619200      0.661605
  H      -1.616700     -0.897559      0.825518
  H      -9.735904      0.789417      5.599419
  H     -10.405092      0.405912      3.999672
  H     -11.464228      0.417894      5.427039
  H     -10.269428     -1.564607      6.369626
  H     -10.893908     -1.955979      4.763862
  H      -8.007562     -1.116167      5.399544
  H      -8.651703     -1.401574      3.765290
  H      -9.496220     -3.664838      6.641335
  H      -7.894573     -2.939688      6.933095
  H      -6.768236     -4.969256      6.595253
  H      -8.318564     -5.631512      7.116879
  H      -7.617585     -6.776621      5.041228
  H      -8.999725     -5.747970      4.657733
  H      -7.581567     -6.381871      2.339369
  H      -9.837842     -5.739785      2.441513
  H      -9.429673     -4.091536      2.944452
  H      -9.258850     -5.241944      0.099664
  H     -10.102237     -3.763565      0.611802
  H      -7.944042     -2.686394      1.177114
  H      -7.615205     -3.429831     -0.397116
  H      -6.002757     -4.055270      1.726420
  H      -6.513688     -5.322531      0.615882
  H      -6.347052     -3.177254      4.837184
  H      -7.154337     -2.880201      3.289542
  H      -2.384440    -11.082282      9.206114
  H      -1.408598    -10.489973     10.567753
  H      -0.722542    -10.522503      8.930048
  H      -3.066424     -8.734496      9.854011
  H      -1.413849     -8.174005      9.581522
  H      -1.557596     -8.841052      7.175578
  H      -3.197574     -9.451288      7.427029
  H      -4.707823     -7.912630      8.588195
  H      -5.098840     -7.235600      6.993119
  H      -4.027512     -5.706281      9.424895
  H      -5.620478     -5.566814      8.678476
  H      -4.729027     -4.655533      6.633245
  H      -4.090449     -3.707429      7.964170
  H      -1.973191     -2.964294      6.644547
  H      -1.958450     -4.059633      9.473139
  H      -2.442789     -2.474598      8.876723
  H      -0.268786     -1.719125      9.497701
  H       0.245545     -3.384683      9.787710
  H       1.576539     -2.868621      7.832494
  H       0.283931     -1.878404      7.123412
  H       0.213943     -4.919582      7.500243
  H       0.085924     -4.055754      5.952668
  H      -1.978783     -6.025883      8.715607
  H      -1.121294     -6.573543      7.295739
  N      -4.267972     -2.651528      5.220235
  H      -3.999757     -2.544882      6.196228
  H      -4.709396     -1.784369      4.916432
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895128645911
  N      -3.240474     -3.528923      2.415861
  C      -3.124201     -4.493884      1.314872
  C      -2.482321     -5.770107      1.820693
  N      -3.207310     -6.239795      3.021933
  C      -4.416227     -7.022744      2.690717
  C      -5.426084     -6.811360      3.805534
  N      -5.652194     -5.369689      3.994256
  Mo     -3.930984     -4.341485      4.139067
  N      -2.643580     -5.136687      5.487240
  C      -1.617141     -5.941189      4.828053
  C      -2.309956     -6.966789      3.947257
  H      -0.965827     -6.470228      5.535381
  H      -0.941447     -5.316471      4.212061
  H      -2.914854     -7.612923      4.597239
  H      -1.599950     -7.594968      3.377616
  H      -6.351348     -7.351899      3.553208
  H      -5.047453     -7.267989      4.738742
  H      -4.830801     -6.629035      1.752844
  H      -4.161581     -8.088694      2.541565
  H      -2.529580     -4.111854      0.477902
  H      -4.115874     -4.723827      0.880266
  H      -1.446010     -5.556350      2.118167
  H      -2.463962     -6.561023      1.047713
  C      -0.843552     -0.868443     -3.356585
  C      -1.541113     -0.710031     -2.007885
  C      -2.318700     -1.981075     -1.626638
  N      -3.034133     -1.982882     -0.355950
  C      -4.152740     -1.054418     -0.294213
  C      -4.958575     -1.314876      0.971403
  C      -4.070877     -1.178064      2.205169
  C      -2.834274     -2.104483      2.164983
  C      -1.828384     -1.718681      3.290943
  C      -1.427647     -0.225688      3.410608
  C       0.024654     -0.251806      3.904541
  C       0.621909     -1.439435      3.142034
  C      -0.484207     -2.501243      3.233267
  C      -2.148958     -1.872063      0.799376
  C     -10.395014      0.223974      4.885608
  C     -10.098291     -1.245678      5.176156
  C      -8.710336     -1.652104      4.686187
  N      -8.431350     -3.075083      4.818886
  C      -8.382698     -3.508183      6.218994
  C      -7.772622     -4.916433      6.330410
  C      -7.913697     -5.665326      5.011393
  C      -7.085608     -4.967399      3.900911
  C      -7.649699     -5.352102      2.498095
  C      -9.131461     -4.949270      2.251241
  C      -9.194125     -4.517384      0.779728
  C      -7.850387     -3.809956      0.577176
  C      -6.861143     -4.718628      1.320470
  C      -7.186875     -3.444479      4.134063
  C      -1.697268    -10.381242      9.494089
  C      -2.196898     -8.959365      9.250476
  C      -2.512718     -8.710229      7.766055
  N      -3.034609     -7.398737      7.413311
  C      -4.413334     -7.147771      7.868813
  C      -4.542046     -5.761615      8.487363
  C      -4.008426     -4.702645      7.526137
  C      -2.575267     -4.997100      6.971953
  C      -1.618427     -3.823898      7.330027
  C      -1.618166     -3.326945      8.804557
  C      -0.185053     -2.800207      9.081041
  C       0.530602     -2.833594      7.719193
  C      -0.124814     -4.020931      7.011776
  C      -2.114541     -6.300740      7.663590
  H      -0.289591      0.038177     -3.638326
  H      -1.570110     -1.077755     -4.157031
  H      -0.126714     -1.704118     -3.336441
  H      -2.229568      0.149595     -2.043181
  H      -0.795717     -0.482072     -1.229254
  H      -3.053979     -2.198073     -2.421526
  H      -1.613481     -2.832545     -1.609252
  H      -3.819188      0.010506     -0.298636
  H      -4.771935     -1.202682     -1.193435
  H      -5.797776     -0.604091      1.029814
  H      -5.389449     -2.326083      0.917123
  H      -3.727514     -0.131147      2.273645
  H      -4.646625     -1.387058      3.114090
  H      -2.352165     -1.992667      4.218063
  H      -1.467389      0.286053      2.435140
  H      -2.098620      0.324468      4.085949
  H       0.558258      0.695661      3.738119
  H       0.052076     -0.461266      4.988142
  H       0.789820     -1.150939      2.090358
  H       1.585258     -1.781772      3.547313
  H      -0.360850     -3.083452      4.157264
  H      -0.454374     -3.227126      2.409340
  H      -1.316907     -2.578437      0.656529
  H      -1.685185     -0.865036      0.849037
  H      -9.657924      0.881996      5.370691
  H     -10.361521      0.430619      3.804836
  H     -11.390437      0.512989      5.250690
  H     -10.185591     -1.429835      6.258283
  H     -10.846194     -1.891301      4.687119
  H      -7.943356     -1.037473      5.219033
  H      -8.623929     -1.398936      3.615883
  H      -9.407731     -3.504431      6.619502
  H      -7.789981     -2.789461      6.832065
  H      -6.703221     -4.849765      6.578787
  H      -8.253009     -5.467151      7.152461
  H      -7.590149     -6.710413      5.119601
  H      -8.972204     -5.689247      4.713557
  H      -7.587109     -6.448233      2.414491
  H      -9.828517     -5.765407      2.487272
  H      -9.394960     -4.100861      2.900496
  H      -9.251320     -5.400539      0.120703
  H     -10.064190     -3.882163      0.557077
  H      -7.885317     -2.817014      1.056357
  H      -7.575283     -3.649627     -0.475046
  H      -5.967561     -4.188236      1.676795
  H      -6.504961     -5.505116      0.637216
  H      -6.304939     -3.119789      4.715969
  H      -7.149212     -2.908451      3.174357
  H      -2.450112    -11.123895      9.187392
  H      -1.468262    -10.557625     10.554614
  H      -0.781218    -10.584907      8.918029
  H      -3.099402     -8.772600      9.855742
  H      -1.439436     -8.233695      9.587924
  H      -1.592257     -8.879002      7.177353
  H      -3.240552     -9.466704      7.423382
  H      -4.726036     -7.915143      8.598140
  H      -5.108961     -7.219153      7.009178
  H      -4.008205     -5.729569      9.450580
  H      -5.600447     -5.557786      8.709980
  H      -4.700261     -4.635867      6.675032
  H      -4.036965     -3.718746      8.016867
  H      -1.958366     -2.984163      6.699721
  H      -1.875840     -4.137173      9.502482
  H      -2.370568     -2.539546      8.951056
  H      -0.182943     -1.799963      9.536126
  H       0.334188     -3.470808      9.782906
  H       1.622816     -2.921636      7.809954
  H       0.320786     -1.911520      7.150502
  H       0.248403     -4.959702      7.454721
  H       0.085419     -4.053718      5.935254
  H      -1.975438     -6.069157      8.740719
  H      -1.121954     -6.619766      7.320595
  N      -4.224653     -2.653213      5.255468
  H      -4.003762     -2.574683      6.246044
  H      -4.617265     -1.764067      4.947098
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895040991440
  N      -3.208216     -3.541845      2.391190
  C      -3.078575     -4.524906      1.306779
  C      -2.447653     -5.795845      1.840936
  N      -3.189041     -6.249213      3.037412
  C      -4.400121     -7.027064      2.703859
  C      -5.421685     -6.789818      3.805033
  N      -5.639229     -5.343214      3.969631
  Mo     -3.909489     -4.329663      4.122257
  N      -2.647912     -5.125074      5.498820
  C      -1.617343     -5.937698      4.856354
  C      -2.306406     -6.970150      3.979808
  H      -0.971711     -6.460431      5.574091
  H      -0.935199     -5.320946      4.239693
  H      -2.921435     -7.604674      4.631665
  H      -1.593640     -7.609040      3.425890
  H      -6.348931     -7.325984      3.552645
  H      -5.055514     -7.235677      4.748556
  H      -4.801104     -6.646191      1.755226
  H      -4.152837     -8.097238      2.575707
  H      -2.469594     -4.158882      0.473566
  H      -4.063039     -4.760932      0.859948
  H      -1.415581     -5.577668      2.149645
  H      -2.418452     -6.595893      1.077893
  C      -0.802252     -0.901549     -3.395415
  C      -1.504325     -0.738518     -2.049346
  C      -2.275994     -2.011470     -1.661951
  N      -2.993831     -2.009008     -0.392738
  C      -4.118048     -1.087508     -0.338722
  C      -4.922456     -1.345865      0.928136
  C      -4.038064     -1.195211      2.161709
  C      -2.800041     -2.120271      2.129572
  C      -1.800882     -1.723024      3.257813
  C      -1.411003     -0.227693      3.368698
  C       0.033650     -0.241737      3.884524
  C       0.649472     -1.428923      3.135867
  C      -0.450680     -2.498066      3.216571
  C      -2.112708     -1.887042      0.764120
  C     -10.378653      0.235313      4.974357
  C     -10.070775     -1.234860      5.251453
  C      -8.692632     -1.634388      4.728825
  N      -8.408418     -3.057794      4.844622
  C      -8.328928     -3.500774      6.239838
  C      -7.721916     -4.911592      6.329290
  C      -7.888052     -5.650289      5.007491
  C      -7.076338     -4.943495      3.890902
  C      -7.670669     -5.326447      2.496809
  C      -9.169925     -4.959130      2.303430
  C      -9.294276     -4.507796      0.842518
  C      -7.978670     -3.763283      0.603745
  C      -6.940050     -4.655231      1.300948
  C      -7.180348     -3.420062      4.127004
  C      -1.652658    -10.393629      9.456698
  C      -2.178056     -8.979818      9.219399
  C      -2.465255     -8.718302      7.731106
  N      -3.011714     -7.415508      7.383369
  C      -4.407264     -7.205124      7.805801
  C      -4.590055     -5.829862      8.436929
  C      -4.057261     -4.743003      7.506397
  C      -2.605728     -4.997510      6.982664
  C      -1.689821     -3.800547      7.372321
  C      -1.705487     -3.346218      8.860322
  C      -0.291241     -2.778633      9.152965
  C       0.424837     -2.747564      7.791275
  C      -0.191168     -3.933052      7.046005
  C      -2.125126     -6.298034      7.667351
  H      -0.252761      0.006526     -3.680582
  H      -1.525931     -1.119515     -4.195901
  H      -0.081334     -1.733216     -3.367587
  H      -2.197591      0.116686     -2.092161
  H      -0.762151     -0.502252     -1.270422
  H      -3.008799     -2.236802     -2.456600
  H      -1.566102     -2.858744     -1.637801
  H      -3.791782     -0.020576     -0.348876
  H      -4.735981     -1.246180     -1.236908
  H      -5.767853     -0.642384      0.981998
  H      -5.340198     -2.361216      0.883734
  H      -3.700810     -0.146442      2.225407
  H      -4.620987     -1.402992      3.066702
  H      -2.324316     -1.995504      4.185658
  H      -1.437281      0.272481      2.386884
  H      -2.094365      0.326114      4.028153
  H       0.563781      0.708102      3.721522
  H       0.044947     -0.446104      4.968898
  H       0.830415     -1.144048      2.085598
  H       1.608780     -1.762940      3.556947
  H      -0.334510     -3.076495      4.143643
  H      -0.405996     -3.226551      2.396308
  H      -1.275961     -2.587671      0.625984
  H      -1.657600     -0.875995      0.811791
  H      -9.632884      0.892951      5.446102
  H     -10.370314      0.446685      3.894213
  H     -11.366526      0.518504      5.363306
  H     -10.132952     -1.423357      6.334419
  H     -10.827151     -1.880518      4.776110
  H      -7.915729     -1.022415      5.249786
  H      -8.629990     -1.372279      3.658961
  H      -9.344631     -3.496984      6.663089
  H      -7.720447     -2.788492      6.844503
  H      -6.648781     -4.848524      6.558038
  H      -8.189003     -5.467615      7.155378
  H      -7.562343     -6.695676      5.100946
  H      -8.951406     -5.670080      4.727339
  H      -7.583079     -6.419061      2.394584
  H      -9.836583     -5.798763      2.544596
  H      -9.438391     -4.130381      2.975087
  H      -9.352409     -5.382384      0.172510
  H     -10.187035     -3.891663      0.660606
  H      -8.022880     -2.777334      1.095980
  H      -7.749731     -3.586681     -0.457199
  H      -6.051221     -4.104772      1.637280
  H      -6.586722     -5.423821      0.596208
  H      -6.285614     -3.088337      4.684751
  H      -7.175087     -2.887082      3.165579
  H      -2.381865    -11.148079      9.123506
  H      -1.444331    -10.577937     10.519970
  H      -0.719659    -10.568909      8.899201
  H      -3.098247     -8.821094      9.805416
  H      -1.444405     -8.242715      9.583110
  H      -1.527181     -8.855537      7.162603
  H      -3.165535     -9.487775      7.361344
  H      -4.718974     -7.988489      8.518463
  H      -5.077329     -7.286971      6.927364
  H      -4.083062     -5.796197      9.414284
  H      -5.659300     -5.657163      8.632465
  H      -4.727079     -4.682527      6.637508
  H      -4.120856     -3.768677      8.012677
  H      -2.066409     -2.958111      6.766787
  H      -1.933598     -4.184325      9.534651
  H      -2.483425     -2.588977      9.029671
  H      -0.324159     -1.792129      9.635737
  H       0.250913     -3.450304      9.836015
  H       1.519173     -2.803715      7.880557
  H       0.185810     -1.815813      7.251611
  H       0.216876     -4.872507      7.455435
  H       0.016167     -3.920365      5.968756
  H      -2.014131     -6.079518      8.749803
  H      -1.118809     -6.587399      7.337985
  N      -4.190481     -2.619508      5.214018
  H      -4.021453     -2.545467      6.214999
  H      -4.549500     -1.723117      4.887057
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895523518106
  N      -3.235122     -3.510752      2.438204
  C      -3.112864     -4.482114      1.343172
  C      -2.460749     -5.751929      1.856402
  N      -3.180955     -6.225164      3.058292
  C      -4.385029     -7.016164      2.728007
  C      -5.403698     -6.796760      3.834943
