114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.604427695348
  N      -2.785534     -3.520137      2.471045
  C      -2.098651     -4.469807      1.572905
  C      -2.268860     -5.899811      2.042515
  N      -3.657684     -6.072878      2.504341
  C      -4.631176     -5.998241      1.403613
  C      -5.990249     -5.662061      1.971461
  N      -5.890057     -4.690391      3.073533
  Mo     -4.057430     -4.291469      3.815896
  N      -3.141348     -5.560161      5.049678
  C      -3.118945     -6.983438      4.693041
  C      -3.863101     -7.230008      3.392587
  H      -3.589870     -7.595870      5.481762
  H      -2.078657     -7.338370      4.603196
  H      -4.941740     -7.308825      3.581584
  H      -3.527365     -8.166546      2.914590
  H      -6.595518     -5.258904      1.146077
  H      -6.506011     -6.576322      2.314172
  H      -4.305753     -5.196204      0.729947
  H      -4.657149     -6.940293      0.828949
  H      -1.017341     -4.273942      1.541630
  H      -2.459285     -4.350694      0.536230
  H      -1.604362     -6.090109      2.894171
  H      -2.021727     -6.617589      1.241278
  C      -2.529246     -2.093038      2.064204
  C      -1.027741     -1.870295      1.761068
  C      -0.062778     -2.279749      2.873007
  C       1.398120     -2.196073      2.424496
  C       2.358228     -2.983063      3.294928
  Cl      2.076863     -4.772404      3.132945
  C      -2.983884     -1.109106      3.151155
  C      -2.916974      0.360774      2.725464
  C      -3.760356      0.600808      1.471484
  C      -3.348445     -0.345808      0.343546
  C      -3.379922     -1.809610      0.796232
  C      -7.257884     -4.395811      3.643485
  C      -7.713541     -5.589634      4.523752
  C      -6.855767     -5.852555      5.758298
  C      -6.994934     -7.264046      6.337519
  C      -8.390079     -7.540472      6.868802
  Cl     -8.493781     -9.186240      7.606434
  C      -7.301957     -3.103106      4.474929
  C      -7.042122     -1.834689      3.656915
  C      -8.014575     -1.704440      2.482693
  C      -8.021430     -2.981743      1.640353
  C      -8.308503     -4.199104      2.518444
  C      -2.537247     -5.236579      6.399662
  C      -3.710684     -5.206040      7.405975
  C      -3.403916     -4.750386      8.831173
  C      -4.658711     -4.774643      9.703936
  C      -4.429184     -4.325634     11.134889
  Cl     -3.315848     -5.444322     12.026505
  C      -1.496471     -6.297973      6.830679
  C      -0.158435     -6.115657      6.115057
  C       0.531222     -4.821937      6.595840
  C      -0.498883     -3.808881      7.120829
  C      -1.799480     -3.864910      6.315444
  H      -0.760059     -2.399142      0.832571
  H      -0.881715     -0.806634      1.527914
  H      -0.281788     -3.309821      3.195579
  H      -0.209351     -1.646555      3.762766
  H       1.496745     -2.551302      1.385747
  H       1.736735     -1.145507      2.424731
  H       2.239472     -2.757543      4.362848
  H       3.402722     -2.824952      3.004795
  H      -4.034151     -1.329326      3.378470
  H      -2.405173     -1.281451      4.071484
  H      -1.875895      0.674709      2.545681
  H      -3.283545      0.986298      3.554437
  H      -3.679367      1.648495      1.145048
  H      -4.823151      0.425557      1.717895
  H      -2.338985     -0.082429     -0.012611
  H      -4.018377     -0.224191     -0.521721
  H      -3.048307     -2.456826     -0.029450
  H      -4.419458     -2.094861      1.034898
  H      -8.757356     -5.393472      4.815962
  H      -7.748138     -6.498968      3.899735
  H      -7.074637     -5.113119      6.545860
  H      -5.796591     -5.706970      5.492498
  H      -6.271617     -7.396896      7.157112
  H      -6.746124     -8.011408      5.565815
  H      -9.150949     -7.514289      6.079690
  H      -8.668512     -6.829714      7.657742
  H      -6.631075     -3.190016      5.337470
  H      -8.318891     -3.050392      4.897980
  H      -7.122025     -0.945898      4.305772
  H      -6.015277     -1.854781      3.259616
  H      -7.748272     -0.833250      1.864594
  H      -9.032656     -1.522113      2.868161
  H      -7.042338     -3.097877      1.143111
  H      -8.775309     -2.909794      0.841933
  H      -8.431016     -5.112478      1.920732
  H      -9.275188     -4.049085      3.026244
  H      -4.485254     -4.546443      6.987708
  H      -4.150344     -6.218227      7.443226
  H      -2.641648     -5.392895      9.296237
  H      -2.993081     -3.727008      8.824108
  H      -5.098300     -5.785602      9.705694
  H      -5.422205     -4.100159      9.275065
  H      -3.958867     -3.335021     11.181872
  H      -5.361082     -4.311355     11.711381
  H      -1.894300     -7.313627      6.719677
  H      -1.334536     -6.176301      7.911737
  H      -0.325029     -6.061467      5.025905
  H       0.491319     -6.986257      6.282789
  H       1.257457     -5.052577      7.389573
  H       1.102673     -4.384810      5.764643
  H      -0.087710     -2.788701      7.074338
  H      -0.711711     -3.999593      8.183519
  H      -2.471624     -3.066678      6.654402
  H      -1.562670     -3.663466      5.259390
  N      -4.349246     -2.956428      4.925438
  N      -4.558908     -2.019547      5.830424
  H      -5.417233     -1.479785      5.679718
  H      -3.742571     -1.432610      6.024306
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.608898531377
  N      -2.755946     -3.515510      2.464338
  C      -2.082586     -4.470459      1.565849
  C      -2.271048     -5.902668      2.032063
  N      -3.657282     -6.075376      2.500119
  C      -4.643015     -5.997798      1.412157
  C      -5.999756     -5.651561      1.987633
  N      -5.883819     -4.673539      3.084389
  Mo     -4.036170     -4.292623      3.817996
  N      -3.127962     -5.583944      5.060313
  C      -3.094972     -7.000822      4.686793
  C      -3.850912     -7.233215      3.386610
  H      -3.564478     -7.630350      5.467304
  H      -2.054446     -7.362586      4.583798
  H      -4.928129     -7.311827      3.584638
  H      -3.520956     -8.170012      2.899470
  H      -6.607456     -5.252371      1.158689
  H      -6.518189     -6.567073      2.332931
  H      -4.318908     -5.197340      0.735866
  H      -4.680690     -6.941301      0.834916
  H      -0.995444     -4.292488      1.523894
  H      -2.446767     -4.352630      0.526869
  H      -1.607513     -6.100306      2.882800
  H      -2.026890     -6.620737      1.226000
  C      -2.522462     -2.097607      2.025912
  C      -1.023855     -1.857815      1.718744
  C      -0.061200     -2.263948      2.832870
  C       1.403286     -2.162395      2.399445
  C       2.365395     -2.947429      3.270797
  Cl      2.126755     -4.739150      3.073164
  C      -2.982845     -1.105450      3.102945
  C      -2.935393      0.361617      2.660633
  C      -3.785228      0.582052      1.406851
  C      -3.366200     -0.369541      0.285550
  C      -3.376432     -1.829079      0.756309
  C      -7.244853     -4.373602      3.657971
  C      -7.708360     -5.563016      4.539766
  C      -6.834996     -5.844154      5.758595
  C      -6.984864     -7.257957      6.329276
  C      -8.375898     -7.516523      6.878830
  Cl     -8.502734     -9.168371      7.608030
  C      -7.270597     -3.081751      4.491355
  C      -7.007150     -1.818605      3.670338
  C      -7.988513     -1.678304      2.504054
  C      -8.017907     -2.956652      1.663893
  C      -8.309399     -4.168457      2.546921
  C      -2.548122     -5.270256      6.418407
  C      -3.723933     -5.261176      7.421656
  C      -3.436854     -4.802388      8.851908
  C      -4.697806     -4.837271      9.715785
  C      -4.492920     -4.373110     11.145970
  Cl     -3.380826     -5.470047     12.069776
  C      -1.488820     -6.313095      6.852418
  C      -0.151770     -6.098272      6.144264
  C       0.511525     -4.795380      6.638763
  C      -0.541325     -3.808512      7.168783
  C      -1.837109     -3.883564      6.355153
  H      -0.750106     -2.387532      0.791914
  H      -0.883324     -0.792000      1.485110
  H      -0.276519     -3.296818      3.146472
  H      -0.221013     -1.638329      3.725731
  H       1.516589     -2.504696      1.357557
  H       1.730760     -1.107754      2.414997
  H       2.225104     -2.744483      4.341072
  H       3.411440     -2.763950      3.000021
  H      -4.026746     -1.340740      3.342434
  H      -2.399170     -1.260339      4.022752
  H      -1.898305      0.687360      2.472348
  H      -3.306310      0.991893      3.484952
  H      -3.718355      1.628981      1.070806
  H      -4.844844      0.395661      1.658487
  H      -2.360329     -0.096312     -0.075660