  N      -5.637365     -5.352503      4.002134
  Mo     -3.916286     -4.325076      4.167258
  N      -2.641278     -5.125151      5.531262
  C      -1.601238     -5.912624      4.871854
  C      -2.278902     -6.944241      3.984891
  H      -0.942429     -6.434363      5.579381
  H      -0.931947     -5.277199      4.259727
  H      -2.877709     -7.597059      4.633916
  H      -1.558922     -7.563857      3.417904
  H      -6.324633     -7.345439      3.586676
  H      -5.025165     -7.240541      4.775115
  H      -4.796326     -6.634122      1.783938
  H      -4.127096     -8.083061      2.592923
  H      -2.518465     -4.102726      0.504740
  H      -4.101204     -4.725035      0.907982
  H      -1.426872     -5.524431      2.152573
  H      -2.433145     -6.543488      1.083903
  C      -0.980172     -0.886998     -3.402383
  C      -1.632249     -0.714520     -2.031821
  C      -2.412400     -1.974867     -1.619524
  N      -3.084759     -1.962952     -0.325225
  C      -4.189667     -1.020918     -0.227597
  C      -4.953209     -1.273404      1.065859
  C      -4.022443     -1.146622      2.270246
  C      -2.802742     -2.096024      2.187707
  C      -1.748963     -1.734882      3.280928
  C      -1.334891     -0.247432      3.407394
  C       0.131255     -0.289175      3.859355
  C       0.699769     -1.466644      3.059271
  C      -0.410085     -2.524215      3.163180
  C      -2.161262     -1.859676      0.800430
  C     -10.391870      0.255365      4.756436
  C     -10.092631     -1.206745      5.084490
  C      -8.700746     -1.621404      4.610807
  N      -8.423503     -3.042474      4.768604
  C      -8.384039     -3.451968      6.175548
  C      -7.782885     -4.860687      6.317571
  C      -7.910937     -5.635793      5.011579
  C      -7.073719     -4.957147      3.894188
  C      -7.637701     -5.366911      2.494772
  C      -9.132610     -5.006083      2.262271
  C      -9.224701     -4.585885      0.788800
  C      -7.905710     -3.840212      0.564456
  C      -6.880390     -4.708550      1.308062
  C      -7.181098     -3.426745      4.087571
  C      -1.680942    -10.423568      9.452643
  C      -2.186968     -9.000429      9.225295
  C      -2.478241     -8.726790      7.739530
  N      -3.010726     -7.415035      7.402283
  C      -4.402541     -7.189598      7.831898
  C      -4.571575     -5.813980      8.468777
  C      -4.025739     -4.727856      7.544272
  C      -2.579605     -5.000171      7.011946
  C      -1.644269     -3.815333      7.396718
  C      -1.638019     -3.368616      8.887593
  C      -0.210388     -2.829960      9.171664
  C       0.493405     -2.801019      7.803221
  C      -0.151780     -3.968460      7.053229
  C      -2.107256     -6.309801      7.684449
  H      -0.424729      0.012498     -3.704325
  H      -1.735757     -1.090049     -4.177469
  H      -0.273660     -1.731895     -3.400427
  H      -2.312045      0.152619     -2.049470
  H      -0.858959     -0.493385     -1.278701
  H      -3.177369     -2.184754     -2.388055
  H      -1.716847     -2.834606     -1.622464
  H      -3.844084      0.040128     -0.243023
  H      -4.842287     -1.163420     -1.104149
  H      -5.785130     -0.557017      1.154471
  H      -5.389636     -2.282559      1.029436
  H      -3.666643     -0.104265      2.332122
  H      -4.580804     -1.354642      3.190261
  H      -2.230901     -2.024038      4.225207
  H      -1.396507      0.273928      2.438066
  H      -1.981535      0.300579      4.107920
  H       0.665564      0.658128      3.692747
  H       0.187299     -0.517331      4.937815
  H       0.840418     -1.160625      2.008618
  H       1.671542     -1.821794      3.433021
  H      -0.261164     -3.124546      4.072119
  H      -0.408823     -3.235041      2.325771
  H      -1.339577     -2.570790      0.627259
  H      -1.692844     -0.854168      0.840004
  H      -9.657797      0.926256      5.228838
  H     -10.355002      0.434638      3.670695
  H     -11.389939      0.549267      5.111204
  H     -10.183979     -1.363164      6.170887
  H     -10.836382     -1.865885      4.607063
  H      -7.937326     -0.998851      5.139161
  H      -8.607581     -1.384333      3.536970
  H      -9.411811     -3.437035      6.569426
  H      -7.791793     -2.725878      6.780391
  H      -6.717088     -4.791522      6.574363
  H      -8.274128     -5.394724      7.144519
  H      -7.582909     -6.676577      5.143083
  H      -8.966912     -5.668974      4.705128
  H      -7.544022     -6.461001      2.410762
  H      -9.803014     -5.842157      2.507258
  H      -9.416893     -4.163372      2.910128
  H      -9.265164     -5.474462      0.135488
  H     -10.115041     -3.976103      0.574204
  H      -7.966467     -2.841929      1.029964
  H      -7.649922     -3.688967     -0.494347
  H      -6.008619     -4.142472      1.662533
  H      -6.498135     -5.486027      0.628269
  H      -6.295762     -3.079289      4.652647
  H      -7.159557     -2.923695      3.110595
  H      -2.423615    -11.165462      9.119702
  H      -1.469608    -10.615503     10.514404
  H      -0.753383    -10.609085      8.888612
  H      -3.102296     -8.831619      9.816708
  H      -1.440186     -8.276202      9.588971
  H      -1.544210     -8.871688      7.165658
  H      -3.190041     -9.485483      7.368789
  H      -4.720479     -7.971877      8.543581
  H      -5.076663     -7.263414      6.955496
  H      -4.064332     -5.789294      9.446538
  H      -5.639529     -5.631013      8.664363
  H      -4.694365     -4.655401      6.675190
  H      -4.075124     -3.756333      8.057421
  H      -2.017243     -2.966594      6.798040
  H      -1.875532     -4.206272      9.559402
  H      -2.399313     -2.596808      9.068418
  H      -0.220842     -1.846205      9.661912
  H       0.325465     -3.517111      9.844784
  H       1.587632     -2.879567      7.881802
  H       0.267268     -1.859571      7.274265
  H       0.245819     -4.919485      7.447225
  H       0.042405     -3.947303      5.973113
  H      -1.983560     -6.100794      8.766948
  H      -1.107603     -6.608977      7.340541
  N      -4.219172     -2.633601      5.288803
  H      -4.127132     -2.597771      6.301818
  H      -4.579900     -1.733962      4.974657
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895518640551
  N      -3.246779     -3.506674      2.450398
  C      -3.122144     -4.467425      1.346034
  C      -2.472911     -5.743947      1.844286
  N      -3.197670     -6.229719      3.039062
  C      -4.410001     -7.006004      2.699954
  C      -5.422891     -6.791906      3.812111
  N      -5.644226     -5.347559      3.994288
  Mo     -3.918414     -4.335685      4.175248
  N      -2.646066     -5.162420      5.524216
  C      -1.613376     -5.950183      4.852207
  C      -2.300055     -6.967518      3.956411
  H      -0.956492     -6.483377      5.552681
  H      -0.940579     -5.313143      4.245985
  H      -2.903650     -7.622880      4.598558
  H      -1.586508     -7.586160      3.380306
  H      -6.349626     -7.330693      3.561787
  H      -5.044717     -7.247882      4.746142
  H      -4.819430     -6.607301      1.761762
  H      -4.161391     -8.073152      2.549969
  H      -2.526388     -4.078869      0.512296
  H      -4.110464     -4.702527      0.906802
  H      -1.439278     -5.523231      2.146562
  H      -2.445745     -6.526701      1.062566
  C      -0.930880     -0.910249     -3.358075
  C      -1.630306     -0.736009     -2.011352
  C      -2.365978     -2.020144     -1.591191
  N      -3.073810     -2.009703     -0.315811
  C      -4.221663     -1.115061     -0.269796
  C      -5.007259     -1.366166      1.010992
  C      -4.113988     -1.175081      2.235276
  C      -2.858914     -2.078791      2.201560
  C      -1.851925     -1.672120      3.322053
  C      -1.465611     -0.174935      3.427453
  C      -0.013087     -0.179975      3.924115
  C       0.598916     -1.369601      3.175786
  C      -0.497460     -2.441689      3.271761
  C      -2.187572     -1.837255      0.830563
  C     -10.303283      0.339604      4.707951
  C     -10.019560     -1.119477      5.061876
  C      -8.641522     -1.563858      4.575445
  N      -8.384079     -2.986362      4.752420
  C      -8.331706     -3.372264      6.166081
  C      -7.747418     -4.786253      6.325110
  C      -7.903360     -5.582736      5.035495
  C      -7.074823     -4.934832      3.894599
  C      -7.662061     -5.364282      2.511857
  C      -9.137021     -4.934458      2.272663
  C      -9.218534     -4.580886      0.781389
  C      -7.863604     -3.917512      0.512078
  C      -6.876847     -4.794777      1.297022
  C      -7.156415     -3.399752      4.062473
  C      -1.612752    -10.457027      9.433681
  C      -2.127080     -9.035616      9.214577
  C      -2.448386     -8.764123      7.734743
  N      -2.992143     -7.454608      7.407281
  C      -4.373814     -7.233850      7.871485
  C      -4.534715     -5.854797      8.501555
  C      -4.011775     -4.773790      7.558171
  C      -2.571820     -5.039568      7.005758
  C      -1.637736     -3.851647      7.378800
  C      -1.625391     -3.398169      8.867881
  C      -0.193744     -2.866958      9.146326
  C       0.504763     -2.841579      7.774982
  C      -0.147691     -4.006580      7.027673
  C      -2.086044     -6.347075      7.672312
  H      -0.406122      0.005703     -3.665845
  H      -1.653333     -1.164154     -4.149838
  H      -0.188493     -1.722961     -3.315922
  H      -2.346814      0.099447     -2.068971
  H      -0.890439     -0.462953     -1.241651
  H      -3.099083     -2.280615     -2.375310
  H      -1.633890     -2.848388     -1.555966
  H      -3.921986     -0.040451     -0.305448
  H      -4.844392     -1.308234     -1.158462
  H      -5.869792     -0.682764      1.061998
  H      -5.402547     -2.392878      0.988677
  H      -3.798034     -0.119066      2.279860
  H      -4.686200     -1.381369      3.146539
  H      -2.364372     -1.944690      4.255368
  H      -1.506502      0.323689      2.445108
  H      -2.142981      0.377166      4.094972
  H       0.511061      0.771163      3.746877
  H       0.013887     -0.376870      5.010428
  H       0.770106     -1.089769      2.122182
  H       1.563308     -1.699156      3.590247
  H      -0.370200     -3.013944      4.202188
  H      -0.455481     -3.175535      2.455102
  H      -1.325845     -2.508848      0.695924
  H      -1.771798     -0.808686      0.862653
  H      -9.552156      1.009928      5.154028
  H     -10.281579      0.495558      3.618055
  H     -11.291173      0.655959      5.072212
  H     -10.096476     -1.252571      6.152677
  H     -10.779919     -1.777760      4.609659
  H      -7.860566     -0.945194      5.082654
  H      -8.559543     -1.344819      3.496764
  H      -9.353772     -3.335603      6.573468
  H      -7.721641     -2.643997      6.750580
  H      -6.676375     -4.726971      6.565433
  H      -8.233185     -5.298816      7.168784
  H      -7.584353     -6.625039      5.181334
  H      -8.963886     -5.610624      4.744782
  H      -7.628107     -6.464137      2.469325
  H      -9.849998     -5.719541      2.562917
  H      -9.367968     -4.046234      2.880691
  H      -9.311965     -5.496374      0.171906
  H     -10.077643     -3.936088      0.542487
  H      -7.869789     -2.893191      0.922328
  H      -7.609230     -3.837035     -0.554943
  H      -5.979358     -4.252790      1.625304
  H      -6.529044     -5.619002      0.654801
  H      -6.257759     -3.055198      4.609454
  H      -7.141487     -2.912809      3.076981
  H      -2.359982    -11.201715      9.116964
  H      -1.379114    -10.647339     10.491196
  H      -0.696221    -10.641433      8.851168
  H      -3.031229     -8.868366      9.823692
  H      -1.375765     -8.308548      9.563454
  H      -1.525522     -8.906449      7.142210
  H      -3.164556     -9.525889      7.378559
  H      -4.667502     -8.012042      8.598050
  H      -5.072148     -7.318302      7.014882
  H      -4.008103     -5.820669      9.469035
  H      -5.599203     -5.674086      8.717380
  H      -4.695250     -4.714691      6.699369
  H      -4.060514     -3.797072      8.061663
  H      -2.014095     -3.007121      6.776357
  H      -1.866454     -4.231484      9.543978
  H      -2.382494     -2.621561      9.046591
  H      -0.196753     -1.883349      9.637238
  H       0.341086     -3.557239      9.817318
  H       1.599154     -2.923912      7.848995
  H       0.280259     -1.899148      7.245841
  H       0.250493     -4.959814      7.416441
  H       0.039756     -3.984824      5.946184
  H      -1.945026     -6.137135      8.752740
  H      -1.091134     -6.644469      7.313198
  N      -4.200432     -2.660354      5.321224
  H      -4.168211     -2.657293      6.338807
  H      -4.518887     -1.741896      5.015259
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895858736701
  N      -3.232965     -3.522116      2.439197
  C      -3.105666     -4.489656      1.340847
  C      -2.460767     -5.764263      1.848215
  N      -3.188424     -6.242859      3.044065
  C      -4.399861     -7.021550      2.706601
  C      -5.418809     -6.794899      3.810788
  N      -5.638556     -5.348656      3.979545
  Mo     -3.911780     -4.341000      4.165959
  N      -2.654332     -5.168148      5.528589
  C      -1.614665     -5.955176      4.865649
  C      -2.294155     -6.975771      3.968630
  H      -0.961916     -6.485301      5.571434
  H      -0.938842     -5.318133      4.262848
  H      -2.900606     -7.630351      4.608799
  H      -1.576793     -7.594455      3.397734
  H      -6.345454     -7.333639      3.559976
  H      -5.047640     -7.242923      4.751109
  H      -4.802964     -6.633126      1.761681
  H      -4.150694     -8.090298      2.569897
  H      -2.505307     -4.107262      0.508076
  H      -4.092368     -4.724580      0.898164
  H      -1.427458     -5.544571      2.152226
  H      -2.433597     -6.551455      1.071260
  C      -0.989538     -0.859167     -3.382432
  C      -1.653924     -0.698537     -2.016689
  C      -2.419937     -1.969763     -1.612473
  N      -3.099460     -1.970310     -0.321997
  C      -4.221759     -1.047978     -0.230331
  C      -4.986901     -1.313009      1.059255
  C      -4.065199     -1.171055      2.268646
  C      -2.829148     -2.097758      2.191407
  C      -1.793931     -1.717379      3.292420
  C      -1.400797     -0.223169      3.415170
  C       0.064504     -0.240558      3.870779
  C       0.651844     -1.418746      3.085435
  C      -0.444717     -2.489803      3.190958
  C      -2.183551     -1.850651      0.808044
  C     -10.285506      0.344105      4.709014
  C      -9.997759     -1.112715      5.067966
  C      -8.626917     -1.560759      4.565565
  N      -8.369555     -2.982833      4.744514
  C      -8.303001     -3.363030      6.159163
  C      -7.716729     -4.775934      6.317680
  C      -7.887677     -5.577528      5.033479
  C      -7.069098     -4.935122      3.883422
  C      -7.663560     -5.370849      2.506394
  C      -9.145213     -4.958262      2.278739
  C      -9.241488     -4.603381      0.788989
  C      -7.896666     -3.922986      0.512441
  C      -6.893788     -4.790606      1.287421
  C      -7.149187     -3.399229      4.044159
  C      -1.577578    -10.439262      9.461439
  C      -2.111650     -9.026934      9.232663
  C      -2.419585     -8.763776      7.748663
  N      -2.982168     -7.464693      7.412079
  C      -4.371958     -7.267912      7.860141
  C      -4.561603     -5.891726      8.487477
  C      -4.047313     -4.801690      7.549710
  C      -2.597855     -5.043489      7.012718
  C      -1.689617     -3.840963      7.398594
  C      -1.717116     -3.381530      8.885459
  C      -0.298744     -2.832166      9.194263
  C       0.429579     -2.801503      7.838771
  C      -0.190419     -3.977516      7.081569
  C      -2.100215     -6.341202      7.689584
  H      -0.442387      0.047264     -3.678473
  H      -1.736301     -1.069334     -4.164152
  H      -0.272982     -1.695578     -3.377773
  H      -2.344841      0.159779     -2.036899
  H      -0.889719     -0.468264     -1.257060
  H      -3.177063     -2.187933     -2.386443
  H      -1.713533     -2.820679     -1.613997
  H      -3.895102      0.019105     -0.245181
  H      -4.866580     -1.202488     -1.110546
  H      -5.832665     -0.612502      1.144633
  H      -5.405742     -2.329575      1.020344
  H      -3.725388     -0.123118      2.330699
  H      -4.623277     -1.385065      3.187699
  H      -2.282942     -2.006315      4.233654
  H      -1.467713      0.294047      2.443992
  H      -2.058030      0.317615      4.111257
  H       0.586225      0.712026      3.695389
  H       0.120586     -0.455211      4.952005
  H       0.795836     -1.120387      2.032880
  H       1.625844     -1.758312      3.467522
  H      -0.295069     -3.080460      4.106208
  H      -0.427598     -3.207641      2.359542
  H      -1.347288     -2.546365      0.640051
  H      -1.732477     -0.837677      0.850530
  H      -9.528301      1.016848      5.140505
  H     -10.278409      0.493173      3.618154
  H     -11.268003      0.663534      5.084418
  H     -10.060098     -1.239414      6.160296
  H     -10.764354     -1.773244      4.630049
  H      -7.838417     -0.941407      5.060115
  H      -8.558472     -1.345744      3.485199
  H      -9.320653     -3.324520      6.576929
  H      -7.687171     -2.632636      6.734636
  H      -6.642579     -4.714767      6.544389
  H      -8.191530     -5.284889      7.169580
  H      -7.567939     -6.619494      5.179991
  H      -8.950952     -5.605511      4.753581
  H      -7.616778     -6.469874      2.462089
  H      -9.846874     -5.751917      2.572816
  H      -9.382107     -4.074092      2.890078
  H      -9.327680     -5.518558      0.178306
  H     -10.109955     -3.969018      0.556791
  H      -7.912361     -2.900376      0.926204
  H      -7.650766     -3.835175     -0.555685
  H      -6.000903     -4.238298      1.610956
  H      -6.539729     -5.609098      0.641495
  H      -6.245342     -3.051481      4.579335
  H      -7.144487     -2.916486      3.056203
  H      -2.309238    -11.196432      9.138640
  H      -1.352632    -10.623289     10.521750
  H      -0.652036    -10.610924      8.889720
  H      -3.025388     -8.872544      9.830486
  H      -1.376576     -8.287179      9.589010
  H      -1.487563     -8.890985      7.167477
  H      -3.117731     -9.538735      7.385367
  H      -4.660528     -8.050338      8.584063
  H      -5.059071     -7.364070      6.996015
  H      -4.045430     -5.848611      9.460146
  H      -5.630895     -5.728792      8.692621
  H      -4.723273     -4.755289      6.684073
  H      -4.117115     -3.825767      8.052311
  H      -2.065122     -3.005390      6.783247
  H      -1.963679     -4.214826      9.559535
  H      -2.487721     -2.613782      9.042923
  H      -0.324398     -1.847893      9.682813
  H       0.229287     -3.514413      9.878507
  H       1.522918     -2.868492      7.937076
  H       0.204070     -1.864171      7.302370
  H       0.212142     -4.923574      7.482679
  H       0.020662     -3.957964      6.004607
  H      -1.980436     -6.127272      8.772013
  H      -1.094801     -6.621109      7.348311
  N      -4.187449     -2.655739      5.296489
  H      -4.182375     -2.652455      6.314765
  H      -4.526706     -1.746572      4.983954
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895642629886
  N      -3.245614     -3.520570      2.450784
  C      -3.121901     -4.488276      1.352398
  C      -2.475765     -5.763633      1.857829
  N      -3.195101     -6.244513      3.056925
  C      -4.407952     -7.024746      2.731320
  C      -5.422754     -6.790714      3.840420
  N      -5.642845     -5.343538      3.997556
  Mo     -3.910327     -4.343190      4.181072
  N      -2.647763     -5.177220      5.537032
  C      -1.608652     -5.956521      4.866636
  C      -2.290954     -6.976249      3.971052
  H      -0.950028     -6.486778      5.566877
  H      -0.938746     -5.314545      4.262247
  H      -2.889676     -7.635597      4.613234
  H      -1.575679     -7.589814      3.392413
  H      -6.349583     -7.332432      3.599313
  H      -5.045435     -7.229815      4.782557
  H      -4.815735     -6.644136      1.785805
  H      -4.159417     -8.094347      2.601718
  H      -2.523121     -4.106988      0.518057
  H      -4.109548     -4.723766      0.912288
  H      -1.441441     -5.542851      2.157193
  H      -2.451233     -6.549661      1.079902
  C      -0.971304     -0.855210     -3.356924
  C      -1.640214     -0.693759     -1.993666
  C      -2.410690     -1.963410     -1.593020
  N      -3.094784     -1.962721     -0.305270
  C      -4.215259     -1.038345     -0.217599
  C      -4.986258     -1.303705      1.068212
  C      -4.071283     -1.166881      2.281898
  C      -2.837813     -2.097389      2.207914
  C      -1.810281     -1.724209      3.318689
  C      -1.411635     -0.232187      3.446357
  C       0.050934     -0.255254      3.909651
  C       0.637847     -1.437400      3.130288
  C      -0.464151     -2.503101      3.229349
  C      -2.184411     -1.845396      0.828717
  C     -10.298759      0.355444      4.625673
  C     -10.019512     -1.100230      4.995285
  C      -8.640339     -1.551489      4.519258
  N      -8.389813     -2.973755      4.705982
  C      -8.356264     -3.351712      6.122158
  C      -7.772368     -4.762975      6.298562
  C      -7.914645     -5.571485      5.014971
  C      -7.074501     -4.931198      3.878900
  C      -7.655271     -5.366721      2.494492
  C      -9.155889     -5.019496      2.282635
  C      -9.279171     -4.644673      0.800767
  C      -7.973633     -3.892800      0.529821
  C      -6.922941     -4.723017      1.283700
  C      -7.157478     -3.394398      4.030309
  C      -1.568863    -10.436404      9.485379
  C      -2.097620     -9.023379      9.249895
  C      -2.398752     -8.764299      7.763715
  N      -2.958257     -7.465405      7.420954
  C      -4.351042     -7.265196      7.855485
  C      -4.543982     -5.888821      8.483977
  C      -4.020288     -4.794819      7.555426
  C      -2.574093     -5.045591      7.017553
  C      -1.656837     -3.844402      7.387939
  C      -1.628909     -3.411142      8.882419
  C      -0.198376     -2.872982      9.150002
  C       0.476565     -2.809072      7.768791
  C      -0.171072     -3.968000      7.008826
  C      -2.077256     -6.341526      7.698289
  H      -0.420849      0.049834     -3.649809
  H      -1.715681     -1.062680     -4.141099
  H      -0.257372     -1.693347     -3.349801
  H      -2.328961      0.165887     -2.015962
  H      -0.878362     -0.466315     -1.231318
  H      -3.165396     -2.179282     -2.369584
  H      -1.706308     -2.815687     -1.592186
  H      -3.886401      0.027800     -0.229614
  H      -4.856628     -1.190913     -1.100331
  H      -5.831158     -0.602328      1.151556
  H      -5.403977     -2.319191      1.027974
  H      -3.729675     -0.120131      2.348758
  H      -4.637687     -1.382479      3.195479
  H      -2.307200     -2.013683      4.255583
  H      -1.470964      0.286261      2.475679
  H      -2.070084      0.310181      4.139645
  H       0.577362      0.694372      3.734235
  H       0.100116     -0.466867      4.991257
  H       0.791240     -1.141553      2.078660
  H       1.606940     -1.781046      3.520239
  H      -0.324696     -3.092485      4.147060
  H      -0.443722     -3.222352      2.399930
  H      -1.347484     -2.540142      0.663589
  H      -1.734685     -0.832267      0.876351
  H      -9.549012      1.028556      5.068548
  H     -10.271336      0.499866      3.534901
  H     -11.287386      0.676985      4.981667
  H     -10.101634     -1.222623      6.086472
  H     -10.778554     -1.761031      4.545589
  H      -7.860004     -0.933082      5.027161
  H      -8.551843     -1.338643      3.440047
  H      -9.383496     -3.313753      6.515228
  H      -7.755706     -2.619805      6.710981
  H      -6.704547     -4.696783      6.546345
  H      -8.263251     -5.268752      7.142920
  H      -7.593774     -6.611034      5.171969
  H      -8.971997     -5.604836      4.714322
  H      -7.557313     -6.460757      2.424733
  H      -9.817625     -5.850813      2.563813
  H      -9.431383     -4.159575      2.911057
  H      -9.322440     -5.552060      0.174699
  H     -10.179518     -4.051057      0.584229
  H      -8.038584     -2.880190      0.961880
  H      -7.743219     -3.776468     -0.539174
  H      -6.060375     -4.130055      1.617002
  H      -6.527980     -5.508371      0.620902
  H      -6.263354     -3.043986      4.578851
  H      -7.136086     -2.918082      3.039513
  H      -2.301751    -11.191962      9.162916
  H      -1.348178    -10.616842     10.546856
  H      -0.642335    -10.612503      8.917404
  H      -3.013043     -8.864322      9.843277
  H      -1.361667     -8.285104      9.606579
  H      -1.464569     -8.893701      7.187205
  H      -3.096175     -9.539259      7.399715
  H      -4.650437     -8.047747      8.574647
  H      -5.026725     -7.359521      6.983074
  H      -4.035616     -5.849227      9.460424
  H      -5.614623     -5.725347      8.680765
  H      -4.692028     -4.739187      6.686771
  H      -4.082385     -3.822877      8.066049
  H      -2.062671     -3.002025      6.802316
  H      -1.854756     -4.254871      9.550315
  H      -2.389118     -2.642769      9.080579
  H      -0.202307     -1.901517      9.663610
  H       0.353480     -3.573480      9.795495
  H       1.572668     -2.876742      7.823068
  H       0.229592     -1.859937      7.264719
  H       0.250397     -4.921747      7.368995
  H      -0.004073     -3.920827      5.924985
  H      -1.959077     -6.126443      8.780345
  H      -1.071967     -6.621304      7.357856
  N      -4.173044     -2.657516      5.317643
  H      -4.195118     -2.668774      6.336190
  H      -4.546148     -1.758954      5.012700
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896003649994
  N      -3.237705     -3.518217      2.461824
  C      -3.114408     -4.483961      1.361772
  C      -2.468554     -5.760338      1.865182
  N      -3.190952     -6.243130      3.062418
  C      -4.403996     -7.021742      2.730446
  C      -5.422069     -6.788777      3.836088
  N      -5.641175     -5.341259      3.993381
  Mo     -3.908954     -4.343483      4.188568
  N      -2.655656     -5.183696      5.548709
  C      -1.613267     -5.964016      4.883666
  C      -2.290888     -6.979009      3.978889
  H      -0.962326     -6.498772      5.588534
  H      -0.935651     -5.322375      4.287307
  H      -2.893078     -7.641385      4.614966
  H      -1.572476     -7.590309      3.401422
  H      -6.348400     -7.330375      3.591998
  H      -5.047665     -7.228741      4.779158
  H      -4.808114     -6.637906      1.784338
  H      -4.156492     -8.091454      2.599012
  H      -2.514805     -4.101193      0.528237
  H      -4.102169     -4.718312      0.920937
  H      -1.434469     -5.540561      2.166598
  H      -2.443153     -6.544886      1.085497
  C      -1.053494     -0.875567     -3.382293
  C      -1.706411     -0.709068     -2.011633
  C      -2.458643     -1.982995     -1.589975
  N      -3.125996     -1.977973     -0.293204
  C      -4.253564     -1.062033     -0.197828
  C      -5.005275     -1.322249      1.100692
  C      -4.073660     -1.170095      2.300973
  C      -2.835504     -2.094324      2.216028
  C      -1.792574     -1.717233      3.312311
  C      -1.393440     -0.224585      3.433085
  C       0.074720     -0.246283      3.879735
  C       0.653534     -1.426701      3.091588
  C      -0.445954     -2.493921      3.203977
  C      -2.201754     -1.843824      0.827939
  C     -10.254563      0.390539      4.630180
  C      -9.980244     -1.065078      5.004715
  C      -8.609692     -1.528034      4.514728
  N      -8.365953     -2.950961      4.706781
  C      -8.320803     -3.321705      6.124841
  C      -7.746042     -4.736480      6.302191
  C      -7.907413     -5.549191      5.023223
  C      -7.070116     -4.922030      3.877372
  C      -7.654780     -5.362330      2.496329
  C      -9.136533     -4.956241      2.258911
  C      -9.226031     -4.609965      0.767089
  C      -7.885064     -3.921128      0.495705
  C      -6.880646     -4.777666      1.281446
  C      -7.143939     -3.383422      4.019543
  C      -1.524175    -10.454685      9.460134
  C      -2.072903     -9.047646      9.232952
  C      -2.368229     -8.780383      7.746951
  N      -2.944496     -7.486636      7.411315
  C      -4.343768     -7.310005      7.837770
  C      -4.563354     -5.941784      8.475468
  C      -4.048437     -4.832840      7.559938
  C      -2.594098     -5.058485      7.029799
  C      -1.696468     -3.845540      7.411383
  C      -1.706635     -3.397495      8.902121
  C      -0.287047     -2.843806      9.196597
  C       0.417571     -2.785799      7.829710
  C      -0.201157     -3.959655      7.068316
  C      -2.080345     -6.352188      7.701171
  H      -0.516140      0.032734     -3.690211
  H      -1.805976     -1.097606     -4.155118
  H      -0.330635     -1.706461     -3.377225
  H      -2.404425      0.143420     -2.032287
  H      -0.936988     -0.467133     -1.261047
  H      -3.221243     -2.213395     -2.354889
  H      -1.745355     -2.828126     -1.591122
  H      -3.933610      0.006812     -0.223488
  H      -4.905681     -1.227385     -1.070610
  H      -5.853824     -0.625670      1.190540
  H      -5.418409     -2.341291      1.073138
  H      -3.737586     -0.120833      2.355619
  H      -4.625659     -1.382488      3.224052
  H      -2.275454     -2.006127      4.256425
  H      -1.464438      0.292233      2.462071
  H      -2.044454      0.318568      4.133115
  H       0.598033      0.704443      3.699230
  H       0.137181     -0.459693      4.960779
  H       0.792984     -1.129667      2.038102
  H       1.628347     -1.769410      3.468830
  H      -0.293219     -3.084038      4.119283
  H      -0.435334     -3.212570      2.373365
  H      -1.360012     -2.531635      0.656367
  H      -1.761857     -0.825579      0.863916
  H      -9.495115      1.061478      5.060453
  H     -10.239099      0.528565      3.538019
  H     -11.237103      0.720631      4.996067
  H     -10.050183     -1.181017      6.097735
  H     -10.748940     -1.723511      4.567467
  H      -7.819212     -0.911872      5.009888
  H      -8.532792     -1.321813      3.433139
  H      -9.343886     -3.273951      6.528275
  H      -7.708536     -2.591322      6.703881
  H      -6.674677     -4.677627      6.539055
  H      -8.232580     -5.234746      7.153728
  H      -7.594854     -6.591336      5.182433
  H      -8.967734     -5.573682      4.731691
  H      -7.603618     -6.461062      2.451130
  H      -9.836835     -5.751493      2.551743
  H      -9.380845     -4.070269      2.864229
  H      -9.301775     -5.528671      0.160381
  H     -10.097205     -3.982690      0.526029
  H      -7.910807     -2.896415      0.903569
  H      -7.635511     -3.839274     -0.572252
  H      -5.997469     -4.214695      1.612795
  H      -6.511025     -5.593806      0.641369
  H      -6.240866     -3.033975      4.554752
  H      -7.132421     -2.913695      3.025394
  H      -2.243629    -11.218724      9.126501
  H      -1.307486    -10.640763     10.521781
  H      -0.591168    -10.611982      8.896609
  H      -2.994804     -8.907470      9.821565
  H      -1.350572     -8.301149      9.600913
  H      -1.428310     -8.891285      7.175452
  H      -3.052002     -9.562460      7.371855
  H      -4.636730     -8.102673      8.548752
  H      -5.012374     -7.407424      6.959762
  H      -4.064303     -5.901960      9.456944
  H      -5.638402     -5.796212      8.663807
  H      -4.715048     -4.780247      6.687000