  H      -4.040966     -0.261655     -0.579656
  H      -3.040505     -2.481920     -0.064013
  H      -4.411419     -2.124325      1.001791
  H      -8.747987     -5.357804      4.848014
  H      -7.760145     -6.469160      3.911292
  H      -7.032079     -5.107364      6.554722
  H      -5.778686     -5.709199      5.475777
  H      -6.251049     -7.408825      7.136160
  H      -6.759445     -8.002353      5.547671
  H      -9.147114     -7.470555      6.100850
  H      -8.630976     -6.807181      7.676927
  H      -6.583098     -3.172073      5.339992
  H      -8.283889     -3.018450      4.927425
  H      -7.069778     -0.927974      4.318791
  H      -5.983787     -1.855530      3.267673
  H      -7.716713     -0.810981      1.881297
  H      -9.002340     -1.483187      2.897263
  H      -7.043857     -3.085749      1.160831
  H      -8.778041     -2.877319      0.870481
  H      -8.445424     -5.081158      1.950015
  H      -9.271756     -4.007520      3.063074
  H      -4.502245     -4.611035      6.996650
  H      -4.149218     -6.280448      7.452872
  H      -2.669625     -5.433920      9.325120
  H      -3.039287     -3.773617      8.845726
  H      -5.125611     -5.853209      9.720853
  H      -5.464800     -4.175456      9.273852
  H      -4.033510     -3.377221     11.189338
  H      -5.432844     -4.362619     11.710224
  H      -1.865356     -7.335622      6.727714
  H      -1.332842     -6.198910      7.936598
  H      -0.318846     -6.036538      5.056070
  H       0.515716     -6.957939      6.305336
  H       1.241124     -5.019116      7.432968
  H       1.076434     -4.337807      5.812703
  H      -0.149295     -2.779512      7.134300
  H      -0.753953     -4.014589      8.229449
  H      -2.528361     -3.101481      6.693993
  H      -1.601341     -3.668876      5.302285
  N      -4.288005     -2.951978      4.957457
  N      -4.472399     -2.016119      5.877410
  H      -5.356155     -1.499232      5.791320
  H      -3.665306     -1.392666      6.028429
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.609814626280
  N      -2.753061     -3.483791      2.447640
  C      -2.073840     -4.443241      1.565270
  C      -2.273644     -5.879117      2.034072
  N      -3.660115     -6.069096      2.492754
  C      -4.647635     -6.001646      1.410342
  C      -6.013081     -5.665649      1.981653
  N      -5.901738     -4.679008      3.072015
  Mo     -4.043824     -4.287061      3.807363
  N      -3.119522     -5.601632      5.067410
  C      -3.084251     -7.009392      4.681012
  C      -3.844260     -7.227148      3.376851
  H      -3.554552     -7.658312      5.450112
  H      -2.046169     -7.386229      4.562445
  H      -4.921363     -7.307841      3.576738
  H      -3.514250     -8.163992      2.883635
  H      -6.619776     -5.281045      1.141736
  H      -6.523187     -6.591339      2.321616
  H      -4.328901     -5.197650      0.734641
  H      -4.680316     -6.946656      0.829979
  H      -0.980759     -4.277970      1.520956
  H      -2.429097     -4.342661      0.517610
  H      -1.620131     -6.073535      2.893612
  H      -2.012919     -6.596401      1.228284
  C      -2.546778     -2.079275      1.987287
  C      -1.041208     -1.807539      1.737705
  C      -0.143561     -2.165560      2.921208
  C       1.347388     -2.054724      2.598080
  C       2.245883     -2.786806      3.577999
  Cl      2.052109     -4.589742      3.447112
  C      -3.066703     -1.085653      3.038443
  C      -3.046110      0.378541      2.583567
  C      -3.858575      0.567686      1.299992
  C      -3.375752     -0.379689      0.199999
  C      -3.360297     -1.834270      0.686861
  C      -7.258830     -4.375129      3.631221
  C      -7.737388     -5.540470      4.538855
  C      -6.869490     -5.794960      5.767334
  C      -7.027037     -7.191971      6.375676
  C      -8.422214     -7.425135      6.923469
  Cl     -8.576160     -9.057318      7.702446
  C      -7.273162     -3.066236      4.439825
  C      -7.000438     -1.826727      3.590493
  C      -7.982333     -1.701135      2.422466
  C      -8.027996     -2.998127      1.611285
  C      -8.328754     -4.187195      2.521498
  C      -2.514273     -5.316927      6.410260
  C      -3.661842     -5.255571      7.442247
  C      -3.335136     -4.827212      8.873783
  C      -4.588041     -4.796952      9.748711
  C      -4.355654     -4.348574     11.179097
  Cl     -3.306325     -5.506527     12.107530
  C      -1.498253     -6.415744      6.811860
  C      -0.175161     -6.264919      6.061743
  C       0.576145     -5.006237      6.546174
  C      -0.405267     -3.973630      7.125534
  C      -1.728533     -3.967968      6.351708
  H      -0.707086     -2.358949      0.842638
  H      -0.904721     -0.744783      1.483491
  H      -0.371088     -3.189637      3.250962
  H      -0.373964     -1.515827      3.781014
  H       1.548798     -2.434580      1.582537
  H       1.659191     -0.994504      2.598686
  H       2.011987     -2.541800      4.623102
  H       3.308769     -2.596165      3.388102
  H      -4.107560     -1.355538      3.256100
  H      -2.510918     -1.215102      3.978453
  H      -2.012828      0.733592      2.423845
  H      -3.461453      1.005870      3.389610
  H      -3.810675      1.615001      0.958188
  H      -4.920314      0.351726      1.517894
  H      -2.365175     -0.080038     -0.128235
  H      -4.023871     -0.293519     -0.689038
  H      -2.981527     -2.486192     -0.116194
  H      -4.394799     -2.154783      0.902110
  H      -8.778903     -5.325906      4.839382
  H      -7.788294     -6.461663      3.931456
  H      -7.067241     -5.037264      6.543817
  H      -5.812378     -5.669038      5.483936
  H      -6.297622     -7.324519      7.190461
  H      -6.801734     -7.958045      5.615358
  H      -9.188006     -7.394886      6.139537
  H      -8.676442     -6.691786      7.699832
  H      -6.568803     -3.140445      5.276528
  H      -8.284411     -2.982800      4.882095
  H      -7.047982     -0.920882      4.218541
  H      -5.977241     -1.891763      3.193253
  H      -7.700384     -0.851545      1.778489
  H      -8.994745     -1.484705      2.811029
  H      -7.054615     -3.150204      1.114168
  H      -8.787473     -2.928106      0.814778
  H      -8.469101     -5.111444      1.942083
  H      -9.291663     -4.007992      3.032995
  H      -4.405797     -4.558620      7.031133
  H      -4.142184     -6.251038      7.471223
  H      -2.598000     -5.503360      9.334833
  H      -2.882660     -3.821235      8.869280
  H      -5.073873     -5.787167      9.751268
  H      -5.318395     -4.090605      9.313364
  H      -3.839555     -3.380824     11.222735
  H      -5.292151     -4.285365     11.746153
  H      -1.931489     -7.416013      6.681441
  H      -1.302645     -6.326661      7.893203
  H      -0.381555     -6.179797      4.982409
  H       0.451641     -7.161430      6.188483
  H       1.322321     -5.280387      7.310121
  H       1.135096     -4.565442      5.704388
  H       0.041708     -2.966396      7.092283
  H      -0.591523     -4.185601      8.190724
  H      -2.366768     -3.155706      6.715484
  H      -1.513419     -3.752367      5.295454
  N      -4.273394     -2.935798      4.990261
  N      -4.450355     -2.002982      5.920197
  H      -5.347580     -1.500236      5.880840
  H      -3.659663     -1.345637      6.051109
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.609938981439
  N      -2.744952     -3.439851      2.432150
  C      -2.064210     -4.404001      1.562893
  C      -2.244665     -5.837204      2.056411
  N      -3.624679     -6.050352      2.518120
  C      -4.608295     -6.016486      1.434235
  C      -5.984768     -5.699186      1.992180
  N      -5.894998     -4.694987      3.065918
  Mo     -4.037844     -4.259717      3.806076
  N      -3.094771     -5.562507      5.112013
  C      -3.040111     -6.965598      4.727902
  C      -3.790234     -7.198492      3.417579
  H      -3.510978     -7.626164      5.487665
  H      -2.000952     -7.342513      4.611920
  H      -4.867201     -7.291768      3.614415
  H      -3.445908     -8.136444      2.935283
  H      -6.591615     -5.343452      1.139707
  H      -6.476194     -6.633051      2.337355
  H      -4.300075     -5.214996      0.749324
  H      -4.622973     -6.968851      0.865429
  H      -0.969834     -4.237947      1.509576
  H      -2.419119     -4.331842      0.511954
  H      -1.589104     -6.008060      2.919759
  H      -1.968850     -6.559442      1.259845
  C      -2.544657     -2.040422      1.984364
  C      -1.045510     -1.789588      1.661803
  C      -0.083852     -2.255984      2.753517
  C       1.383948     -2.157873      2.335268
  C       2.321008     -3.022230      3.157266
  Cl      2.066323     -4.787789      2.807956
  C      -2.999329     -1.068791      3.089411
  C      -2.981229      0.406753      2.676894
  C      -3.848177      0.646022      1.438252
  C      -3.428592     -0.274129      0.289059
  C      -3.412539     -1.741514      0.732011
  C      -7.251175     -4.406937      3.614736
  C      -7.733403     -5.574668      4.520668
  C      -6.873027     -5.834477      5.753699
  C      -7.036520     -7.234376      6.354170
  C      -8.436179     -7.463113      6.889686
  Cl     -8.609905     -9.098995      7.662600
  C      -7.270546     -3.096302      4.423575
  C      -6.998482     -1.859154      3.572006
  C      -7.978083     -1.735903      2.402089
  C      -8.020897     -3.034801      1.592424
  C      -8.320129     -4.225303      2.502863
  C      -2.521129     -5.277259      6.463911
  C      -3.690820     -5.243019      7.471045
  C      -3.406192     -4.825813      8.913833
  C      -4.681380     -4.814791      9.754980
  C      -4.495801     -4.369773     11.191678
  Cl     -3.461292     -5.519362     12.149697
  C      -1.496596     -6.364422      6.880778
  C      -0.152548     -6.177900      6.176029
  C       0.562173     -4.917753      6.710931
  C      -0.455688     -3.914678      7.276878
  C      -1.751090     -3.914134      6.458169
  H      -0.783200     -2.301388      0.719863
  H      -0.889607     -0.719108      1.457774
  H      -0.325577     -3.296197      3.013565
  H      -0.233654     -1.674009      3.677525
  H       1.501020     -2.433487      1.273891
  H       1.734535     -1.113442      2.423566
  H       2.160395     -2.908853      4.238421
  H       3.374731     -2.834106      2.920220
  H      -4.029447     -1.339319      3.357381
  H      -2.401579     -1.231195      3.997259
  H      -1.952389      0.753981      2.477000
  H      -3.349275      1.015533      3.519314
  H      -3.801285      1.702627      1.126423
  H      -4.901974      0.436479      1.697474
  H      -2.429232      0.022204     -0.075208
  H      -4.114575     -0.150648     -0.565791
  H      -3.083695     -2.374982     -0.107116
  H      -4.441392     -2.052963      0.987295
  H      -8.776150     -5.364047      4.816388
  H      -7.778482     -6.494733      3.910718
  H      -7.075873     -5.080583      6.532677
  H      -5.814216     -5.707053      5.477516
  H      -6.313273     -7.373785      7.173077
  H      -6.807877     -7.996746      5.591138
  H      -9.195933     -7.426509      6.100272
  H      -8.692956     -6.732913      7.668096
  H      -6.555807     -3.165101      5.252754
  H      -8.280500     -3.013186      4.867741
  H      -7.043734     -0.952439      4.198154
  H      -5.973580     -1.929822      3.181182
  H      -7.694769     -0.887872      1.756533
  H      -8.991740     -1.518838      2.787193
  H      -7.044763     -3.185900      1.100519
  H      -8.777034     -2.966618      0.792641
  H      -8.452112     -5.150367      1.921983
  H      -9.285626     -4.050724      3.009489
  H      -4.430005     -4.548984      7.045346
  H      -4.160122     -6.244380      7.478141
  H      -2.672738     -5.497573      9.387825
  H      -2.965401     -3.814712      8.928126
  H      -5.157412     -5.809722      9.739735
  H      -5.406826     -4.113217      9.303190
  H      -3.990310     -3.397372     11.253512
  H      -5.448079     -4.318788     11.732646
  H      -1.907867     -7.369628      6.717867
  H      -1.333515     -6.292559      7.968504
  H      -0.329602     -6.073916      5.093224
  H       0.485998     -7.065901      6.304264
  H       1.288082     -5.196296      7.492750
  H       1.139945     -4.446863      5.899330
  H      -0.023794     -2.900230      7.279320
  H      -0.672874     -4.151998      8.330919
  H      -2.412514     -3.119680      6.814045
  H      -1.506669     -3.674664      5.413622
  N      -4.273466     -2.882379      5.003214
  N      -4.459580     -1.945014      5.921466
  H      -5.367467     -1.461629      5.900605
  H      -3.692161     -1.259998      6.032072
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.611005432236
  N      -2.732886     -3.504540      2.439339
  C      -2.095171     -4.468052      1.532405
  C      -2.282788     -5.897484      2.006754
  N      -3.660715     -6.074457      2.488576
  C      -4.656639     -5.995263      1.412762
  C      -6.011475     -5.653452      2.000060
  N      -5.886125     -4.671627      3.087597
  Mo     -4.020052     -4.300363      3.810316
  N      -3.104430     -5.623388      5.076502
  C      -3.076559     -7.026049      4.672212
  C      -3.845475     -7.234147      3.373435
  H      -3.548985     -7.680722      5.429489
  H      -2.045917     -7.406385      4.547529
  H      -4.921073     -7.307466      3.583435
  H      -3.528433     -8.169207      2.875810
  H      -6.625561     -5.265727      1.171764
  H      -6.519475     -6.573188      2.346033
  H      -4.338649     -5.191635      0.735789
  H      -4.701034     -6.935080      0.832487
  H      -1.005692     -4.316895      1.457942
  H      -2.475980     -4.361303      0.497795
  H      -1.611248     -6.094368      2.851902
  H      -2.043633     -6.612809      1.198173
  C      -2.525904     -2.098106      1.988654
  C      -1.025085     -1.838155      1.683866
  C      -0.055582     -2.230228      2.799171
  C       1.406908     -2.119479      2.364376
  C       2.367145     -2.931462      3.211555
  Cl      2.138895     -4.712347      2.922416
  C      -3.003830     -1.102093      3.060465
  C      -2.981824      0.360731      2.610244
  C      -3.826510      0.561758      1.350255
  C      -3.381805     -0.388957      0.237235
  C      -3.373586     -1.844644      0.713435
  C      -7.226428     -4.359055      3.675904
  C      -7.697579     -5.547290      4.558849
  C      -6.805085     -5.863659      5.756599
  C      -6.979191     -7.281093      6.312511
  C      -8.365642     -7.504659      6.885146
  Cl     -8.533180     -9.161732      7.599697
  C      -7.209510     -3.071503      4.521435
  C      -6.942213     -1.808521      3.699885
  C      -7.944780     -1.640729      2.556827
  C      -8.015645     -2.912264      1.707554
  C      -8.309462     -4.127386      2.587733
  C      -2.541131     -5.310181      6.434845
  C      -3.733231     -5.309067      7.419330
  C      -3.476307     -4.840999      8.850701
  C      -4.754490     -4.870174      9.687176
  C      -4.586127     -4.379568     11.110964
  Cl     -3.494923     -5.457080     12.084384
  C      -1.467297     -6.328284      6.902558
  C      -0.118124     -6.086441      6.222443
  C       0.507168     -4.769010      6.729762
  C      -0.578547     -3.808165      7.238198
  C      -1.852131     -3.906890      6.396067
  H      -0.743220     -2.381942      0.767107
  H      -0.894068     -0.775655      1.434957
  H      -0.268360     -3.263120      3.109479
  H      -0.215532     -1.610335      3.696237
  H       1.521529     -2.440151      1.315834
  H       1.734499     -1.065715      2.402239
  H       2.214685     -2.782086      4.289344
  H       3.414160     -2.732715      2.957227
  H      -4.039368     -1.363270      3.313094
  H      -2.418332     -1.239665      3.981601
  H      -1.950313      0.702455      2.421781
  H      -3.365872      0.990938      3.428245
  H      -3.774899      1.607568      1.010105
  H      -4.884789      0.358118      1.593630
  H      -2.376551     -0.101078     -0.114018
  H      -4.048803     -0.293499     -0.633747
  H      -3.023570     -2.497004     -0.101890
  H      -4.406261     -2.155294      0.953167
  H      -8.725079     -5.326863      4.889061
  H      -7.777097     -6.445712      3.921938
  H      -6.968447     -5.132932      6.565912
  H      -5.751407     -5.749373      5.453436
  H      -6.234021     -7.463248      7.101725
  H      -6.789636     -8.020112      5.516416
  H      -9.150587     -7.428405      6.123611
  H      -8.584516     -6.800065      7.697923
  H      -6.482306     -3.177077      5.335277
  H      -8.204671     -2.992074      4.991201
  H      -6.965961     -0.921251      4.354551
  H      -5.927442     -1.870551      3.279033
  H      -7.669575     -0.775069      1.933792
  H      -8.946114     -1.428949      2.971717
  H      -7.052513     -3.054887      1.187274
  H      -8.787786     -2.812508      0.929102
  H      -8.467467     -5.032609      1.984303
  H      -9.258888     -3.956424      3.120872
  H      -4.505367     -4.663850      6.971973
  H      -4.152906     -6.330775      7.446975
  H      -2.715193     -5.465287      9.343388
  H      -3.082610     -3.810705      8.842629
  H      -5.179967     -5.886757      9.699225
  H      -5.513832     -4.217799      9.217701
  H      -4.127060     -3.383194     11.147559
  H      -5.538134     -4.360946     11.653403
  H      -1.816782     -7.358613      6.773124
  H      -1.335403     -6.207091      7.988196