  H      -4.128216     -3.866147      8.078261
  H      -2.095213     -3.012524      6.807889
  H      -1.940782     -4.236350      9.573630
  H      -2.477876     -2.633621      9.074782
  H      -0.310927     -1.867852      9.701696
  H       0.256810     -3.533956      9.860257
  H       1.513186     -2.840968      7.908526
  H       0.171083     -1.844109      7.310549
  H       0.220942     -4.905353      7.449223
  H      -0.009702     -3.923666      5.987843
  H      -1.967818     -6.144612      8.785232
  H      -1.069882     -6.614069      7.359826
  N      -4.175275     -2.660302      5.329142
  H      -4.210160     -2.675976      6.347242
  H      -4.536357     -1.757294      5.022963
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.895899464154
  N      -3.228295     -3.514753      2.453545
  C      -3.095105     -4.470688      1.346584
  C      -2.453152     -5.750742      1.844395
  N      -3.188561     -6.244739      3.028634
  C      -4.402005     -7.012965      2.676471
  C      -5.423732     -6.792934      3.779783
  N      -5.637728     -5.348504      3.960653
  Mo     -3.905632     -4.353490      4.170750
  N      -2.660401     -5.208719      5.527363
  C      -1.621800     -5.993606      4.861339
  C      -2.301544     -6.996152      3.945222
  H      -0.980081     -6.539148      5.565453
  H      -0.935219     -5.353474      4.273752
  H      -2.913719     -7.658503      4.571669
  H      -1.584858     -7.609156      3.367550
  H      -6.352298     -7.325826      3.522654
  H      -5.056483     -7.249418      4.717221
  H      -4.798891     -6.612730      1.734097
  H      -4.157482     -8.081336      2.529521
  H      -2.488848     -4.080291      0.521398
  H      -4.079432     -4.700738      0.896286
  H      -1.422765     -5.533659      2.160029
  H      -2.418506     -6.528044      1.057799
  C      -0.998288     -0.812288     -3.346262
  C      -1.669558     -0.661636     -1.982957
  C      -2.419501     -1.943496     -1.582113
  N      -3.102155     -1.953944     -0.293504
  C      -4.236146     -1.045549     -0.204322
  C      -5.001686     -1.321223      1.082462
  C      -4.086540     -1.172294      2.295337
  C      -2.839671     -2.084605      2.218532
  C      -1.812175     -1.702598      3.326227
  C      -1.423103     -0.207399      3.452489
  C       0.043086     -0.220024      3.905718
  C       0.633095     -1.396993      3.121204
  C      -0.460425     -2.470482      3.227533
  C      -2.192083     -1.822196      0.839216
  C     -10.246790      0.382047      4.627800
  C      -9.960441     -1.067392      5.016093
  C      -8.601199     -1.534421      4.499759
  N      -8.349398     -2.954028      4.705161
  C      -8.269146     -3.305306      6.126860
  C      -7.679577     -4.713556      6.309665
  C      -7.870874     -5.544715      5.047452
  C      -7.067126     -4.931041      3.871743
  C      -7.685131     -5.397990      2.515614
  C      -9.170641     -4.991744      2.305997
  C      -9.295722     -4.681956      0.808890
  C      -7.958781     -4.006617      0.486831
  C      -6.938481     -4.848341      1.268111
  C      -7.142060     -3.391604      3.997009
  C      -1.569787    -10.437921      9.510514
  C      -2.105558     -9.028984      9.266268
  C      -2.407155     -8.780193      7.778514
  N      -2.970217     -7.485003      7.427959
  C      -4.361700     -7.284758      7.868498
  C      -4.555181     -5.906116      8.489449
  C      -4.036096     -4.817023      7.553155
  C      -2.590859     -5.067635      7.009063
  C      -1.674778     -3.863949      7.370720
  C      -1.695120     -3.378183      8.849469
  C      -0.265789     -2.855685      9.151942
  C       0.456518     -2.842653      7.793487
  C      -0.178264     -4.019827      7.051038
  C      -2.090134     -6.357910      7.696453
  H      -0.462175      0.101455     -3.639516
  H      -1.739196     -1.031768     -4.130755
  H      -0.270789     -1.638981     -3.339395
  H      -2.372093      0.186998     -2.004950
  H      -0.911447     -0.421698     -1.220410
  H      -3.171302     -2.171292     -2.358295
  H      -1.701606     -2.784604     -1.582380
  H      -3.922322      0.025285     -0.217481
  H      -4.876337     -1.207394     -1.086436
  H      -5.856301     -0.631561      1.167072
  H      -5.407372     -2.342794      1.041151
  H      -3.757919     -0.121132      2.361408
  H      -4.646798     -1.394374      3.210955
  H      -2.304402     -1.995299      4.264428
  H      -1.493657      0.311757      2.482755
  H      -2.081125      0.329286      4.150850
  H       0.561118      0.733840      3.727038
  H       0.102685     -0.432425      4.987209
  H       0.776760     -1.099474      2.068467
  H       1.607847     -1.733817      3.503608
  H      -0.309811     -3.059406      4.143701
  H      -0.440224     -3.189016      2.396945
  H      -1.343772     -2.503587      0.673511
  H      -1.758108     -0.801966      0.886547
  H      -9.479258      1.060645      5.030547
  H     -10.256962      0.504697      3.533846
  H     -11.221161      0.715626      5.011570
  H     -10.004090     -1.168450      6.111812
  H     -10.737921     -1.733274      4.606694
  H      -7.800271     -0.910043      4.967127
  H      -8.550584     -1.343092      3.414048
  H      -9.283009     -3.258951      6.552827
  H      -7.649354     -2.562728      6.681851
  H      -6.601581     -4.645560      6.516057
  H      -8.139415     -5.202146      7.181262
  H      -7.548938     -6.583322      5.212736
  H      -8.938241     -5.578451      4.784699
  H      -7.640236     -6.497857      2.495455
  H      -9.866611     -5.775745      2.636658
  H      -9.394934     -4.089260      2.894599
  H      -9.390152     -5.615081      0.227559
  H     -10.170132     -4.057148      0.573525
  H      -7.969709     -2.972225      0.869836
  H      -7.736292     -3.952032     -0.588708
  H      -6.043643     -4.282902      1.562320
  H      -6.588902     -5.681744      0.639440
  H      -6.229488     -3.034839      4.510179
  H      -7.151091     -2.931409      2.998605
  H      -2.298743    -11.199416      9.192362
  H      -1.348285    -10.611139     10.573234
  H      -0.641997    -10.613046      8.943849
  H      -3.022371     -8.870596      9.858073
  H      -1.373795     -8.284484      9.619167
  H      -1.472559     -8.910390      7.202527
  H      -3.102373     -9.559476      7.419216
  H      -4.654633     -8.063214      8.594709
  H      -5.044453     -7.384203      7.001277
  H      -4.044791     -5.860075      9.464883
  H      -5.625708     -5.743281      8.688085
  H      -4.713463     -4.763434      6.688722
  H      -4.095336     -3.843228      8.061102
  H      -2.045253     -3.038638      6.739744
  H      -1.962955     -4.192696      9.538140
  H      -2.447906     -2.589710      8.990125
  H      -0.270177     -1.870233      9.638624
  H       0.251606     -3.547176      9.834999
  H       1.549576     -2.918904      7.887198
  H       0.236138     -1.907636      7.250788
  H       0.217379     -4.965415      7.459263
  H       0.027642     -4.014231      5.972796
  H      -1.969548     -6.135869      8.777113
  H      -1.084467     -6.636799      7.355342
  N      -4.173246     -2.681303      5.325441
  H      -4.243546     -2.711978      6.341779
  H      -4.506902     -1.767008      5.020460
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896110744636
  N      -3.239884     -3.521924      2.463569
  C      -3.112964     -4.483337      1.359968
  C      -2.470109     -5.762374      1.859638
  N      -3.197958     -6.251405      3.051006
  C      -4.413326     -7.023439      2.711361
  C      -5.432583     -6.792112      3.815968
  N      -5.646053     -5.344981      3.980056
  Mo     -3.910414     -4.355112      4.186198
  N      -2.663637     -5.209881      5.543350
  C      -1.623036     -5.992016      4.877320
  C      -2.302883     -6.997442      3.964429
  H      -0.979293     -6.535474      5.581603
  H      -0.938409     -5.351219      4.287815
  H      -2.909389     -7.662106      4.594021
  H      -1.586263     -7.607928      3.384002
  H      -6.360950     -7.328775      3.567912
  H      -5.061920     -7.237740      4.757557
  H      -4.813515     -6.633551      1.766069
  H      -4.169312     -8.093336      2.575080
  H      -2.509522     -4.097902      0.530510
  H      -4.099301     -4.714564      0.914402
  H      -1.437392     -5.544958      2.167616
  H      -2.441320     -6.542776      1.075826
  C      -1.035970     -0.839802     -3.356464
  C      -1.698161     -0.683394     -1.989161
  C      -2.450124     -1.961560     -1.580114
  N      -3.124161     -1.966260     -0.286850
  C      -4.254915     -1.054042     -0.192199
  C      -5.012176     -1.323589      1.100893
  C      -4.087728     -1.175414      2.306774
  C      -2.845649     -2.094106      2.223568
  C      -1.810462     -1.715205      3.325416
  C      -1.423838     -0.219644      3.455255
  C       0.045710     -0.230514      3.897847
  C       0.632918     -1.403328      3.104620
  C      -0.457499     -2.479971      3.213974
  C      -2.206020     -1.835473      0.839607
  C     -10.213136      0.424110      4.586926
  C      -9.945907     -1.028339      4.978295
  C      -8.584751     -1.508544      4.479090
  N      -8.349412     -2.930596      4.687622
  C      -8.294323     -3.283339      6.110115
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  C      -7.898747     -5.527999      5.037275
  C      -7.073435     -4.920295      3.872901
  C      -7.677664     -5.377049      2.506500
  C      -9.158512     -4.961868      2.280939
  C      -9.264402     -4.646057      0.783583
  C      -7.921474     -3.974090      0.480328
  C      -6.913356     -4.821246      1.271873
  C      -7.137430     -3.379717      3.994822
  C      -1.491780    -10.445454      9.494553
  C      -2.053234     -9.045461      9.255544
  C      -2.343750     -8.790535      7.766542
  N      -2.928954     -7.503819      7.420106
  C      -4.328980     -7.333916      7.845507
  C      -4.555259     -5.965896      8.480623
  C      -4.048056     -4.854174      7.563889
  C      -2.596244     -5.075479      7.025135
  C      -1.700671     -3.858768      7.396944
  C      -1.711909     -3.401621      8.885043
  C      -0.287992     -2.861187      9.181821
  C       0.415449     -2.802328      7.814666
  C      -0.205416     -3.975343      7.053789
  C      -2.073932     -6.361315      7.704257
  H      -0.498187      0.071336     -3.655195
  H      -1.782779     -1.058318     -4.135807
  H      -0.311553     -1.669390     -3.352054
  H      -2.397978      0.167666     -2.008810
  H      -0.934371     -0.444290     -1.231900
  H      -3.207952     -2.188629     -2.350765
  H      -1.735100     -2.805263     -1.583068
  H      -3.937787      0.015816     -0.210630
  H      -4.901991     -1.216539     -1.069267
  H      -5.863723     -0.630588      1.190339
  H      -5.421732     -2.343826      1.065931
  H      -3.754184     -0.125513      2.368303
  H      -4.643552     -1.392889      3.226288
  H      -2.294485     -2.013514      4.266103
  H      -1.502484      0.303097      2.488013
  H      -2.078135      0.312834      4.160442
  H       0.560142      0.725340      3.718714
  H       0.113490     -0.446385      4.978070
  H       0.768906     -1.101370      2.052020
  H       1.611065     -1.739502      3.479176
  H      -0.299294     -3.072487      4.126789
  H      -0.441428     -3.195139      2.380319
  H      -1.361097     -2.519994      0.669588
  H      -1.768582     -0.816489      0.882702
  H      -9.444338      1.095173      5.000133
  H     -10.207759      0.547090      3.492837
  H     -11.189320      0.766962      4.958108
  H     -10.004470     -1.129227      6.073463
  H     -10.724590     -1.686474      4.558497
  H      -7.783743     -0.892082      4.956832
  H      -8.518625     -1.317658      3.393999
  H      -9.314342     -3.228661      6.520452
  H      -7.676979     -2.546286      6.675246
  H      -6.644796     -4.635213      6.522974
  H      -8.195282     -5.180468      7.167335
  H      -7.585887     -6.568597      5.207516
  H      -8.962664     -5.554886      4.759243
  H      -7.638090     -6.476835      2.478804
  H      -9.862328     -5.743938      2.599699
  H      -9.386155     -4.060851      2.870673
  H      -9.354992     -5.576688      0.197436
  H     -10.133746     -4.017162      0.539965
  H      -7.933887     -2.940554      0.865972
  H      -7.685996     -3.917781     -0.592513
  H      -6.023173     -4.257174      1.582214
  H      -6.554237     -5.651463      0.644156
  H      -6.226899     -3.028939      4.516538
  H      -7.131961     -2.922159      2.995006
  H      -2.201953    -11.218852      9.162489
  H      -1.278202    -10.622683     10.558366
  H      -0.554536    -10.597256      8.936507
  H      -2.979585     -8.910376      9.838426
  H      -1.340475     -8.289250      9.622435
  H      -1.400444     -8.897243      7.199797
  H      -3.019285     -9.580694      7.393420
  H      -4.616921     -8.126121      8.558915
  H      -4.998106     -7.436854      6.968306
  H      -4.055053     -5.922208      9.461521
  H      -5.630804     -5.826270      8.670681
  H      -4.719413     -4.800907      6.694863
  H      -4.126161     -3.888949      8.085272
  H      -2.099581     -3.030892      6.787213
  H      -1.958844     -4.233179      9.561297
  H      -2.475584     -2.628063      9.048829
  H      -0.303060     -1.888033      9.692724
  H       0.250687     -3.559980      9.840783
  H       1.511143     -2.858245      7.892226
  H       0.168747     -1.859799      7.297020
  H       0.216420     -4.921239      7.434397
  H      -0.014871     -3.940642      5.973048
  H      -1.964200     -6.146263      8.787534
  H      -1.060843     -6.616383      7.366139
  N      -4.173072     -2.677369      5.335827
  H      -4.262011     -2.710281      6.350423
  H      -4.518194     -1.768416      5.027723
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896155559864
  N      -3.239671     -3.520991      2.467284
  C      -3.115693     -4.481420      1.362593
  C      -2.474694     -5.762085      1.860813
  N      -3.202991     -6.252504      3.051295
  C      -4.420133     -7.021211      2.710446
  C      -5.440637     -6.787640      3.814089
  N      -5.650350     -5.340210      3.979290
  Mo     -3.909688     -4.357708      4.188390
  N      -2.667139     -5.221031      5.544752
  C      -1.627265     -6.004658      4.879810
  C      -2.308830     -7.003756      3.961415
  H      -0.989418     -6.554366      5.584571
  H      -0.937196     -5.364998      4.295221
  H      -2.916491     -7.670669      4.587476
  H      -1.593269     -7.612843      3.378274
  H      -6.370025     -7.321544      3.564385
  H      -5.072577     -7.235142      4.755836
  H      -4.818407     -6.630818      1.764661
  H      -4.178661     -8.091711      2.574668
  H      -2.511405     -4.096652      0.533256
  H      -4.102673     -4.710835      0.917296
  H      -1.441919     -5.545890      2.169509
  H      -2.446345     -6.541005      1.075533
  C      -1.054560     -0.849548     -3.361709
  C      -1.711339     -0.690089     -1.992143
  C      -2.461378     -1.967469     -1.576941
  N      -3.130112     -1.968961     -0.280943
  C      -4.260240     -1.056131     -0.183898
  C      -5.012173     -1.321918      1.113029
  C      -4.082537     -1.172833      2.314685
  C      -2.842573     -2.094297      2.227866
  C      -1.802984     -1.719720      3.327657
  C      -1.402070     -0.227232      3.448781
  C       0.068280     -0.248859      3.888268
  C       0.642920     -1.432088      3.101343
  C      -0.457236     -2.497755      3.219615
  C      -2.207788     -1.835726      0.841595
  C     -10.199487      0.443880      4.590660
  C      -9.938522     -1.010772      4.978196
  C      -8.579124     -1.495078      4.478071
  N      -8.349192     -2.918384      4.684203
  C      -8.299410     -3.274292      6.106076
  C      -7.726603     -4.687841      6.296573
  C      -7.906581     -5.518308      5.031234
  C      -7.076749     -4.911442      3.869401
  C      -7.678496     -5.364466      2.500287
  C      -9.159345     -4.950968      2.271919
  C      -9.262073     -4.634374      0.774597
  C      -7.920528     -3.958278      0.475329
  C      -6.911964     -4.802547      1.269587
  C      -7.138487     -3.370517      3.991564
  C      -1.442232    -10.433511      9.516371
  C      -2.023245     -9.043374      9.266724
  C      -2.296748     -8.795784      7.773199
  N      -2.897305     -7.518937      7.416119
  C      -4.305408     -7.368836      7.821731
  C      -4.560261     -6.006799      8.460239
  C      -4.057392     -4.881016      7.557852
  C      -2.600851     -5.084657      7.025845
  C      -1.720815     -3.856460      7.397643
  C      -1.745965     -3.393236      8.883892
  C      -0.325566     -2.850193      9.191205
  C       0.383570     -2.781111      7.827708
  C      -0.222668     -3.958874      7.062429
  C      -2.063051     -6.362986      7.707117
  H      -0.518046      0.060974     -3.664457
  H      -1.804463     -1.069840     -4.137509
  H      -0.330127     -1.679069     -3.358107
  H      -2.411501      0.160657     -2.011008
  H      -0.944604     -0.449178     -1.238495
  H      -3.222271     -2.196630     -2.343892
  H      -1.746100     -2.810915     -1.580662
  H      -3.942648      0.013453     -0.206390
  H      -4.911084     -1.220764     -1.057735
  H      -5.862374     -0.627630      1.204895
  H      -5.423052     -2.341682      1.082659
  H      -3.746868     -0.123547      2.373016
  H      -4.635624     -1.387604      3.236429
  H      -2.288757     -2.008729      4.270253
  H      -1.477973      0.290329      2.478633
  H      -2.049954      0.315269      4.152208
  H       0.590839      0.701028      3.701284
  H       0.136709     -0.457993      4.969629
  H       0.779840     -1.138310      2.046592
  H       1.618498     -1.775029      3.476397
  H      -0.303166     -3.085286      4.136246
  H      -0.448926     -3.218856      2.391163
  H      -1.362960     -2.519500      0.669198
  H      -1.771585     -0.816047      0.882329
  H      -9.428579      1.110614      5.006828
  H     -10.192118      0.569724      3.496948
  H     -11.174786      0.789498      4.961522
  H      -9.997830     -1.114435      6.073026
  H     -10.719724     -1.664299      4.555980
  H      -7.775879     -0.882717      4.957257
  H      -8.512454     -1.302579      3.393334
  H      -9.320878     -3.219827      6.512944
  H      -7.683414     -2.539182      6.675165
  H      -6.651836     -4.626682      6.517244
  H      -8.202403     -5.171838      7.162215
  H      -7.596520     -6.559821      5.200374
  H      -8.970174     -5.541826      4.751686
  H      -7.637402     -6.464102      2.467905
  H      -9.862649     -5.734866      2.587274
  H      -9.390592     -4.051368      2.862176
  H      -9.348067     -5.564855      0.187594
  H     -10.132510     -4.007877      0.528849
  H      -7.937128     -2.924825      0.860885
  H      -7.682970     -3.901979     -0.597110
  H      -6.026655     -4.233809      1.585336
  H      -6.544753     -5.629284      0.642014
  H      -6.227053     -3.021322      4.512423
  H      -7.132548     -2.913362      2.991705
  H      -2.134791    -11.218996      9.175742
  H      -1.240907    -10.605220     10.583439
  H      -0.494838    -10.570505      8.971905
  H      -2.959957     -8.922570      9.835912
  H      -1.328333     -8.274898      9.642145
  H      -1.343923     -8.888062      7.220139
  H      -2.954189     -9.597286      7.392050
  H      -4.593071     -8.167822      8.527528
  H      -4.959938     -7.478087      6.934518
  H      -4.073699     -5.961548      9.447834
  H      -5.640212     -5.884116      8.636960
  H      -4.722215     -4.826508      6.683771
  H      -4.147241     -3.921911      8.088489
  H      -2.125708     -3.036177      6.781848
  H      -1.999203     -4.221236      9.562018
  H      -2.511137     -2.618799      9.036503
  H      -0.346014     -1.880439      9.708338
  H       0.212301     -3.551856      9.847858
  H       1.479387     -2.826684      7.910117
  H       0.129706     -1.839789      7.311543
  H       0.207129     -4.900709      7.443898
  H      -0.027807     -3.921563      5.982577
  H      -1.964079     -6.147348      8.791127
  H      -1.043704     -6.600707      7.375195
  N      -4.170891     -2.681246      5.343550
  H      -4.296878     -2.727519      6.354105
  H      -4.532559     -1.778683      5.035638
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896200943843
  N      -3.243694     -3.529913      2.474011
  C      -3.123157     -4.486631      1.365511
  C      -2.487956     -5.772170      1.858838
  N      -3.219717     -6.266050      3.046045
  C      -4.440961     -7.026589      2.700318
  C      -5.462544     -6.790529      3.802759
  N      -5.664018     -5.342640      3.972122
  Mo     -3.915677     -4.374073      4.190080
  N      -2.681553     -5.254202      5.543494
  C      -1.644490     -6.042749      4.880296
  C      -2.330115     -7.028997      3.951498
  H      -1.019163     -6.605034      5.586171
  H      -0.943016     -5.406589      4.305132
  H      -2.942274     -7.698785      4.570142
  H      -1.617136     -7.637044      3.364185
  H      -6.394367     -7.318503      3.549709
  H      -5.099027     -7.242919      4.743864
  H      -4.835093     -6.631862      1.754642
  H      -4.205226     -8.098014      2.562150
  H      -2.515983     -4.101617      0.538419
  H      -4.110690     -4.710015      0.918322
  H      -1.454869     -5.561389      2.170450
  H      -2.461254     -6.547245      1.069662
  C      -1.063818     -0.833394     -3.345654
  C      -1.719112     -0.680038     -1.974707
  C      -2.470364     -1.958496     -1.564958
  N      -3.137121     -1.965447     -0.267961
  C      -4.266044     -1.051562     -0.164998
  C      -5.016102     -1.321617      1.131998
  C      -4.084158     -1.179536      2.332628
  C      -2.845816     -2.102433      2.239827
  C      -1.804241     -1.735730      3.340368
  C      -1.411849     -0.242188      3.479168
  C       0.062440     -0.259207      3.905468
  C       0.638063     -1.429012      3.099418
  C      -0.454158     -2.503237      3.213350
  C      -2.212843     -1.838595      0.853639
  C     -10.157205      0.487150      4.558643
  C      -9.912311     -0.969142      4.950530
  C      -8.558482     -1.469685      4.451388
  N      -8.342387     -2.894117      4.664689
  C      -8.298873     -3.243938      6.088322
  C      -7.732771     -4.658810      6.286842
  C      -7.920491     -5.496922      5.027341
  C      -7.087032     -4.902904      3.861442
  C      -7.693333     -5.355784      2.494708
  C      -9.170033     -4.929520      2.263892
  C      -9.269147     -4.622405      0.764372
  C      -7.921914     -3.959014      0.461491
  C      -6.920694     -4.805843      1.262285
  C      -7.136429     -3.360818      3.974318
  C      -1.356350    -10.402600      9.578275
  C      -1.969680     -9.030909      9.305020
  C      -2.227571     -8.806299      7.805073
  N      -2.853100     -7.547890      7.425574
  C      -4.268587     -7.424443      7.814039
  C      -4.558939     -6.067957      8.450060
  C      -4.071137     -4.928094      7.556508
  C      -2.611742     -5.107968      7.023750
  C      -1.749982     -3.864040      7.385379
  C      -1.769769     -3.399056      8.871576
  C      -0.348787     -2.855217      9.172593
  C       0.343605     -2.761725      7.802344
  C      -0.253585     -3.942631      7.034837
  C      -2.047531     -6.370753      7.711831
  H      -0.526241      0.077884     -3.644275
  H      -1.814667     -1.048710     -4.121957
  H      -0.340504     -1.663930     -3.346908
  H      -2.418248      0.171669     -1.988498
  H      -0.951428     -0.443877     -1.220489
  H      -3.232590     -2.182915     -2.331995
  H      -1.756170     -2.802853     -1.573966
  H      -3.946909      0.017631     -0.183601
  H      -4.918538     -1.211646     -1.038448
  H      -5.864855     -0.626156      1.228433
  H      -5.429308     -2.340436      1.098277
  H      -3.745727     -0.131348      2.394522
  H      -4.635733     -1.396123      3.254888
  H      -2.283528     -2.040996      4.281153
  H      -1.500134      0.288221      2.517114
  H      -2.057378      0.285937      4.195566
  H       0.576649      0.696461      3.724775
  H       0.142273     -0.480265      4.983634
  H       0.764607     -1.121705      2.047206
  H       1.618885     -1.770158      3.462296
  H      -0.289186     -3.100831      4.121398
  H      -0.447579     -3.214224      2.376173
  H      -1.369138     -2.522778      0.677252
  H      -1.774887     -0.819828      0.898170
  H      -9.379608      1.146784      4.973716
  H     -10.147234      0.609654      3.464545
  H     -11.129101      0.844507      4.927355
  H      -9.972432     -1.069056      6.045669
  H     -10.700863     -1.615061      4.530200
  H      -7.748610     -0.863242      4.927058
  H      -8.491071     -1.283567      3.365631
  H      -9.321417     -3.183121      6.491789
  H      -7.681288     -2.509152      6.656272
  H      -6.656988     -4.600002      6.503162
  H      -8.207842     -5.134033      7.157698
  H      -7.616958     -6.539495      5.201962
  H      -8.984652     -5.515001      4.749284
  H      -7.663356     -6.455892      2.465877
  H      -9.880735     -5.704824      2.584002
  H      -9.393407     -4.024085      2.848332
  H      -9.361548     -5.556367      0.183876
  H     -10.134484     -3.991033      0.513110
  H      -7.930319     -2.922841      0.839996
  H      -7.683355     -3.912264     -0.611184
  H      -6.032957     -4.240230      1.576821
  H      -6.555883     -5.637677      0.640139
  H      -6.220983     -3.015711      4.490997
  H      -7.127542     -2.909792      2.971719
  H      -2.022898    -11.209578      9.235944
  H      -1.166555    -10.557875     10.649979
  H      -0.397629    -10.520161      9.049297
  H      -2.917629     -8.928412      9.858996
  H      -1.300734     -8.240412      9.681902
  H      -1.264898     -8.881164      7.266647
  H      -2.859824     -9.627627      7.423429
  H      -4.547943     -8.228394      8.517327
  H      -4.910960     -7.548892      6.920012
  H      -4.083417     -6.014411      9.442675
  H      -5.643040     -5.968590      8.616559
  H      -4.735035     -4.876582      6.681427
  H      -4.174175     -3.974683      8.094818
  H      -2.174651     -3.052347      6.772147
  H      -2.022392     -4.224574      9.553015
  H      -2.533602     -2.623062      9.024040
  H      -0.366790     -1.894638      9.706760
  H       0.199494     -3.566375      9.810395
  H       1.440943     -2.790715      7.871647
  H       0.068409     -1.819632      7.298584
  H       0.195437     -4.879836      7.405135
  H      -0.071141     -3.896120      5.953125
  H      -1.955939     -6.146396      8.794831
  H      -1.021841     -6.585180      7.383368
  N      -4.175386     -2.701908      5.355352
  H      -4.336481     -2.759811      6.360968
  H      -4.518656     -1.792446      5.045179
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896223556306
  N      -3.250522     -3.533250      2.468280
  C      -3.133351     -4.487815      1.357433
  C      -2.499824     -5.775450      1.847462
  N      -3.231185     -6.271308      3.034342
  C      -4.454274     -7.029266      2.689273
  C      -5.472937     -6.793143      3.794282
  N      -5.672580     -5.345328      3.964397
  Mo     -3.920941     -4.381193      4.182376
  N      -2.686129     -5.267551      5.531061
  C      -1.652300     -6.060819      4.868870
  C      -2.342088     -7.039667      3.935861
  H      -1.035580     -6.631403      5.575365
  H      -0.943869     -5.428388      4.297788
  H      -2.955678     -7.711458      4.551018
  H      -1.631590     -7.647184      3.345043
  H      -6.405377     -7.320609      3.543205
  H      -5.107407     -7.245682      4.734555
  H      -4.849756     -6.633354      1.744625
  H      -4.220151     -8.100824      2.549296
  H      -2.526400     -4.102164      0.530402
  H      -4.122019     -4.708134      0.911226
  H      -1.466122     -5.567155      2.159047
  H      -2.474868     -6.548869      1.056549
  C      -1.029216     -0.817772     -3.331307
  C      -1.692294     -0.669632     -1.963648
  C      -2.450538     -1.947583     -1.565369
  N      -3.125366     -1.958947     -0.272522
  C      -4.251033     -1.040829     -0.172181
  C      -5.009738     -1.313076      1.119052
  C      -4.084510     -1.178649      2.325131
  C      -2.849164     -2.105360      2.237050
  C      -1.812638     -1.743402      3.343407
  C      -1.412676     -0.251697      3.482838
  C       0.059887     -0.276331      3.914583
  C       0.631927     -1.449846      3.111416
  C      -0.466313     -2.518083      3.222959
  C      -2.207231     -1.841373      0.855048
  C     -10.158916      0.488095      4.572455
  C      -9.918320     -0.970646      4.957524
  C      -8.564582     -1.471683      4.458830
  N      -8.349852     -2.896839      4.668804
  C      -8.308501     -3.250590      6.091565
  C      -7.738641     -4.664335      6.287060
  C      -7.926788     -5.500820      5.026462
  C      -7.096066     -4.903728      3.859821
  C      -7.709599     -5.350530      2.494232
  C      -9.185549     -4.917518      2.271116
  C      -9.290427     -4.607801      0.772603
  C      -7.941962     -3.949660      0.464297
  C      -6.940573     -4.802846      1.258486
  C      -7.143593     -3.362268      3.978524
  C      -1.321326    -10.367839      9.623144
  C      -1.949352     -9.007284      9.328897
  C      -2.194875     -8.802277      7.824062
  N      -2.829532     -7.554671      7.424156
  C      -4.248806     -7.439825      7.800757
  C      -4.552313     -6.086274      8.436992
  C      -4.069729     -4.939172      7.549445
  C      -2.611620     -5.112968      7.011522
  C      -1.751053     -3.866014      7.364390
  C      -1.786257     -3.377748      8.843267
  C      -0.362826     -2.848539      9.156403
  C       0.342050     -2.767391      7.792111
  C      -0.250736     -3.955242      7.032090
  C      -2.037261     -6.367603      7.705069
  H      -0.486702      0.093213     -3.621906
  H      -1.775894     -1.026399     -4.113487
  H      -0.308587     -1.650688     -3.332838
  H      -2.388242      0.184722     -1.976898
  H      -0.928432     -0.440123     -1.203459
  H      -3.208713     -2.165378     -2.338343
  H      -1.739295     -2.794454     -1.574485
  H      -3.927333      0.027119     -0.184299
  H      -4.898901     -1.194227     -1.050291
  H      -5.856449     -0.614720      1.212775
  H      -5.426456     -2.330029      1.079172
  H      -3.741338     -0.132117      2.391272
  H      -4.641092     -1.394126      3.244594
  H      -2.299737     -2.044714      4.281405
  H      -1.494988      0.278427      2.520092
  H      -2.058347      0.280219      4.196356
  H       0.579801      0.676506      3.735078
  H       0.134933     -0.497063      4.993265
  H       0.763219     -1.144291      2.059230
  H       1.609921     -1.795777      3.477455
  H      -0.307803     -3.115298      4.132096
  H      -0.460642     -3.230496      2.386923
  H      -1.366205     -2.529636      0.681434
  H      -1.763157     -0.825391      0.905183
  H      -9.381123      1.143997      4.993109
  H     -10.145412      0.616369      3.479008
  H     -11.131081      0.845968      4.940030
  H      -9.981054     -1.076084      6.052005
  H     -10.707659     -1.612561      4.532447
  H      -7.754737     -0.867400      4.937442
  H      -8.495271     -1.282949      3.373677
  H      -9.332024     -3.193649      6.493198
  H      -7.693892     -2.515771      6.662847
  H      -6.662746     -4.602716      6.501522
  H      -8.210879     -5.141434      7.158438
  H      -7.621756     -6.543442      5.198083
  H      -8.991483     -5.520101      4.750216
  H      -7.685927     -6.450633      2.462808