  H      -0.268197     -6.028237      5.131722
  H       0.565028     -6.930410      6.397246
  H       1.226418     -4.977012      7.536909
  H       1.076427     -4.293045      5.917478
  H      -0.207100     -2.771459      7.217104
  H      -0.808980     -4.023686      8.292891
  H      -2.567568     -3.139337      6.719297
  H      -1.602117     -3.682862      5.347664
  N      -4.207152     -2.946105      5.009060
  N      -4.356400     -2.025961      5.937010
  H      -5.268121     -1.553419      5.948215
  H      -3.584030     -1.355552      6.017952
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.613051431441
  N      -2.740983     -3.477217      2.456969
  C      -2.079828     -4.433709      1.560057
  C      -2.255675     -5.864071      2.036326
  N      -3.638618     -6.055570      2.500702
  C      -4.627191     -5.990306      1.416547
  C      -5.991694     -5.666224      1.993590
  N      -5.888285     -4.676333      3.076919
  Mo     -4.032803     -4.284881      3.817784
  N      -3.110365     -5.602228      5.088459
  C      -3.065623     -7.003260      4.684825
  C      -3.822175     -7.217950      3.381551
  H      -3.533250     -7.665520      5.441044
  H      -2.027667     -7.371692      4.565131
  H      -4.898819     -7.300744      3.581812
  H      -3.492181     -8.150558      2.885527
  H      -6.606224     -5.290705      1.157957
  H      -6.489870     -6.592937      2.340189
  H      -4.315187     -5.183292      0.741646
  H      -4.654438     -6.932261      0.835997
  H      -0.990518     -4.266964      1.494124
  H      -2.452943     -4.335730      0.520811
  H      -1.594055     -6.049629      2.891812
  H      -1.995648     -6.579896      1.232669
  C      -2.539901     -2.070009      2.001386
  C      -1.040777     -1.806887      1.699239
  C      -0.080451     -2.195456      2.822950
  C       1.387220     -2.081031      2.405871
  C       2.337944     -2.892309      3.265883
  Cl      2.125948     -4.675759      2.976916
  C      -3.014535     -1.069906      3.069102
  C      -3.000271      0.391447      2.611264
  C      -3.851329      0.583943      1.353863
  C      -3.405702     -0.368263      0.242974
  C      -3.389885     -1.822611      0.725462
  C      -7.242374     -4.374209      3.642513
  C      -7.711053     -5.552726      4.538876
  C      -6.835430     -5.824679      5.759075
  C      -6.991819     -7.231209      6.346865
  C      -8.383371     -7.468820      6.901595
  Cl     -8.530927     -9.111284      7.655001
  C      -7.261164     -3.073997      4.467348
  C      -7.009129     -1.819362      3.629308
  C      -7.997551     -1.689726      2.469265
  C      -8.028334     -2.974954      1.639169
  C      -8.312472     -4.180247      2.534336
  C      -2.531903     -5.311830      6.442278
  C      -3.711784     -5.262607      7.441550
  C      -3.422817     -4.827719      8.878055
  C      -4.696758     -4.803773      9.721881
  C      -4.499184     -4.338072     11.151106
  Cl     -3.460380     -5.479550     12.109656
  C      -1.512563     -6.394641      6.881522
  C      -0.163640     -6.225428      6.180799
  C       0.547487     -4.954369      6.691373
  C      -0.472029     -3.937141      7.228570
  C      -1.763027     -3.951540      6.405932
  H      -0.755196     -2.349393      0.782758
  H      -0.908961     -0.742780      1.453813
  H      -0.292787     -3.228264      3.135762
  H      -0.254108     -1.572574      3.715302
  H       1.513376     -2.398167      1.357467
  H       1.714764     -1.027311      2.451141
  H       2.165606     -2.745063      4.340117
  H       3.388460     -2.685766      3.031757
  H      -4.046575     -1.333910      3.330537
  H      -2.422268     -1.201134      3.987054
  H      -1.970417      0.736507      2.416556
  H      -3.383275      1.024281      3.428167
  H      -3.806390      1.629287      1.009354
  H      -4.907561      0.375566      1.602169
  H      -2.402122     -0.077063     -0.111075
  H      -4.075271     -0.278133     -0.627918
  H      -3.038631     -2.476250     -0.088303
  H      -4.420500     -2.136922      0.967842
  H      -8.749515     -5.343820      4.846217
  H      -7.762224     -6.465437      3.919453
  H      -7.027793     -5.078375      6.547628
  H      -5.779021     -5.696157      5.472534
  H      -6.256709     -7.378435      7.153282
  H      -6.774072     -7.985509      5.572694
  H      -9.156209     -7.427074      6.125188
  H      -8.630054     -6.748674      7.692504
  H      -6.539227     -3.152303      5.288475
  H      -8.263536     -3.007128      4.926376
  H      -7.059721     -0.922371      4.269360
  H      -5.987789     -1.867690      3.224118
  H      -7.730958     -0.827578      1.836886
  H      -9.009958     -1.493152      2.865746
  H      -7.054059     -3.106881      1.137286
  H      -8.789889     -2.903418      0.846509
  H      -8.442048     -5.098059      1.942928
  H      -9.274984     -4.019610      3.049342
  H      -4.453676     -4.574445      7.009998
  H      -4.182466     -6.262330      7.459697
  H      -2.691902     -5.496699      9.357849
  H      -2.977614     -3.818612      8.881642
  H      -5.172130     -5.798474      9.723741
  H      -5.424959     -4.109626      9.263368
  H      -3.990476     -3.366523     11.196672
  H      -5.447454     -4.277419     11.697714
  H      -1.924102     -7.401775      6.740943
  H      -1.358838     -6.297446      7.967354
  H      -0.329378     -6.144801      5.093887
  H       0.470679     -7.111363      6.333368
  H       1.266976     -5.214182      7.483912
  H       1.130623     -4.504153      5.873495
  H      -0.040485     -2.923472      7.212445
  H      -0.697485     -4.151223      8.284942
  H      -2.426107     -3.147249      6.745801
  H      -1.514965     -3.733260      5.356274
  N      -4.234821     -2.923100      5.005389
  N      -4.399018     -1.991993      5.924501
  H      -5.340962     -1.581919      5.981948
  H      -3.666467     -1.267772      5.959208
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.613495426173
  N      -2.741118     -3.482826      2.451074
  C      -2.065017     -4.437790      1.564864
  C      -2.238379     -5.867420      2.046900
  N      -3.623731     -6.063773      2.504992
  C      -4.614010     -6.004449      1.421783
  C      -5.981623     -5.686329      1.999350
  N      -5.880940     -4.690324      3.077977
  Mo     -4.025780     -4.294229      3.817586
  N      -3.094233     -5.610111      5.090714
  C      -3.049965     -7.010728      4.689946
  C      -3.807107     -7.225770      3.387235
  H      -3.516377     -7.674962      5.446486
  H      -2.011946     -7.381027      4.567915
  H      -4.883791     -7.307203      3.587909
  H      -3.477944     -8.159839      2.891836
  H      -6.598138     -5.317989      1.161400
  H      -6.474664     -6.615579      2.349002
  H      -4.306699     -5.196427      0.745863
  H      -4.637214     -6.947471      0.841822
  H      -0.975098     -4.263814      1.504000
  H      -2.431556     -4.350047      0.521956
  H      -1.583142     -6.045268      2.908853
  H      -1.967706     -6.586356      1.248591
  C      -2.561324     -2.077665      1.986843
  C      -1.065180     -1.798712      1.684755
  C      -0.110798     -2.168747      2.819170
  C       1.360651     -2.049150      2.417486
  C       2.304630     -2.833713      3.309243
  Cl      2.103934     -4.626024      3.070958
  C      -3.049322     -1.083459      3.054370
  C      -3.063056      0.377586      2.595195
  C      -3.919033      0.554312      1.338700
  C      -3.457997     -0.390489      0.227683
  C      -3.417539     -1.843630      0.712246
  C      -7.229725     -4.370471      3.640097
  C      -7.728986     -5.541199      4.531463
  C      -6.866756     -5.831826      5.756927
  C      -7.059299     -7.231816      6.349015
  C      -8.459466     -7.434556      6.895559
  Cl     -8.651247     -9.069993      7.656265
  C      -7.210852     -3.076055      4.472992
  C      -6.919763     -1.826369      3.641591
  C      -7.902549     -1.661514      2.480817
  C      -7.972146     -2.941289      1.644012
  C      -8.293127     -4.142116      2.532615
  C      -2.512263     -5.319637      6.439630
  C      -3.689834     -5.268769      7.440452
  C      -3.405354     -4.836898      8.878417
  C      -4.684532     -4.814266      9.714279
  C      -4.498362     -4.349045     11.145226
  Cl     -3.468672     -5.491495     12.113315
  C      -1.495951     -6.406059      6.877125
  C      -0.147465     -6.240576      6.175187
  C       0.568820     -4.971275      6.682640
  C      -0.446795     -3.948288      7.218774
  C      -1.739844     -3.960880      6.398553
  H      -0.769893     -2.345082      0.773617
  H      -0.941931     -0.734787      1.433337
  H      -0.319370     -3.199470      3.143653
  H      -0.298469     -1.535304      3.701142
  H       1.501529     -2.386025      1.377156
  H       1.681351     -0.992625      2.446135
  H       2.116189     -2.657845      4.376185
  H       3.357438     -2.627007      3.085236
  H      -4.074985     -1.367313      3.323659
  H      -2.450255     -1.203139      3.969287
  H      -2.040031      0.741479      2.398207
  H      -3.456064      1.004136      3.412329
  H      -3.893099      1.600370      0.993559
  H      -4.971253      0.327265      1.588398
  H      -2.459352     -0.082643     -0.126817
  H      -4.129393     -0.311808     -0.643304
  H      -3.058356     -2.492102     -0.101841
  H      -4.442588     -2.173790      0.957591
  H      -8.764525     -5.310236      4.834179
  H      -7.796682     -6.451897      3.910442
  H      -7.046344     -5.079155      6.542561
  H      -5.805960     -5.728825      5.476661
  H      -6.332925     -7.391929      7.161339
  H      -6.853940     -7.994122      5.579363
  H      -9.225975     -7.378576      6.113819
  H      -8.694419     -6.705071      7.681461
  H      -6.484356     -3.181145      5.287777
  H      -8.208831     -2.982242      4.937337
  H      -6.941592     -0.931767      4.286141
  H      -5.898997     -1.906263      3.238751
  H      -7.609272     -0.804476      1.852952
  H      -8.909397     -1.436274      2.877032
  H      -7.001582     -3.100640      1.142913
  H      -8.730303     -2.842890      0.850572
  H      -8.446593     -5.052927      1.936108
  H      -9.252116     -3.957111      3.046778
  H      -4.430284     -4.579778      7.008130
  H      -4.161154     -6.268267      7.456375
  H      -2.677637     -5.508136      9.360339
  H      -2.959417     -3.828105      8.886335
  H      -5.159920     -5.809390      9.711083
  H      -5.409681     -4.120235      9.250681
  H      -3.988770     -3.378172     11.194893
  H      -5.450965     -4.287286     11.684300
  H      -1.910794     -7.411830      6.733711
  H      -1.340818     -6.311986      7.963344
  H      -0.315444     -6.159587      5.088866
  H       0.484464     -7.128754      6.326626
  H       1.288915     -5.231862      7.474791
  H       1.152773     -4.526039      5.862307
  H      -0.011345     -2.936106      7.199403
  H      -0.670915     -4.159013      8.276357
  H      -2.400734     -3.152634      6.733579
  H      -1.492836     -3.748054      5.347633
  N      -4.209173     -2.926616      5.008177
  N      -4.364988     -1.991672      5.925800
  H      -5.324199     -1.643109      6.059245
  H      -3.680008     -1.221314      5.901256
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.613793499740
  N      -2.742886     -3.474956      2.464053
  C      -2.054430     -4.425087      1.581949
  C      -2.236636     -5.856037      2.054324
  N      -3.628144     -6.048973      2.494548
  C      -4.609064     -5.978945      1.403566
  C      -5.979919     -5.669244      1.977453
  N      -5.887285     -4.676219      3.058573
  Mo     -4.036939     -4.290449      3.816980
  N      -3.114246     -5.618612      5.084966
  C      -3.078962     -7.016973      4.676196
  C      -3.827825     -7.217195      3.366862
  H      -3.553726     -7.684463      5.424529
  H      -2.042972     -7.393279      4.557534
  H      -4.906548     -7.290665      3.558878
  H      -3.502912     -8.150357      2.867041
  H      -6.595874     -5.300482      1.139413
  H      -6.469698     -6.601891      2.322459
  H      -4.298417     -5.164200      0.737268
  H      -4.627538     -6.916627      0.815452
  H      -0.963596     -4.250784      1.537211
  H      -2.406208     -4.331533      0.534696
  H      -1.594562     -6.038774      2.924961
  H      -1.956637     -6.572576      1.257408
  C      -2.554718     -2.067487      2.007556
  C      -1.057334     -1.804335      1.697344
  C      -0.105049     -2.178921      2.831872
  C       1.367397     -2.088491      2.426651
  C       2.298723     -2.862392      3.340467
  Cl      2.062413     -4.657413      3.163513
  C      -3.023438     -1.073805      3.084247
  C      -3.030748      0.389207      2.631611
  C      -3.896258      0.578331      1.383664
  C      -3.449651     -0.363446      0.264551
  C      -3.418038     -1.819477      0.740356
  C      -7.238703     -4.376839      3.623051
  C      -7.706581     -5.552589      4.525158
  C      -6.827750     -5.815928      5.745310
  C      -6.988577     -7.213104      6.353404
  C      -8.379032     -7.435982      6.916699
  Cl     -8.531645     -9.066303      7.696713
  C      -7.242518     -3.077032      4.447575
  C      -6.995853     -1.824576      3.606210
  C      -7.992140     -1.693454      2.453209
  C      -8.029039     -2.978254      1.622324
  C      -8.312056     -4.182089      2.519080
  C      -2.521166     -5.329455      6.428767
  C      -3.695259     -5.255963      7.431834
  C      -3.402858     -4.811260      8.864024
  C      -4.680922     -4.765260      9.700780
  C      -4.489058     -4.281431     11.124682
  Cl     -3.471284     -5.421195     12.108321
  C      -1.516987     -6.423906      6.875452
  C      -0.166608     -6.280124      6.172680
  C       0.563948     -5.014074      6.666599
  C      -0.440098     -3.972992      7.190989
  C      -1.733835     -3.979720      6.371806
  H      -0.771417     -2.357321      0.787453
  H      -0.923308     -0.742666      1.442100
  H      -0.329356     -3.202555      3.169475
  H      -0.280630     -1.531715      3.706281
  H       1.502178     -2.452829      1.394855
  H       1.704547     -1.036774      2.429599
  H       2.114527     -2.647686      4.401098
  H       3.354953     -2.681969      3.110110
  H      -4.046977     -1.351385      3.366621
  H      -2.413316     -1.202213      3.990488
  H      -2.006820      0.745867      2.426789
  H      -3.411413      1.015097      3.454979
  H      -3.866173      1.625975      1.043978
  H      -4.947875      0.356861      1.640402
  H      -2.450518     -0.061834     -0.093896
  H      -4.125289     -0.274575     -0.601987
  H      -3.070038     -2.465671     -0.080170
  H      -4.444046     -2.142744      0.990891
  H      -8.744211     -5.341759      4.834467
  H      -7.759049     -6.468556      3.910481
  H      -7.014093     -5.059216      6.525531
  H      -5.771346     -5.696480      5.454332
  H      -6.251137     -7.350856      7.159813
  H      -6.776944     -7.979482      5.589583
  H      -9.154571     -7.403086      6.142578
  H      -8.619544     -6.702618      7.697298
  H      -6.499031     -3.159340      5.249890
  H      -8.234612     -3.007134      4.927665
  H      -7.034471     -0.927697      4.246268
  H      -5.977907     -1.879070      3.194165
  H      -7.729460     -0.830604      1.819848
  H      -9.002362     -1.496885      2.856078
  H      -7.056820     -3.112989      1.117053
  H      -8.793693     -2.905580      0.832427
  H      -8.442986     -5.100408      1.928523
  H      -9.273356     -4.020653      3.036613
  H      -4.430542     -4.564616      6.993782
  H      -4.175785     -6.250906      7.459060
  H      -2.682076     -5.485549      9.352129
  H      -2.945444     -3.807558      8.860286
  H      -5.165312     -5.755927      9.711742
  H      -5.400346     -4.071530      9.227746
  H      -3.968609     -3.315722     11.160046
  H      -5.440534     -4.201425     11.663261
  H      -1.943054     -7.425943      6.740830
  H      -1.360684     -6.322066      7.960800
  H      -0.333452     -6.207486      5.085587
  H       0.454986     -7.174079      6.332705
  H       1.280750     -5.273857      7.461967
  H       1.153370     -4.586445      5.841095
  H       0.007221     -2.966278      7.160839
  H      -0.666712     -4.169725      8.250855
  H      -2.386124     -3.159117      6.695255
  H      -1.485446     -3.782686      5.317941
  N      -4.207387     -2.932125      5.020529
  N      -4.357279     -2.005959      5.945940
  H      -5.323088     -1.714321      6.148098
  H      -3.718791     -1.201044      5.881606
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.614062002344
  N      -2.736321     -3.487377      2.482436
  C      -2.051211     -4.436371      1.593998
  C      -2.236068     -5.868216      2.060697
  N      -3.628250     -6.055108      2.498646
  C      -4.604976     -5.975126      1.404038
  C      -5.974499     -5.663084      1.975589
  N      -5.879253     -4.675995      3.060127
  Mo     -4.030799     -4.301820      3.830077
  N      -3.112514     -5.636250      5.091648
  C      -3.085524     -7.033699      4.677273
  C      -3.834606     -7.226005      3.366445
  H      -3.564080     -7.701112      5.422700
  H      -2.051348     -7.413362      4.559607
  H      -4.913506     -7.294441      3.557547
  H      -3.514644     -8.158548      2.863390
  H      -6.587989     -5.287063      1.139363
  H      -6.468853     -6.594321      2.316117