  H      -9.898027     -5.690373      2.593280
  H      -9.402573     -4.012197      2.858232
  H      -9.388744     -5.540887      0.191604
  H     -10.154606     -3.973070      0.525786
  H      -7.943820     -2.914398      0.845500
  H      -7.708811     -3.901476     -0.609590
  H      -6.048140     -4.242106      1.568323
  H      -6.582908     -5.635230      0.632960
  H      -6.228095     -3.019976      4.497212
  H      -7.132135     -2.906990      2.977822
  H      -1.973536    -11.187132      9.282322
  H      -1.140872    -10.509685     10.698342
  H      -0.355522    -10.478441      9.105611
  H      -2.904052     -8.910672      9.872298
  H      -1.294390     -8.204130      9.703625
  H      -1.226079     -8.872798      7.296040
  H      -2.814309     -9.634690      7.445371
  H      -4.527809     -8.246091      8.501329
  H      -4.884003     -7.568760      6.902290
  H      -4.081003     -6.031859      9.431722
  H      -5.637728     -5.995476      8.600163
  H      -4.736481     -4.881396      6.676973
  H      -4.172327     -3.989901      8.095272
  H      -2.164753     -3.062224      6.734122
  H      -2.062475     -4.187105      9.534965
  H      -2.540570     -2.587762      8.970349
  H      -0.374696     -1.886912      9.688950
  H       0.172148     -3.564908      9.799899
  H       1.438757     -2.796821      7.871178
  H       0.071704     -1.829533      7.277623
  H       0.191442     -4.888638      7.419675
  H      -0.055920     -3.924251      5.952077
  H      -1.949890     -6.135766      8.787103
  H      -1.008341     -6.572376      7.379979
  N      -4.184700     -2.711094      5.351060
  H      -4.338146     -2.767626      6.358017
  H      -4.503914     -1.793193      5.039901
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896246637487
  N      -3.242331     -3.531357      2.466947
  C      -3.122901     -4.484532      1.355668
  C      -2.489341     -5.771843      1.846248
  N      -3.224140     -6.268845      3.030018
  C      -4.446380     -7.025064      2.679830
  C      -5.466506     -6.791042      3.783503
  N      -5.665962     -5.343904      3.956959
  Mo     -3.915553     -4.379513      4.179556
  N      -2.682658     -5.267411      5.529057
  C      -1.649853     -6.063238      4.868857
  C      -2.339516     -7.039556      3.933171
  H      -1.037308     -6.636848      5.576485
  H      -0.938451     -5.432468      4.299663
  H      -2.956272     -7.710751      4.545777
  H      -1.628563     -7.648298      3.344209
  H      -6.399066     -7.317506      3.530448
  H      -5.102025     -7.245701      4.723194
  H      -4.839812     -6.626318      1.735539
  H      -4.212552     -8.096331      2.537275
  H      -2.515027     -4.097472      0.529883
  H      -4.110832     -4.705364      0.908226
  H      -1.456779     -5.562894      2.161161
  H      -2.461199     -6.544411      1.054636
  C      -1.036897     -0.802236     -3.333451
  C      -1.699489     -0.658710     -1.965168
  C      -2.450015     -1.941298     -1.567168
  N      -3.124203     -1.957317     -0.274024
  C      -4.253933     -1.044630     -0.172479
  C      -5.010571     -1.321225      1.119040
  C      -4.085181     -1.181495      2.324390
  C      -2.845792     -2.102494      2.235505
  C      -1.809256     -1.736275      3.340482
  C      -1.415114     -0.243191      3.479350
  C       0.057079     -0.262935      3.912217
  C       0.633699     -1.433258      3.107848
  C      -0.460216     -2.505771      3.219291
  C      -2.206003     -1.836300      0.853044
  C     -10.171296      0.472945      4.587858
  C      -9.923886     -0.985524      4.969257
  C      -8.569379     -1.480011      4.466223
  N      -8.347949     -2.904555      4.673106
  C      -8.298262     -3.260070      6.095038
  C      -7.725030     -4.673193      6.285801
  C      -7.915534     -5.506448      5.023962
  C      -7.089949     -4.905285      3.855786
  C      -7.703951     -5.355377      2.491322
  C      -9.180999     -4.926080      2.268723
  C      -9.287703     -4.618394      0.769916
  C      -7.940449     -3.958745      0.459467
  C      -6.937092     -4.809322      1.253818
  C      -7.142485     -3.364265      3.977053
  C      -1.368760    -10.365194      9.645484
  C      -1.983556     -9.000379      9.343681
  C      -2.227580     -8.802079      7.837659
  N      -2.849805     -7.550827      7.429844
  C      -4.267702     -7.420187      7.806053
  C      -4.555939     -6.063138      8.440242
  C      -4.063595     -4.923426      7.549088
  C      -2.607941     -5.111632      7.009567
  C      -1.736543     -3.871720      7.361816
  C      -1.760766     -3.386888      8.842047
  C      -0.333078     -2.866106      9.148442
  C       0.363692     -2.783622      7.780303
  C      -0.238277     -3.967420      7.021254
  C      -2.045660     -6.370469      7.705373
  H      -0.500476      0.112207     -3.624167
  H      -1.782977     -1.015191     -4.114887
  H      -0.311106     -1.630513     -3.336036
  H      -2.400239      0.191610     -1.977378
  H      -0.936176     -0.425300     -1.205735
  H      -3.207422     -2.162937     -2.339694
  H      -1.733968     -2.783959     -1.577104
  H      -3.935497      0.024843     -0.184009
  H      -4.901661     -1.200433     -1.050199
  H      -5.860871     -0.627424      1.212986
  H      -5.421541     -2.340550      1.079022
  H      -3.747106     -0.133233      2.389886
  H      -4.640658     -1.399577      3.243938
  H      -2.293848     -2.039356      4.279172
  H      -1.498506      0.285937      2.516224
  H      -2.063079      0.286728      4.192216
  H       0.573813      0.691924      3.734744
  H       0.131966     -0.485338      4.990586
  H       0.763096     -1.126307      2.055928
  H       1.613109     -1.775532      3.473242
  H      -0.299002     -3.102467      4.128105
  H      -0.452139     -3.218119      2.383357
  H      -1.362837     -2.521565      0.678627
  H      -1.765598     -0.818675      0.902576
  H      -9.394863      1.130873      5.007581
  H     -10.161565      0.603680      3.494764
  H     -11.143701      0.826129      4.959029
  H      -9.983254     -1.093297      6.063603
  H     -10.711828     -1.629738      4.545295
  H      -7.761034     -0.873016      4.943782
  H      -8.503525     -1.289010      3.381312
  H      -9.319758     -3.205622      6.501870
  H      -7.682029     -2.524985      6.664028
  H      -6.648606     -4.611263      6.497874
  H      -8.194608     -5.153153      7.157002
  H      -7.608010     -6.548894      5.192048
  H      -8.980995     -5.526876      4.751275
  H      -7.678273     -6.455508      2.461946
  H      -9.891266     -5.700082      2.592746
  H      -9.399487     -4.020592      2.854700
  H      -9.385248     -5.552342      0.190286
  H     -10.152959     -3.985196      0.523348
  H      -7.943527     -2.923161      0.839512
  H      -7.708034     -3.911267     -0.614497
  H      -6.044338     -4.247803      1.561191
  H      -6.580782     -5.642920      0.629183
  H      -6.226981     -3.019161      4.493462
  H      -7.136749     -2.907684      2.977001
  H      -2.028724    -11.179993      9.309156
  H      -1.189810    -10.502807     10.721387
  H      -0.404129    -10.487887      9.128724
  H      -2.936846     -8.891214      9.887058
  H      -1.320320     -8.201770      9.713265
  H      -1.259657     -8.885439      7.309983
  H      -2.855238     -9.630559      7.464251
  H      -4.554893     -8.222356      8.507848
  H      -4.904858     -7.543340      6.908142
  H      -4.081039     -6.011710      9.433435
  H      -5.639714     -5.960769      8.606488
  H      -4.731724     -4.859597      6.678204
  H      -4.156416     -3.972392      8.093788
  H      -2.148787     -3.062900      6.737147
  H      -2.038403     -4.195515      9.534004
  H      -2.509472     -2.592485      8.974524
  H      -0.336804     -1.906725      9.684981
  H       0.202337     -3.587808      9.785500
  H       1.460652     -2.817309      7.852553
  H       0.093573     -1.843533      7.269746
  H       0.202075     -4.902988      7.405172
  H      -0.048740     -3.935394      5.940488
  H      -1.954599     -6.135658      8.786628
  H      -1.019416     -6.586989      7.379317
  N      -4.183509     -2.709309      5.347100
  H      -4.325930     -2.764693      6.355149
  H      -4.518731     -1.797216      5.037686
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896249211557
  N      -3.247145     -3.531515      2.470455
  C      -3.128357     -4.484350      1.358669
  C      -2.494317     -5.771913      1.847857
  N      -3.228543     -6.269489      3.031731
  C      -4.452214     -7.023934      2.681827
  C      -5.471516     -6.788789      3.786082
  N      -5.668611     -5.341200      3.960619
  Mo     -3.917052     -4.380056      4.184021
  N      -2.683349     -5.271081      5.531145
  C      -1.652057     -6.067641      4.869389
  C      -2.344021     -7.042093      3.933371
  H      -1.040337     -6.643363      5.576067
  H      -0.940234     -5.437525      4.300046
  H      -2.961089     -7.713297      4.545702
  H      -1.634257     -7.651235      3.343337
  H      -6.405280     -7.313513      3.533452
  H      -5.107263     -7.244835      4.725225
  H      -4.845611     -6.624307      1.737880
  H      -4.219946     -8.095448      2.538679
  H      -2.521332     -4.096641      0.532589
  H      -4.116530     -4.705258      0.911835
  H      -1.461487     -5.563186      2.162160
  H      -2.466780     -6.543920      1.055648
  C      -1.045518     -0.802689     -3.331171
  C      -1.706947     -0.658859     -1.962282
  C      -2.457657     -1.941149     -1.563668
  N      -3.130633     -1.957132     -0.269800
  C      -4.259736     -1.043723     -0.166780
  C      -5.015097     -1.319918      1.125736
  C      -4.087953     -1.181115      2.330137
  C      -2.849259     -2.103084      2.239312
  C      -1.810830     -1.738638      3.342993
  C      -1.415024     -0.246151      3.482530
  C       0.056982     -0.268142      3.915980
  C       0.632579     -1.438306      3.110477
  C      -0.462711     -2.509721      3.220122
  C      -2.210961     -1.836953      0.856238
  C     -10.160875      0.488181      4.563530
  C      -9.916405     -0.969053      4.951658
  C      -8.563196     -1.468856      4.450374
  N      -8.344969     -2.892959      4.663449
  C      -8.295342     -3.242030      6.086978
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  C      -7.919573     -5.494508      5.025982
  C      -7.091479     -4.900394      3.856177
  C      -7.703353     -5.355820      2.492764
  C      -9.181612     -4.931527      2.268246
  C      -9.288058     -4.626728      0.768743
  C      -7.942447     -3.963483      0.458277
  C      -6.937110     -4.809212      1.255174
  C      -7.140706     -3.358652      3.968858
  C      -1.345119    -10.367610      9.643656
  C      -1.966953     -9.005925      9.341927
  C      -2.208936     -8.807768      7.835529
  N      -2.836624     -7.559410      7.426798
  C      -4.255479     -7.435252      7.802296
  C      -4.549250     -6.081878      8.441576
  C      -4.062704     -4.937100      7.553712
  C      -2.607157     -5.117842      7.011743
  C      -1.741777     -3.874177      7.365608
  C      -1.770667     -3.389319      8.845966
  C      -0.345021     -2.865389      9.155851
  C       0.353310     -2.777297      7.788890
  C      -0.242752     -3.962139      7.026592
  C      -2.037815     -6.375601      7.703613
  H      -0.508984      0.111584     -3.622351
  H      -1.792381     -1.015355     -4.111998
  H      -0.320054     -1.631295     -3.334357
  H      -2.407389      0.191745     -1.973966
  H      -0.942862     -0.425672     -1.203519
  H      -3.216005     -2.162294     -2.335458
  H      -1.741998     -2.784142     -1.574459
  H      -3.940741      0.025610     -0.178472
  H      -4.908628     -1.198965     -1.043784
  H      -5.864719     -0.625404      1.220843
  H      -5.427159     -2.338926      1.085977
  H      -3.749509     -0.133003      2.395977
  H      -4.642971     -1.399595      3.249862
  H      -2.294464     -2.041739      4.282241
  H      -1.497162      0.283240      2.519394
  H      -2.062625      0.284404      4.195272
  H       0.575085      0.686297      3.740076
  H       0.130925     -0.492024      4.994116
  H       0.762761     -1.130161      2.058977
  H       1.611428     -1.782225      3.475925
  H      -0.302109     -3.108199      4.127963
  H      -0.455581     -3.220857      2.383089
  H      -1.368578     -2.522894      0.680516
  H      -1.769869     -0.819620      0.905575
  H      -9.382525      1.146333      4.979451
  H     -10.151916      0.613778      3.469791
  H     -11.132175      0.845291      4.933954
  H      -9.975403     -1.071464      6.046596
  H     -10.706023     -1.613616      4.531286
  H      -7.753341     -0.861504      4.924981
  H      -8.497185     -1.282612      3.364595
  H      -9.316333     -3.181917      6.494323
  H      -7.676005     -2.506552      6.652078
  H      -6.650853     -4.597782      6.497159
  H      -8.199540     -5.131099      7.157004
  H      -7.615081     -6.537139      5.198674
  H      -8.984895     -5.512883      4.752443
  H      -7.673705     -6.455981      2.465668
  H      -9.889591     -5.707243      2.593294
  H      -9.403573     -4.025781      2.852602
  H      -9.382496     -5.561922      0.190529
  H     -10.155006     -3.996425      0.520594
  H      -7.949127     -2.927158      0.836383
  H      -7.708816     -3.917110     -0.615455
  H      -6.046706     -4.244147      1.562758
  H      -6.577504     -5.642896      0.632447
  H      -6.224206     -3.012217      4.482516
  H      -7.135485     -2.908123      2.965933
  H      -1.999737    -11.185813      9.305003
  H      -1.167797    -10.505365     10.719847
  H      -0.378637    -10.484346      9.128877
  H      -2.921983     -8.902808      9.883579
  H      -1.308915     -8.204050      9.713745
  H      -1.239435     -8.886044      7.309838
  H      -2.831580     -9.639201      7.460319
  H      -4.540006     -8.241344      8.500671
  H      -4.891757     -7.557499      6.903621
  H      -4.072987     -6.031802      9.434253
  H      -5.633244     -5.984686      8.609684
  H      -4.732210     -4.872941      6.683968
  H      -4.159023     -3.988247      8.101722
  H      -2.157380     -3.067128      6.740720
  H      -2.048874     -4.197789      9.537886
  H      -2.521080     -2.596053      8.976005
  H      -0.352162     -1.907727      9.695473
  H       0.191748     -3.587615      9.791283
  H       1.450319     -2.806695      7.862570
  H       0.080169     -1.837270      7.279795
  H       0.201690     -4.896482      7.408979
  H      -0.052273     -3.926974      5.946072
  H      -1.946536     -6.142476      8.785181
  H      -1.011064     -6.586558      7.375396
  N      -4.181137     -2.710422      5.353008
  H      -4.326684     -2.766118      6.360405
  H      -4.510490     -1.796167      5.044071
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896256325635
  N      -3.245979     -3.534590      2.467156
  C      -3.124613     -4.487632      1.355573
  C      -2.490552     -5.774900      1.845797
  N      -3.226318     -6.272997      3.028584
  C      -4.449641     -7.027696      2.677122
  C      -5.470770     -6.791934      3.779763
  N      -5.668320     -5.343966      3.953436
  Mo     -3.916762     -4.383660      4.180018
  N      -2.684530     -5.274781      5.528823
  C      -1.652034     -6.071283      4.868648
  C      -2.342582     -7.045523      3.931185
  H      -1.042128     -6.647820      5.576193
  H      -0.939130     -5.441237      4.300608
  H      -2.960153     -7.717406      4.542276
  H      -1.631627     -7.654168      3.341969
  H      -6.404064     -7.316926      3.526273
  H      -5.107808     -7.247653      4.719610
  H      -4.841708     -6.628845      1.732300
  H      -4.217098     -8.099294      2.535038
  H      -2.516629     -4.099605      0.530426
  H      -4.111805     -4.709458      0.907036