  H      -4.289162     -5.157812      0.743312
  H      -4.625171     -6.909156      0.811102
  H      -0.961299     -4.264686      1.550192
  H      -2.404014     -4.335627      0.547827
  H      -1.595262     -6.055392      2.931226
  H      -1.959081     -6.583326      1.262338
  C      -2.562729     -2.077963      2.019066
  C      -1.069649     -1.790965      1.706453
  C      -0.105497     -2.143611      2.838712
  C       1.362632     -2.030530      2.424012
  C       2.314139     -2.782747      3.335202
  Cl      2.114463     -4.582041      3.160080
  C      -3.047217     -1.081846      3.086139
  C      -3.070563      0.376531      2.620377
  C      -3.936402      0.543251      1.369727
  C      -3.475792     -0.403038      0.260347
  C      -3.427465     -1.854061      0.749241
  C      -7.232506     -4.362472      3.613122
  C      -7.717737     -5.531539      4.515181
  C      -6.858573     -5.795792      5.748978
  C      -7.041966     -7.188060      6.362042
  C      -8.442590     -7.394764      6.906193
  Cl     -8.620459     -9.018652      7.692852
  C      -7.234512     -3.057287      4.429506
  C      -6.974261     -1.810420      3.583061
  C      -7.960181     -1.680684      2.421402
  C      -7.995420     -2.969563      1.596888
  C      -8.293016     -4.167256      2.497431
  C      -2.508034     -5.349532      6.433235
  C      -3.677273     -5.274484      7.442561
  C      -3.374658     -4.825977      8.871447
  C      -4.646341     -4.779266      9.718053
  C      -4.443260     -4.290827     11.138720
  Cl     -3.416499     -5.427173     12.116321
  C      -1.505069     -6.446429      6.876213
  C      -0.153184     -6.301767      6.175939
  C       0.577818     -5.038179      6.674991
  C      -0.426243     -3.997170      7.197541
  C      -1.717440     -4.002117      6.375168
  H      -0.776042     -2.341434      0.797884
  H      -0.956119     -0.728214      1.445978
  H      -0.310072     -3.168909      3.181818
  H      -0.286302     -1.495422      3.711346
  H       1.497812     -2.398010      1.393344
  H       1.680520     -0.972928      2.418899
  H       2.131682     -2.569249      4.396961
  H       3.365085     -2.581838      3.098216
  H      -4.067882     -1.368991      3.367540
  H      -2.436954     -1.195370      3.994455
  H      -2.050373      0.742791      2.413973
  H      -3.459922      1.005426      3.437234
  H      -3.918868      1.587861      1.020614
  H      -4.985620      0.310817      1.626870
  H      -2.479607     -0.092639     -0.098504
  H      -4.150165     -0.331005     -0.608398
  H      -3.069542     -2.503954     -0.064443
  H      -4.449603     -2.187933      1.001258
  H      -8.757911     -5.313017      4.809080
  H      -7.767568     -6.449838      3.903886
  H      -7.048935     -5.033016      6.522248
  H      -5.796697     -5.688757      5.473214
  H      -6.317983     -7.328157      7.179788
  H      -6.826409     -7.960773      5.605732
  H      -9.206538     -7.359474      6.120735
  H      -8.687689     -6.654681      7.678997
  H      -6.496243     -3.140079      5.236123
  H      -8.228396     -2.978836      4.903872
  H      -7.012317     -0.910159      4.218190
  H      -5.953397     -1.871949      3.178568
  H      -7.688709     -0.822096      1.786235
  H      -8.972763     -1.477984      2.814726
  H      -7.019415     -3.111593      1.100970
  H      -8.752362     -2.897525      0.799849
  H      -8.422885     -5.088331      1.910836
  H      -9.258143     -3.998245      3.004791
  H      -4.416923     -4.585343      7.008388
  H      -4.156118     -6.270060      7.474973
  H      -2.649907     -5.498726      9.355583
  H      -2.917806     -3.822069      8.862221
  H      -5.128515     -5.770637      9.736243
  H      -5.371007     -4.088565      9.248530
  H      -3.923219     -3.324653     11.166910
  H      -5.390307     -4.209874     11.684787
  H      -1.932403     -7.447542      6.739318
  H      -1.349515     -6.347048      7.961705
  H      -0.317133     -6.225310      5.088440
  H       0.466858     -7.196895      6.334426
  H       1.291151     -5.300380      7.472480
  H       1.170344     -4.610235      5.852155
  H       0.022137     -2.991002      7.169725
  H      -0.656401     -4.194763      8.256459
  H      -2.368420     -3.179794      6.696277
  H      -1.466948     -3.806742      5.321366
  N      -4.211788     -2.954258      5.040405
  N      -4.362173     -2.041754      5.977554
  H      -5.329751     -1.785998      6.214917
  H      -3.752556     -1.217510      5.898957
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.614311977860
  N      -2.735862     -3.496700      2.476919
  C      -2.051072     -4.447156      1.587946
  C      -2.239126     -5.878142      2.057338
  N      -3.631401     -6.059384      2.497044
  C      -4.606076     -5.982416      1.400543
  C      -5.974612     -5.666482      1.969239
  N      -5.877734     -4.671393      3.045223
  Mo     -4.029802     -4.301239      3.824169
  N      -3.112950     -5.632936      5.090941
  C      -3.090499     -7.031316      4.680890
  C      -3.839812     -7.226451      3.370084
  H      -3.571432     -7.695743      5.427718
  H      -2.057018     -7.413501      4.566632
  H      -4.918601     -7.290919      3.561964
  H      -3.522843     -8.161776      2.870704
  H      -6.588729     -5.296733      1.131250
  H      -6.468556     -6.595282      2.316843
  H      -4.288872     -5.167832      0.737225
  H      -4.626087     -6.918579      0.811275
  H      -0.961298     -4.277057      1.546890
  H      -2.402317     -4.345115      0.541550
  H      -1.598674     -6.063677      2.928459
  H      -1.964608     -6.596502      1.261471
  C      -2.562001     -2.085025      2.019042
  C      -1.070208     -1.795277      1.701840
  C      -0.099870     -2.141651      2.831321
  C       1.365540     -2.033657      2.406635
  C       2.324178     -2.772045      3.321669
  Cl      2.127745     -4.573456      3.168782
  C      -3.043214     -1.094298      3.093122
  C      -3.069401      0.365655      2.632921
  C      -3.941129      0.535634      1.386796
  C      -3.483200     -0.405127      0.271460
  C      -3.432018     -1.858069      0.753975
  C      -7.228087     -4.356769      3.605063
  C      -7.707042     -5.525111      4.511951
  C      -6.838360     -5.790829      5.738933
  C      -7.026850     -7.179111      6.359678
  C      -8.424098     -7.373097      6.917137
  Cl     -8.605972     -8.991399      7.713870
  C      -7.217691     -3.052120      4.421231
  C      -6.958151     -1.806460      3.573242
  C      -7.955099     -1.671243      2.421766
  C      -8.004815     -2.959458      1.596679
  C      -8.298023     -4.157213      2.499286
  C      -2.507087     -5.346475      6.431406
  C      -3.679474     -5.280822      7.439518
  C      -3.385134     -4.826727      8.868417
  C      -4.659195     -4.794322      9.712240
  C      -4.465582     -4.299561     11.131914
  Cl     -3.427113     -5.420714     12.114455
  C      -1.503348     -6.443923      6.869848
  C      -0.147848     -6.290171      6.178480
  C       0.576747     -5.028190      6.690870
  C      -0.433639     -3.991752      7.209475
  C      -1.718677     -3.998041      6.378033
  H      -0.777920     -2.347190      0.793669
  H      -0.961245     -0.733037      1.437831
  H      -0.303688     -3.164073      3.181690
  H      -0.273631     -1.487725      3.701188
  H       1.495346     -2.414798      1.380210
  H       1.681853     -0.975721      2.385225
  H       2.148690     -2.544247      4.381806
  H       3.373074     -2.572705      3.074719
  H      -4.062153     -1.383770      3.378155
  H      -2.427857     -1.211887      3.997901
  H      -2.050363      0.733118      2.423247
  H      -3.455612      0.991294      3.453717
  H      -3.927250      1.581685      1.042081
  H      -4.988768      0.299873      1.647659
  H      -2.488458     -0.092358     -0.089161
  H      -4.160302     -0.330350     -0.594777
  H      -3.076699     -2.505115     -0.063368
  H      -4.452841     -2.193349      1.009048
  H      -8.744258     -5.304949      4.814623
  H      -7.763282     -6.443329      3.901019
  H      -7.016098     -5.023352      6.510689
  H      -5.777715     -5.694035      5.453952
  H      -6.296720     -7.320666      7.171613
  H      -6.823482     -7.956826      5.605127
  H      -9.194764     -7.336678      6.138332
  H      -8.657252     -6.627280      7.688152
  H      -6.469274     -3.139737      5.217121
  H      -8.205065     -2.969173      4.908107
  H      -6.982899     -0.907042      4.209865
  H      -5.941315     -1.873759      3.158069
  H      -7.686771     -0.813079      1.784785
  H      -8.962697     -1.464669      2.825532
  H      -7.034892     -3.104861      1.090030
  H      -8.769784     -2.883610      0.807806
  H      -8.437653     -5.077499      1.913978
  H      -9.257366     -3.984649      3.016137
  H      -4.426702     -4.601439      7.003315
  H      -4.147218     -6.281771      7.472390
  H      -2.653891     -5.490485      9.355128
  H      -2.940150     -3.817595      8.859173
  H      -5.127895     -5.792011      9.732276
  H      -5.392195     -4.114920      9.239077
  H      -3.957441     -3.326998     11.158702
  H      -5.414767     -4.228707     11.675649
  H      -1.927954     -7.445035      6.722532
  H      -1.353472     -6.352569      7.956757
  H      -0.305236     -6.206101      5.090294
  H       0.473565     -7.184827      6.334037
  H       1.283191     -5.293300      7.493488
  H       1.175472     -4.595583      5.875221
  H       0.012371     -2.984417      7.188302
  H      -0.671140     -4.193443      8.265878
  H      -2.373203     -3.176862      6.693292
  H      -1.461647     -3.802582      5.325577
  N      -4.228246     -2.958190      5.036550
  N      -4.380375     -2.057586      5.984741
  H      -5.346359     -1.849193      6.269433
  H      -3.812145     -1.206673      5.885641
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.614644789016
  N      -2.741340     -3.504844      2.477581
  C      -2.048670     -4.450228      1.588171
  C      -2.234199     -5.881898      2.058893
  N      -3.625857     -6.064971      2.501457
  C      -4.599068     -5.996962      1.403696
  C      -5.969298     -5.681872      1.968050
  N      -5.877304     -4.675110      3.032479
  Mo     -4.029112     -4.303469      3.824194
  N      -3.101554     -5.628814      5.093522
  C      -3.078786     -7.027896      4.688789
  C      -3.829666     -7.229178      3.379896
  H      -3.557382     -7.692245      5.438067
  H      -2.044517     -7.408398      4.574797
  H      -4.907742     -7.294730      3.574443
  H      -3.511797     -8.166006      2.883741
  H      -6.585003     -5.323143      1.126490
  H      -6.459503     -6.609874      2.323866
  H      -4.283896     -5.184332      0.737082
  H      -4.613823     -6.935997      0.818842
  H      -0.959365     -4.274886      1.553112
  H      -2.396590     -4.346678      0.541168
  H      -1.592826     -6.063223      2.930333
  H      -1.958761     -6.601665      1.264768
  C      -2.567821     -2.088336      2.034513
  C      -1.078761     -1.801222      1.704891
  C      -0.096721     -2.153888      2.822342
  C       1.362979     -2.055810      2.377153
  C       2.333073     -2.786834      3.285840
  Cl      2.130603     -4.588995      3.153225
  C      -3.034971     -1.109014      3.126307
  C      -3.061156      0.355921      2.681983
  C      -3.946256      0.541150      1.447272
  C      -3.502078     -0.387482      0.315985
  C      -3.449957     -1.846127      0.781177
  C      -7.231783     -4.358980      3.584601
  C      -7.719268     -5.522178      4.494616
  C      -6.870039     -5.777461      5.737181
  C      -7.075700     -7.157022      6.372045
  C      -8.482498     -7.337521      6.909647
  Cl     -8.684041     -8.943831      7.725773
  C      -7.227835     -3.050188      4.391948
  C      -6.954233     -1.811565      3.539294
  C      -7.942471     -1.679083      2.380071
  C      -7.992619     -2.972604      1.562975
  C      -8.294369     -4.164530      2.471193
  C      -2.489037     -5.338945      6.428682
  C      -3.658695     -5.286349      7.442747
  C      -3.368180     -4.820536      8.868608
  C      -4.639729     -4.809761      9.716883
  C      -4.451923     -4.302512     11.132844
  Cl     -3.387820     -5.396492     12.118536
  C      -1.476366     -6.430413      6.860818
  C      -0.122759     -6.263286      6.169730
  C       0.591478     -4.997490      6.687560
  C      -0.427952     -3.968251      7.203392
  C      -1.711151     -3.985996      6.369699
  H      -0.796667     -2.350889      0.791842
  H      -0.970756     -0.738410      1.443431
  H      -0.303245     -3.174999      3.174772
  H      -0.253458     -1.498888      3.694660
  H       1.478127     -2.447849      1.353085
  H       1.681513     -0.998793      2.340276
  H       2.174872     -2.545695      4.345494
  H       3.378513     -2.593331      3.020311
  H      -4.051510     -1.399150      3.419340
  H      -2.409692     -1.240016      4.022812
  H      -2.043350      0.722444      2.465022
  H      -3.436566      0.973978      3.513480
  H      -3.934621      1.591101      1.114459
  H      -4.991262      0.303871      1.717152
  H      -2.510154     -0.073082     -0.050796
  H      -4.187472     -0.301078     -0.542604
  H      -3.104540     -2.485558     -0.046451
  H      -4.468992     -2.181158      1.043058
  H      -8.761272     -5.302609      4.781163
  H      -7.764799     -6.444851      3.889433
  H      -7.055737     -4.999561      6.496630
  H      -5.804160     -5.690890      5.468924
  H      -6.359202     -7.291550      7.197270
  H      -6.863912     -7.945183      5.630767
  H      -9.240598     -7.308766      6.118332
  H      -8.724677     -6.580138      7.666522
  H      -6.484280     -3.136726      5.190741
  H      -8.218118     -2.961041      4.872011
  H      -6.975981     -0.909039      4.171271
  H      -5.934361     -1.887717      3.131913
  H      -7.666836     -0.825789      1.739628
  H      -8.952005     -1.466064      2.775678
  H      -7.020635     -3.124156      1.062155
  H      -8.753101     -2.899312      0.769508
  H      -8.432790     -5.088166      1.890843
  H      -9.256409     -3.986465      2.981180
  H      -4.420001     -4.623394      7.006615
  H      -4.108347     -6.295314      7.481966
  H      -2.622759     -5.468219      9.355617
  H      -2.942968     -3.803060      8.853842
  H      -5.086798     -5.817205      9.744777
  H      -5.388891     -4.149316      9.242040
  H      -3.963381     -3.319740     11.152142
  H      -5.400598     -4.247404     11.679326
  H      -1.893778     -7.433865      6.708823
  H      -1.325965     -6.342818      7.948156
  H      -0.280965     -6.176169      5.081598
  H       0.505670     -7.153728      6.321555
  H       1.295903     -5.259533      7.493018
  H       1.190690     -4.560491      5.874900
  H       0.010436     -2.957572      7.182564
  H      -0.666241     -4.171018      8.259222
  H      -2.372611     -3.167510      6.676886
  H      -1.453701     -3.795192      5.316139
  N      -4.249721     -2.974120      5.049053
  N      -4.400021     -2.095283      6.018554
  H      -5.358652     -1.937281      6.355035
  H      -3.875701     -1.217189      5.908489
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.615089922055
  N      -2.748575     -3.509520      2.474733
  C      -2.047951     -4.446088      1.581918
  C      -2.232407     -5.879469      2.049902
  N      -3.623136     -6.064531      2.497776
  C      -4.597789     -6.001950      1.401534
  C      -5.969896     -5.687069      1.964001
  N      -5.882621     -4.667576      3.015825
  Mo     -4.029140     -4.301717      3.819531
  N      -3.084658     -5.625717      5.084593
  C      -3.064126     -7.024468      4.681901
  C      -3.821356     -7.227715      3.377844
  H      -3.538143     -7.691185      5.433154
  H      -2.029955     -7.404871      4.562010
  H      -4.898535     -7.293693      3.578192
  H      -3.504631     -8.165223      2.881301
  H      -6.588281     -5.340239      1.119007
  H      -6.455504     -6.614898      2.328210
  H      -4.284808     -5.190104      0.732645
  H      -4.608751     -6.942718      0.819044
  H      -0.958879     -4.265854      1.551833
  H      -2.394465     -4.337444      0.535189
  H      -1.587865     -6.060136      2.919372
  H      -1.958909     -6.598370      1.254184
  C      -2.576031     -2.087634      2.047716
  C      -1.088030     -1.799819      1.719389
  C      -0.104581     -2.165491      2.831117
  C       1.353142     -2.066062      2.381149
  C       2.328256     -2.798684      3.282929
  Cl      2.129355     -4.600516      3.142393
  C      -3.041611     -1.117817      3.150403
  C      -3.065019      0.351019      2.717947
  C      -3.951323      0.547451      1.485491
  C      -3.508949     -0.370722      0.344753
  C      -3.457322     -1.834030      0.796345
  C      -7.239871     -4.357323      3.565991
  C      -7.719983     -5.515710      4.485930
  C      -6.868107     -5.755786      5.729587
  C      -7.075642     -7.125983      6.384587
  C      -8.481388     -7.296371      6.928008
  Cl     -8.683506     -8.889595      7.770017
  C      -7.247685     -3.043226      4.362276
  C      -6.969778     -1.812006      3.501732
  C      -7.954105     -1.690513      2.337674
  C      -8.002179     -2.991786      1.532160
  C      -8.302489     -4.177090      2.449850
  C      -2.472800     -5.339427      6.418850
  C      -3.644382     -5.283613      7.432516