  H      -1.458332     -5.565411      2.161688
  H      -2.461266     -6.546844      1.053540
  C      -1.046383     -0.798830     -3.332642
  C      -1.707567     -0.656373     -1.963389
  C      -2.457797     -1.939242     -1.565705
  N      -3.130353     -1.956748     -0.271535
  C      -4.259574     -1.043547     -0.167016
  C      -5.014178     -1.321063      1.125777
  C      -4.086329     -1.183726      2.329943
  C      -2.847773     -2.105928      2.237357
  C      -1.808836     -1.742794      3.341128
  C      -1.413479     -0.250451      3.482686
  C       0.058342     -0.272605      3.916920
  C       0.634862     -1.441712      3.110368
  C      -0.460402     -2.513528      3.217470
  C      -2.210215     -1.837615      0.854316
  C     -10.160950      0.481953      4.585853
  C      -9.915651     -0.976972      4.967307
  C      -8.563036     -1.474386      4.461944
  N      -8.344568     -2.899478      4.668054
  C      -8.292940     -3.254890      6.089926
  C      -7.725700     -4.670653      6.279965
  C      -7.919507     -5.502608      5.017880
  C      -7.091672     -4.903256      3.850592
  C      -7.705015     -5.351493      2.485191
  C      -9.181521     -4.919854      2.262478
  C      -9.286926     -4.608224      0.764283
  C      -7.938553     -3.949608      0.456236
  C      -6.936708     -4.802833      1.249645
  C      -7.140914     -3.361944      3.970062
  C      -1.350538    -10.355423      9.666507
  C      -1.973131     -8.995864      9.356478
  C      -2.208594     -8.804444      7.848151
  N      -2.835998     -7.558622      7.430757
  C      -4.256310     -7.433523      7.801355
  C      -4.552576     -6.079080      8.437539
  C      -4.064684     -4.935736      7.548356
  C      -2.608418     -5.117741      7.008798
  C      -1.744000     -3.872493      7.359438
  C      -1.772525     -3.384176      8.838879
  C      -0.345906     -2.862906      9.148305
  C       0.351463     -2.774753      7.780872
  C      -0.245362     -3.959573      7.018938
  C      -2.038584     -6.373043      7.704621
  H      -0.510102      0.115893     -3.623065
  H      -1.793464     -1.010910     -4.113495
  H      -0.320755     -1.627349     -3.336729
  H      -2.408334      0.194011     -1.974230
  H      -0.943322     -0.423553     -1.204625
  H      -3.216439     -2.159777     -2.337441
  H      -1.741899     -2.782053     -1.577605
  H      -3.940748      0.025878     -0.177726
  H      -4.908977     -1.198006     -1.043836
  H      -5.863765     -0.626626      1.222195
  H      -5.426211     -2.339994      1.085335
  H      -3.748200     -0.135635      2.397184
  H      -4.641343     -1.403742      3.249319
  H      -2.291956     -2.047253      4.280214
  H      -1.495043      0.279845      2.519951
  H      -2.061621      0.279213      4.195625
  H       0.576411      0.682185      3.742598
  H       0.131507     -0.497817      4.994856
  H       0.766045     -1.132046      2.059405
  H       1.613405     -1.786048      3.476383
  H      -0.300137     -3.113475      4.124530
  H      -0.452574     -3.223457      2.379381
  H      -1.367570     -2.522913      0.677236
  H      -1.769810     -0.820053      0.904950
  H      -9.381878      1.138380      5.003296
  H     -10.153963      0.612272      3.492604
  H     -11.131694      0.837312      4.959567
  H      -9.972999     -1.084050      6.061952
  H     -10.705804     -1.619889      4.545335
  H      -7.752615     -0.869169      4.938362
  H      -8.498433     -1.282899      3.376938
  H      -9.313283     -3.196007      6.499170
  H      -7.672214     -2.522379      6.657376
  H      -6.648922     -4.613552      6.492178
  H      -8.197403     -5.149185      7.150903
  H      -7.615518     -6.546230      5.185408
  H      -8.985026     -5.518839      4.744798
  H      -7.679945     -6.451607      2.453807
  H      -9.892774     -5.694046      2.584157
  H      -9.399781     -4.015692      2.850815
  H      -9.385764     -5.540532      0.182090
  H     -10.151128     -3.972929      0.519136
  H      -7.940674     -2.914669      0.838363
  H      -7.705025     -3.900209     -0.617447
  H      -6.044038     -4.242734      1.559663
  H      -6.580783     -5.635598      0.623509
  H      -6.223971     -3.017540      4.484297
  H      -7.137358     -2.907374      2.968942
  H      -2.002386    -11.176039      9.328175
  H      -1.177926    -10.488525     10.744099
  H      -0.381509    -10.472718      9.156544
  H      -2.930789     -8.892247      9.893497
  H      -1.317965     -8.191538      9.728130
  H      -1.236551     -8.883885      7.327237
  H      -2.828483     -9.638329      7.473771
  H      -4.542937     -8.238703      8.499925
  H      -4.889705     -7.557684      6.900913
  H      -4.078093     -6.026770      9.430997
  H      -5.637009     -5.982095      8.603313
  H      -4.732548     -4.873689      6.677175
  H      -4.162475     -3.985677      8.093994
  H      -2.161252     -3.067293      6.733136
  H      -2.053514     -4.189813      9.533009
  H      -2.520817     -2.588400      8.966230
  H      -0.351073     -1.905926      9.689238
  H       0.190338     -3.586890      9.782308
  H       1.448563     -2.804468      7.853709
  H       0.078239     -1.834582      7.272042
  H       0.200074     -4.893856      7.400573
  H      -0.056279     -3.924155      5.938098
  H      -1.948796     -6.136473      8.785503
  H      -1.011331     -6.584008      7.377903
  N      -4.183191     -2.714298      5.348969
  H      -4.338549     -2.770681      6.354949
  H      -4.507450     -1.798678      5.038619
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896258277945
  N      -3.246368     -3.533278      2.465850
  C      -3.126456     -4.486122      1.354135
  C      -2.491650     -5.773237      1.843712
  N      -3.225892     -6.271066      3.027552
  C      -4.448945     -7.026748      2.677429
  C      -5.469292     -6.791613      3.780746
  N      -5.667822     -5.343806      3.954331
  Mo     -3.916716     -4.382060      4.179029
  N      -2.682784     -5.271695      5.527167
  C      -1.650324     -6.067977      4.866712
  C      -2.340856     -7.042681      3.929657
  H      -1.040184     -6.644462      5.574010
  H      -0.937927     -5.437751      4.298277
  H      -2.957512     -7.715118      4.541021
  H      -1.629749     -7.650717      3.340012
  H      -6.402297     -7.317295      3.527716
  H      -5.105515     -7.246960      4.720462
  H      -4.842121     -6.628463      1.732806
  H      -4.215679     -8.098192      2.535421
  H      -2.519812     -4.097938      0.528060
  H      -4.114443     -4.707902      0.907216
  H      -1.459056     -5.563734      2.158275
  H      -2.463412     -6.545399      1.051656
  C      -1.040027     -0.801395     -3.333077
  C      -1.702654     -0.658173     -1.964627
  C      -2.453720     -1.940623     -1.567302
  N      -3.127806     -1.957365     -0.273936
  C      -4.256615     -1.043511     -0.171230
  C      -5.012841     -1.319951      1.120800
  C      -4.086501     -1.182297      2.326063
  C      -2.848012     -2.104683      2.235406
  C      -1.809873     -1.740639      3.339549
  C      -1.415020     -0.248107      3.480695
  C       0.056588     -0.269656      3.915593
  C       0.633786     -1.438819      3.109698
  C      -0.461187     -2.510915      3.216715
  C      -2.208925     -1.837647      0.852868
  C     -10.166693      0.476675      4.592514
  C      -9.919709     -0.982266      4.972687
  C      -8.566642     -1.477791      4.466667
  N      -8.346628     -2.902807      4.671524
  C      -8.293754     -3.259196      6.093111
  C      -7.726032     -4.675015      6.281552
  C      -7.919234     -5.505429      5.018350
  C      -7.091587     -4.904387      3.851803
  C      -7.704034     -5.352428      2.485961
  C      -9.181208     -4.923008      2.263492
  C      -9.286828     -4.609261      0.765743
  C      -7.939221     -3.948594      0.458778
  C      -6.936438     -4.801918      1.250857
  C      -7.142362     -3.363267      3.973235
  C      -1.359288    -10.353640      9.667551
  C      -1.979743     -8.993362      9.356431
  C      -2.214021     -8.802654      7.847877
  N      -2.838974     -7.556113      7.428908
  C      -4.259309     -7.428362      7.798598
  C      -4.552880     -6.074076      8.436171
  C      -4.063218     -4.931357      7.547155
  C      -2.607232     -5.115538      7.007486
  C      -1.740262     -3.872517      7.359309
  C      -1.768257     -3.385252      8.839117
  C      -0.340389     -2.868301      9.149712
  C       0.357516     -2.780083      7.782633
  C      -0.241622     -3.963046      7.019722
  C      -2.039861     -6.371778      7.703334
  H      -0.503125      0.113005     -3.623255
  H      -1.786303     -1.013504     -4.114650
  H      -0.314704     -1.630147     -3.336067
  H      -2.403112      0.192426     -1.976592
  H      -0.939166     -0.425254     -1.205154
  H      -3.211509     -2.161237     -2.339828
  H      -1.738120     -2.783673     -1.577966
  H      -3.937179      0.025712     -0.182126
  H      -4.905038     -1.198051     -1.048728
  H      -5.862225     -0.625099      1.215741
  H      -5.425320     -2.338657      1.080289
  H      -3.748262     -0.134249      2.393157
  H      -4.642462     -1.401838      3.244961
  H      -2.293460     -2.044807      4.278454
  H      -1.496351      0.281783      2.517740
  H      -2.063629      0.281605      4.193135
  H       0.574475      0.685197      3.741260
  H       0.129357     -0.494585      4.993620
  H       0.765370     -1.129429      2.058722
  H       1.612227     -1.782745      3.476269
  H      -0.301084     -3.110389      4.124039
  H      -0.452722     -3.221112      2.378879
  H      -1.366169     -2.523157      0.677188
  H      -1.768436     -0.820124      0.903208
  H      -9.388162      1.133564      5.010160
  H     -10.160291      0.607904      3.499400
  H     -11.137630      0.830695      4.966908
  H      -9.976745     -1.090314      6.067225
  H     -10.709220     -1.625699      4.550364
  H      -7.756822     -0.872034      4.943378
  H      -8.502476     -1.285355      3.381825
  H      -9.313715     -3.200806      6.503311
  H      -7.672620     -2.526946      6.660455
  H      -6.649352     -4.618012      6.494136
  H      -8.197790     -5.154818      7.151736
  H      -7.615149     -6.549153      5.184820
  H      -8.984653     -5.521629      4.744992
  H      -7.677098     -6.452451      2.454033
  H      -9.891232     -5.698798      2.583948
  H      -9.400896     -4.020092      2.853148
  H      -9.384546     -5.540774      0.182158
  H     -10.151761     -3.974648      0.521493
  H      -7.942624     -2.914285      0.842524
  H      -7.705548     -3.897080     -0.614743
  H      -6.043875     -4.241719      1.561071
  H      -6.580349     -5.633770      0.623635
  H      -6.226088     -3.018843      4.488536
  H      -7.138598     -2.907161      2.972863
  H      -2.012077    -11.173485      9.329259
  H      -1.187566    -10.486419     10.745297
  H      -0.390122    -10.472655      9.158305
  H      -2.937479     -8.888209      9.892963
  H      -1.323646     -8.189827      9.728091
  H      -1.241853     -8.884258      7.327606
  H      -2.835155     -9.635761      7.473851
  H      -4.548102     -8.234039      8.495608
  H      -4.892257     -7.549597      6.897468
  H      -4.077947     -6.023360      9.429474
  H      -5.637034     -5.975123      8.602338
  H      -4.731177     -4.868150      6.676118
  H      -4.159677     -3.981123      8.092615
  H      -2.155210     -3.065829      6.733470
  H      -2.052214     -4.190396      9.532653
  H      -2.514288     -2.587362      8.966397
  H      -0.343111     -1.912214      9.692185
  H       0.193786     -3.594741      9.782633
  H       1.454515     -2.812149      7.855662
  H       0.086296     -1.838908      7.274571
  H       0.201253     -4.898518      7.401349
  H      -0.051638     -3.927740      5.939073
  H      -1.950442     -6.135226      8.784318
  H      -1.012742     -6.584356      7.377398
  N      -4.184484     -2.712355      5.346779
  H      -4.330781     -2.765969      6.354398
  H      -4.508798     -1.796593      5.036543
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896259169522
  N      -3.246831     -3.534009      2.465430
  C      -3.126788     -4.486563      1.353558
  C      -2.492183     -5.773806      1.842972
  N      -3.226953     -6.271733      3.026385
  C      -4.450293     -7.026572      2.675546
  C      -5.470676     -6.791743      3.778788
  N      -5.668774     -5.343975      3.953257
  Mo     -3.917316     -4.382974      4.178492
  N      -2.683346     -5.273236      5.526351
  C      -1.651570     -6.070369      4.865945
  C      -2.342690     -7.044215      3.928418
  H      -1.042482     -6.647916      5.573320
  H      -0.938384     -5.440721      4.297883
  H      -2.959966     -7.716511      4.539319
  H      -1.631813     -7.652533      3.338797
  H      -6.403818     -7.316905      3.525198
  H      -5.107306     -7.247810      4.718304
  H      -4.843119     -6.627486      1.731102
  H      -4.217513     -8.098025      2.532875
  H      -2.520192     -4.098164      0.527569
  H      -4.114814     -4.708203      0.906648
  H      -1.459699     -5.564472      2.158002
  H      -2.463735     -6.545791      1.050763
  C      -1.036783     -0.798276     -3.331145
  C      -1.700490     -0.656113     -1.963108
  C      -2.451840     -1.938877     -1.567398
  N      -3.126973     -1.956660     -0.274577
  C      -4.255742     -1.042779     -0.172046
  C      -5.012967     -1.320447      1.119073
  C      -4.087809     -1.183404      2.325315
  C      -2.848874     -2.105290      2.235176
  C      -1.811414     -1.740814      3.339797
  C      -1.417355     -0.248115      3.481178
  C       0.053968     -0.268997      3.916999
  C       0.632227     -1.437822      3.111406
  C      -0.462322     -2.510427      3.217598
  C      -2.208956     -1.837717      0.853055
  C     -10.167374      0.476764      4.592236
  C      -9.920088     -0.981998      4.972870
  C      -8.567272     -1.477690      4.466286
  N      -8.347286     -2.902712      4.671139
  C      -8.293210     -3.258877      6.092746
  C      -7.726661     -4.675266      6.280861
  C      -7.920294     -5.505227      5.017423
  C      -7.092502     -4.904369      3.850908
  C      -7.705147     -5.352519      2.485199
  C      -9.182317     -4.922884      2.263256
  C      -9.288328     -4.608423      0.765687
  C      -7.940586     -3.948153      0.458511
  C      -6.937827     -4.802168      1.249868
  C      -7.143207     -3.363194      3.972454
  C      -1.357147    -10.349845      9.673535
  C      -1.978115     -8.990310      9.360106
  C      -2.212895     -8.802713      7.851276
  N      -2.837841     -7.557030      7.429605
  C      -4.257974     -7.428297      7.799994
  C      -4.550431     -6.074165      8.438278
  C      -4.061729     -4.931772      7.548279
  C      -2.606590     -5.116485      7.006549
  C      -1.738831     -3.873637      7.357124
  C      -1.766904     -3.384803      8.836501
  C      -0.337919     -2.871852      9.148077
  C       0.360207     -2.783584      7.781215
  C      -0.240150     -3.965722      7.018003
  C      -2.038374     -6.372396      7.702107
  H      -0.499692      0.116364     -3.620157
  H      -1.782440     -1.009787     -4.113445
  H      -0.311454     -1.627000     -3.334183
  H      -2.400947      0.194476     -1.975001
  H      -0.937589     -0.423753     -1.202892
  H      -3.209010     -2.158883     -2.340686
  H      -1.736239     -2.781912     -1.578120
  H      -3.936189      0.026411     -0.181677
  H      -4.903466     -1.196464     -1.050191
  H      -5.862695     -0.626006      1.213810
  H      -5.424982     -2.339279      1.077342
  H      -3.750140     -0.135265      2.393585
  H      -4.644745     -1.404035      3.243373
  H      -2.295176     -2.045282      4.278511
  H      -1.498296      0.281659      2.518138
  H      -2.066631      0.281312      4.193203
  H       0.571552      0.686077      3.743084
  H       0.126126     -0.494001      4.995047
  H       0.764475     -1.128264      2.060576
  H       1.610518     -1.781360      3.478691
  H      -0.302464     -3.109852      4.124955
  H      -0.452921     -3.220522      2.379709
  H      -1.366177     -2.523222      0.677568
  H      -1.768390     -0.820281      0.904199
  H      -9.388533      1.133817      5.009002
  H     -10.161826      0.607509      3.499076
  H     -11.138018      0.830896      4.967237
  H      -9.976491     -1.089552      6.067469
  H     -10.709797     -1.625646      4.551285
  H      -7.757206     -0.871911      4.942513
  H      -8.503617     -1.285335      3.381401
  H      -9.312621     -3.199371      6.504080
  H      -7.670682     -2.527100      6.659168
  H      -6.649982     -4.619336      6.493526
  H      -8.198886     -5.154980      7.150827
  H      -7.616842     -6.549151      5.183756
  H      -8.985681     -5.520789      4.744027
  H      -7.678236     -6.452534      2.453472
  H      -9.892342     -5.698695      2.583605
  H      -9.401584     -4.020185      2.853375
  H      -9.386725     -5.539584      0.181693
  H     -10.153063     -3.973302      0.522093
  H      -7.943516     -2.913994      0.842607
  H      -7.707255     -3.896274     -0.615049
  H      -6.044751     -4.242660      1.559829
  H      -6.582648     -5.634122      0.622275
  H      -6.226950     -3.018930      4.487855
  H      -7.139586     -2.906926      2.972199
  H      -2.009758    -11.170486      9.336883
  H      -1.185186    -10.480586     10.751478
  H      -0.388063    -10.469519      9.164322
  H      -2.935643     -8.884615      9.896884
  H      -1.322113     -8.185966      9.730136
  H      -1.240909     -8.885518      7.330893
  H      -2.834206     -9.636584      7.479269
  H      -4.546829     -8.234371      8.496425
  H      -4.891425     -7.548450      6.899100
  H      -4.074087     -6.023570      9.430899
  H      -5.634313     -5.974889      8.605872
  H      -4.730971     -4.868705      6.678204
  H      -4.157242     -3.981319      8.093517
  H      -2.153172     -3.067385      6.730383
  H      -2.054398     -4.188013      9.530822
  H      -2.510490     -2.584315      8.961840
  H      -0.338332     -1.916622      9.692048
  H       0.194463     -3.600634      9.779832
  H       1.457159     -2.816890      7.854271
  H       0.089965     -1.841916      7.273553
  H       0.201623     -4.901654      7.399685
  H      -0.049814     -3.930630      5.937432
  H      -1.947480     -6.135133      8.782819
  H      -1.011744     -6.585231      7.374777
  N      -4.185271     -2.713228      5.345921
  H      -4.334594     -2.766978      6.353071
  H      -4.512637     -1.798658      5.035404
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896259547664
  N      -3.247101     -3.534261      2.465121
  C      -3.126678     -4.486451      1.353001
  C      -2.491703     -5.773659      1.842009
  N      -3.226571     -6.272084      3.025145
  C      -4.450032     -7.026572      2.673888
  C      -5.470414     -6.792113      3.777141
  N      -5.668521     -5.344341      3.952053
  Mo     -3.917068     -4.383758      4.178150
  N      -2.683032     -5.274498      5.525684
  C      -1.651431     -6.071786      4.865164
  C      -2.342584     -7.045046      3.927024
  H      -1.042941     -6.650051      5.572468
  H      -0.937841     -5.442184      4.297572
  H      -2.960084     -7.717626      4.537401
  H      -1.631601     -7.653153      3.337320
  H      -6.403572     -7.317149      3.523308
  H      -5.107163     -7.248482      4.716550
  H      -4.842713     -6.626996      1.729588
  H      -4.217408     -8.097996      2.530756
  H      -2.520364     -4.097480      0.527080
  H      -4.114659     -4.708312      0.906102
  H      -1.459314     -5.564177      2.157279
  H      -2.462976     -6.545392      1.049575
  C      -1.038349     -0.796615     -3.331205
  C      -1.701966     -0.654927     -1.963063
  C      -2.452984     -1.937950     -1.567614
  N      -3.128068     -1.956237     -0.274751
  C      -4.256866     -1.042416     -0.171809
  C      -5.014002     -1.320752      1.119197
  C      -4.088913     -1.184036      2.325582
  C      -2.849603     -2.105434      2.235083
  C      -1.811965     -1.740901      3.339496
  C      -1.418255     -0.248160      3.481193
  C       0.053004     -0.268881      3.917190
  C       0.631631     -1.437308      3.111276
  C      -0.462729     -2.510195      3.216837
  C      -2.209947     -1.837532      0.852865
  C     -10.166163      0.476575      4.594066
  C      -9.918377     -0.982057      4.974881
  C      -8.566267     -1.477998      4.466624
  N      -8.346298     -2.903078      4.671136
  C      -8.290092     -3.259211      6.092690
  C      -7.725333     -4.676510      6.279916
  C      -7.920045     -5.505623      5.016076
  C      -7.092234     -4.904748      3.849682
  C      -7.704624     -5.352738      2.483859
  C      -9.181909     -4.923366      2.262134
  C      -9.287925     -4.607583      0.764838
  C      -7.940242     -3.946901      0.458270
  C      -6.937389     -4.801412      1.248928
  C      -7.142860     -3.363541      3.971201
  C      -1.359740    -10.346729      9.681270
  C      -1.980732     -8.987906      9.364659
  C      -2.212598     -8.802828      7.855104
  N      -2.836956     -7.557997      7.429814
  C      -4.257586     -7.428479      7.798500
  C      -4.550172     -6.074677      8.437353
  C      -4.061068     -4.932382      7.547409
  C      -2.605980     -5.117363      7.005782
  C      -1.738662     -3.874000      7.356061
  C      -1.766886     -3.385208      8.835573
  C      -0.337204     -2.875280      9.148384
  C       0.360600     -2.784372      7.781619
  C      -0.239969     -3.965216      7.016551
  C      -2.037703     -6.372974      7.701782
  H      -0.501514      0.118229     -3.620032
  H      -1.784035     -1.008121     -4.113474
  H      -0.312827     -1.625165     -3.334486
  H      -2.402609      0.195510     -1.974708
  H      -0.939025     -0.422551     -1.202894
  H      -3.210145     -2.157955     -2.340907
  H      -1.737197     -2.780822     -1.578545
  H      -3.937331      0.026782     -0.180975
  H      -4.904626     -1.195733     -1.049986
  H      -5.863905     -0.626570      1.214292
  H      -5.425817     -2.339664      1.076954
  H      -3.751807     -0.135778      2.394567
  H      -4.646022     -1.405605      3.243314
  H      -2.295280     -2.045681      4.278346
  H      -1.499144      0.281749      2.518222
  H      -2.067696      0.281006      4.193255
  H       0.570453      0.686339      3.743703
  H       0.125003     -0.494252      4.995163
  H       0.764114     -1.127300      2.060610
  H       1.609886     -1.780811      3.478682
  H      -0.302779     -3.110043      4.123886
  H      -0.453072     -3.219818      2.378563
  H      -1.367198     -2.522982      0.677084
  H      -1.769449     -0.820090      0.904164
  H      -9.386646      1.133734      5.009390
  H     -10.162302      0.606903      3.500853
  H     -11.136209      0.830872      4.970443
  H      -9.973297     -1.089180      6.069595
  H     -10.708666     -1.625848      4.554614
  H      -7.755495     -0.872343      4.941793
  H      -8.503943     -1.285603      3.381660
  H      -9.308582     -3.198033      6.505990
  H      -7.665312     -2.528290      6.657746
  H      -6.648537     -4.622150      6.492406
  H      -8.197990     -5.156206      7.149648
  H      -7.617386     -6.549875      5.181880
  H      -8.985481     -5.520207      4.742899
  H      -7.677173     -6.452721      2.451768
  H      -9.891747     -5.699614      2.581815
  H      -9.401331     -4.021219      2.853049
  H      -9.386363     -5.538171      0.179948
  H     -10.152681     -3.972249      0.521871
  H      -7.943380     -2.913045      0.843156
  H      -7.706803     -3.894047     -0.615212
  H      -6.044345     -4.242153      1.559402
  H      -6.582233     -5.632920      0.620717
  H      -6.226237     -3.019303      4.485923
  H      -7.140173     -2.907247      2.970958
  H      -2.011271    -11.168145      9.344428
  H      -1.189985    -10.475849     10.759755
  H      -0.389543    -10.466707      9.174260
  H      -2.939318     -8.882069      9.899530
  H      -1.325829     -8.182796      9.734938
  H      -1.239562     -8.886342      7.336796
  H      -2.832962     -9.637491      7.483315
  H      -4.547630     -8.235208      8.493598
  H      -4.889982     -7.547327      6.896707
  H      -4.074158     -6.024331      9.430134
  H      -5.634112     -5.975239      8.604463
  H      -4.730243     -4.869486      6.677220
  H      -4.156533     -3.981752      8.092342
  H      -2.153907     -3.068072      6.729513
  H      -2.057018     -4.187485      9.529868
  H      -2.508738     -2.582953      8.960022
  H      -0.336079     -1.921667      9.695192
  H       0.194309     -3.606754      9.777786
  H       1.457572     -2.817879      7.854292
  H       0.090233     -1.841759      7.275788
  H       0.202042     -4.901680      7.396574
  H      -0.049832     -3.928401      5.936013
  H      -1.946988     -6.135189      8.782374
  H      -1.011048     -6.585897      7.374656
  N      -4.184770     -2.714469      5.345960
  H      -4.334706     -2.767506      6.353077
  H      -4.508073     -1.798471      5.035307
140
Coordinates from ORCA-job /scratch/magstr/orcajob__5661801-CJZs/orca E -6291.896259712863
  N      -3.247035     -3.534453      2.464286
  C      -3.126508     -4.486697      1.352229
  C      -2.491347     -5.773765      1.841390
  N      -3.226202     -6.272153      3.024562
  C      -4.449470     -7.026958      2.673241
  C      -5.470204     -6.792646      3.776203
  N      -5.668589     -5.344897      3.951208
  Mo     -3.917260     -4.383978      4.177306
  N      -2.683263     -5.274192      5.525205
  C      -1.651354     -6.071174      4.864787
  C      -2.342091     -7.044748      3.926661
  H      -1.042659     -6.649146      5.572169
  H      -0.937934     -5.441335      4.297221
  H      -2.959458     -7.717432      4.537056
  H      -1.630813     -7.652687      3.337136
  H      -6.403208     -7.317765      3.521936
  H      -5.107292     -7.249076      4.715712
  H      -4.842059     -6.627607      1.728810
  H      -4.216600     -8.098371      2.530316
  H      -2.520313     -4.097718      0.526233
  H      -4.114475     -4.708783      0.905383
  H      -1.459008     -5.564068      2.156698
  H      -2.462468     -6.545604      1.049061
  C      -1.037201     -0.797004     -3.331704
  C      -1.701172     -0.655224     -1.963729
  C      -2.452084     -1.938306     -1.568263
  N      -3.127476     -1.956506     -0.275556
  C      -4.256352     -1.042697     -0.172906
  C      -5.013795     -1.321079      1.117912
  C      -4.089055     -1.184438      2.324603
  C      -2.849562     -2.105648      2.234319
  C      -1.812106     -1.741114      3.338955
  C      -1.418764     -0.248321      3.481060
  C       0.052442     -0.268789      3.917283
  C       0.631498     -1.436907      3.111209
  C      -0.462651     -2.510074      3.216278
  C      -2.209637     -1.837543      0.852253
  C     -10.166240      0.475173      4.599014
  C      -9.918101     -0.983669      4.978847
  C      -8.566351     -1.479284      4.469285
  N      -8.346279     -2.904533      4.672615
  C      -8.288898     -3.261661      6.093875
  C      -7.725219     -4.679635      6.279568
  C      -7.920272     -5.507316      5.014809
  C      -7.092358     -4.905501      3.849013
  C      -7.704499     -5.352513      2.482727
  C      -9.181836     -4.923180      2.261195
  C      -9.287708     -4.605789      0.764223
  C      -7.940055     -3.944654      0.458501
  C      -6.937213     -4.799855      1.248410
  C      -7.143152     -3.364371      3.971704
  C      -1.362005    -10.344750      9.684081
  C      -1.982768     -8.986058      9.366315
  C      -2.213504     -8.801821      7.856498
  N      -2.837469     -7.557198      7.429879
  C      -4.258198     -7.427045      7.798261
  C      -4.550487     -6.073198      8.437192
  C      -4.061229     -4.931257      7.546838
  C      -2.606163     -5.116667      7.005191
  C      -1.738720     -3.873215      7.355084
  C      -1.766941     -3.384265      8.834622
  C      -0.336560     -2.877082      9.148400
  C       0.361344     -2.785165      7.781795
  C      -0.240028     -3.964832      7.015525
  C      -2.038031     -6.372155      7.701507
  H      -0.500448      0.117900     -3.620516
  H      -1.782677     -1.008752     -4.114115
  H      -0.311538     -1.625439     -3.334664
  H      -2.401956      0.195099     -1.975673
  H      -0.938440     -0.422613     -1.203415
  H      -3.209037     -2.158553     -2.341696
  H      -1.736164     -2.781074     -1.578889
  H      -3.936797      0.026496     -0.182045
  H      -4.903917     -1.196062     -1.051226
  H      -5.863756     -0.626944      1.212905
  H      -5.425576     -2.340008      1.075464
  H      -3.752229     -0.136120      2.393977
  H      -4.646468     -1.406476      3.242052
  H      -2.295344     -2.046265      4.277706
  H      -1.499650      0.281814      2.518209
  H      -2.068416      0.280524      4.193180
  H       0.569678      0.686596      3.744025
  H       0.124324     -0.494333      4.995226
  H       0.764202     -1.126635      2.060648
  H       1.609745     -1.780287      3.478784
  H      -0.302714     -3.110142      4.123193
  H      -0.452641     -3.219408      2.377764
  H      -1.366652     -2.522749      0.676682
  H      -1.769501     -0.819942      0.903644
  H      -9.386445      1.132146      5.014128
  H     -10.163197      0.606078      3.505863
  H     -11.136032      0.829192      4.976325
  H      -9.972216     -1.091385      6.073549
  H     -10.708650     -1.627262      4.558757
  H      -7.755204     -0.874001      4.944278
  H      -8.504836     -1.286159      3.384401
  H      -9.306858     -3.199715      6.508339
  H      -7.662754     -2.531663      6.658635
  H      -6.648394     -4.626265      6.492183
  H      -8.198287     -5.160040      7.148680
  H      -7.617984     -6.551841      5.179600
  H      -8.985711     -5.521262      4.741616
  H      -7.676721     -6.452472      2.449734
  H      -9.891612     -5.699884      2.579899
  H      -9.401433     -4.021689      2.853053
  H      -9.386066     -5.535733      0.178287
  H     -10.152473     -3.970225      0.521856
  H      -7.943389     -2.911162      0.844362
  H      -7.706504     -3.890726     -0.614912
  H      -6.044275     -4.240825      1.559623
  H      -6.581863     -5.630675      0.619392
  H      -6.226328     -3.020478      4.486359
  H      -7.140893     -2.907260      2.971837
  H      -2.013294    -11.166316      9.347110
  H      -1.193148    -10.473314     10.762779
  H      -0.391389    -10.465000      9.177926
  H      -2.941744     -8.880072      9.900479
  H      -1.328145     -8.180798      9.736760
  H      -1.240086     -8.885708      7.338952
  H      -2.833642     -9.636673      7.484759
  H      -4.548676     -8.233949      8.492942
  H      -4.890392     -7.545279      6.896251
  H      -4.074531     -6.022767      9.429993
  H      -5.634441     -5.973518      8.604149
  H      -4.730413     -4.868866      6.676617
  H      -4.156474     -3.980349      8.091301
  H      -2.154124     -3.067538      6.728335
  H      -2.059237     -4.185836      9.528829
  H      -2.507265     -2.580485      8.958429
  H      -0.333988     -1.924345      9.696751
  H       0.193795     -3.610442      9.776605
  H       1.458300     -2.819551      7.854423
  H       0.091624     -1.841797      7.277019
  H       0.201421     -4.901951      7.394577
  H      -0.049865     -3.927076      5.935010
  H      -1.947296     -6.134166      8.782037
  H      -1.011397     -6.585344      7.374445
  N      -4.185326     -2.714479      5.344676
  H      -4.336136     -2.766802      6.351703
  H      -4.507235     -1.798185      5.033416