  C      -3.357796     -4.807138      8.855559
  C      -4.628815     -4.799292      9.704653
  C      -4.444789     -4.277048     11.115665
  Cl     -3.371323     -5.352714     12.111570
  C      -1.467164     -6.435525      6.856701
  C      -0.109766     -6.275070      6.172926
  C       0.606558     -5.012830      6.696961
  C      -0.412383     -3.976341      7.201028
  C      -1.688651     -3.992168      6.356871
  H      -0.807710     -2.341289      0.800616
  H      -0.979415     -0.734684      1.468120
  H      -0.313575     -3.190117      3.173670
  H      -0.256203     -1.518698      3.710296
  H       1.465260     -2.455060      1.355624
  H       1.669878     -1.008235      2.345761
  H       2.174957     -2.560923      4.343595
  H       3.372000     -2.602118      3.012763
  H      -4.058677     -1.409249      3.441049
  H      -2.417139     -1.259346      4.045827
  H      -2.046867      0.718004      2.503187
  H      -3.439006      0.962963      3.554662
  H      -3.940137      1.600518      1.162247
  H      -4.995770      0.307729      1.754682
  H      -2.517106     -0.053261     -0.019638
  H      -4.194864     -0.275626     -0.512631
  H      -3.110930     -2.466620     -0.036098
  H      -4.476468     -2.171329      1.053853
  H      -8.763215     -5.300751      4.772369
  H      -7.760143     -6.443442      3.888123
  H      -7.050503     -4.966531      6.478179
  H      -5.802136     -5.676428      5.458973
  H      -6.357249     -7.250254      7.209973
  H      -6.866891     -7.924945      5.654100
  H      -9.241344     -7.279100      6.138204
  H      -8.721002     -6.526971      7.673547
  H      -6.506902     -3.122480      5.163178
  H      -8.240657     -2.952740      4.836614
  H      -6.991443     -0.904884      4.127027
  H      -5.948067     -1.892611      3.100025
  H      -7.677761     -0.842767      1.689999
  H      -8.965154     -1.474653      2.728323
  H      -7.029629     -3.146182      1.033332
  H      -8.762184     -2.926572      0.737330
  H      -8.437848     -5.105701      1.876489
  H      -9.265848     -3.997264      2.957004
  H      -4.408387     -4.627985      6.991189
  H      -4.089081     -6.294604      7.477697
  H      -2.607765     -5.446614      9.346712
  H      -2.939567     -3.786823      8.833925
  H      -5.067072     -5.810372      9.742877
  H      -5.384204     -4.149990      9.224180
  H      -3.964205     -3.290191     11.125430
  H      -5.393654     -4.224353     11.662139
  H      -1.888297     -7.436588      6.701801
  H      -1.321976     -6.348979      7.945321
  H      -0.262030     -6.186990      5.083894
  H       0.513914     -7.168467      6.327679
  H       1.300238     -5.278961      7.510479
  H       1.217512     -4.580879      5.890291
  H       0.031181     -2.967847      7.180604
  H      -0.660413     -4.174271      8.255411
  H      -2.349252     -3.167386      6.648323
  H      -1.420696     -3.813337      5.303723
  N      -4.275066     -3.001025      5.072954
  N      -4.413307     -2.156452      6.076065
  H      -5.358296     -2.047448      6.464434
  H      -3.931939     -1.252401      5.966656
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.615572389940
  N      -2.755814     -3.521571      2.476590
  C      -2.050006     -4.450784      1.580413
  C      -2.233801     -5.884198      2.047075
  N      -3.623796     -6.068239      2.499934
  C      -4.599587     -6.009565      1.404177
  C      -5.973717     -5.692935      1.963006
  N      -5.893287     -4.660896      3.002411
  Mo     -4.035137     -4.302187      3.817608
  N      -3.073769     -5.623048      5.078462
  C      -3.053318     -7.022660      4.678784
  C      -3.817898     -7.229901      3.380895
  H      -3.521011     -7.690259      5.433414
  H      -2.018892     -7.401729      4.552353
  H      -4.894348     -7.296084      3.586746
  H      -3.502268     -8.168158      2.884277
  H      -6.592193     -5.357706      1.112873
  H      -6.456345     -6.619602      2.335116
  H      -4.286792     -5.199539      0.732631
  H      -4.608116     -6.952347      0.824772
  H      -0.961483     -4.266805      1.552852
  H      -2.397282     -4.338001      0.534643
  H      -1.585476     -6.065238      2.913586
  H      -1.964731     -6.603046      1.249813
  C      -2.577186     -2.094505      2.064835
  C      -1.089686     -1.808758      1.735574
  C      -0.102445     -2.183211      2.840448
  C       1.352357     -2.076892      2.382714
  C       2.336571     -2.805665      3.277451
  Cl      2.141618     -4.608287      3.140909
  C      -3.036577     -1.132201      3.177630
  C      -3.053928      0.340309      2.756620
  C      -3.941217      0.550868      1.527002
  C      -3.504965     -0.358956      0.377384
  C      -3.458004     -1.826698      0.815745
  C      -7.253734     -4.351090      3.544296
  C      -7.731939     -5.498450      4.478248
  C      -6.880104     -5.720071      5.725283
  C      -7.092537     -7.078100      6.404192
  C      -8.498053     -7.234608      6.952085
  Cl     -8.703922     -8.812081      7.822837
  C      -7.274980     -3.025925      4.321803
  C      -6.993410     -1.806480      3.446235
  C      -7.969376     -1.705154      2.273084
  C      -8.008964     -3.018561      1.486789
  C      -8.310993     -4.191838      2.419067
  C      -2.462219     -5.338726      6.412609
  C      -3.628329     -5.303917      7.434620
  C      -3.340417     -4.818045      8.853987
  C      -4.602544     -4.836496      9.715915
  C      -4.416777     -4.302070     11.122317
  Cl     -3.306842     -5.345344     12.112779
  C      -1.443950     -6.426227      6.845015
  C      -0.090355     -6.250901      6.158155
  C       0.614339     -4.983891      6.686056
  C      -0.413806     -3.956629      7.192328
  C      -1.691435     -3.984746      6.350181
  H      -0.813158     -2.343504      0.811793
  H      -0.979733     -0.741896      1.492129
  H      -0.308948     -3.211374      3.175950
  H      -0.250791     -1.543425      3.725141
  H       1.460316     -2.464478      1.356233
  H       1.663366     -1.017368      2.346154
  H       2.191127     -2.566751      4.338583
  H       3.377461     -2.605566      2.998714
  H      -4.054697     -1.421210      3.468051
  H      -2.412622     -1.284526      4.071214
  H      -2.034591      0.704925      2.543569
  H      -3.424123      0.947284      3.598642
  H      -3.926220      1.606644      1.212649
  H      -4.985959      0.313306      1.796004
  H      -2.512764     -0.041726      0.013656
  H      -4.192337     -0.253503     -0.477706
  H      -3.112730     -2.452838     -0.021745
  H      -4.478343     -2.163604      1.068563
  H      -8.776266     -5.283490      4.761353
  H      -7.768660     -6.434153      3.892854
  H      -7.059025     -4.916815      6.459710
  H      -5.813940     -5.649563      5.453231
  H      -6.373506     -7.191285      7.230731
  H      -6.887509     -7.890055      5.687085
  H      -9.258984     -7.229256      6.163096
  H      -8.734655     -6.451411      7.684134
  H      -6.542029     -3.089962      5.131392
  H      -8.273244     -2.932701      4.783988
  H      -7.021089     -0.890264      4.058233
  H      -5.968884     -1.891205      3.054450
  H      -7.691113     -0.866776      1.613997
  H      -8.983756     -1.486060      2.653508
  H      -7.033170     -3.177230      0.995723
  H      -8.764788     -2.966968      0.686836
  H      -8.439965     -5.128311      1.856863
  H      -9.278264     -4.008443      2.917685
  H      -4.408957     -4.666443      6.997898
  H      -4.050890     -6.324196      7.485140
  H      -2.570888     -5.438405      9.339669
  H      -2.946116     -3.788230      8.825251
  H      -5.015869     -5.857618      9.764515
  H      -5.378519     -4.208176      9.240307
  H      -3.960606     -3.303646     11.121939
  H      -5.360969     -4.269675     11.678443
  H      -1.855134     -7.430765      6.687991
  H      -1.297322     -6.341560      7.933766
  H      -0.246590     -6.161109      5.070044
  H       0.542856     -7.138459      6.308141
  H       1.308823     -5.247194      7.499863
  H       1.223377     -4.544988      5.881755
  H       0.020403     -2.944009      7.172295
  H      -0.658255     -4.157661      8.246911
  H      -2.359997     -3.165764      6.639560
  H      -1.425756     -3.806390      5.296484
  N      -4.311118     -3.027396      5.091105
  N      -4.437497     -2.205663      6.116670
  H      -5.365782     -2.148839      6.551648
  H      -4.009371     -1.275404      5.998121
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.616151662119
  N      -2.757602     -3.538364      2.484193
  C      -2.052670     -4.460333      1.580654
  C      -2.238624     -5.893524      2.043350
  N      -3.627689     -6.072718      2.503099
  C      -4.606186     -6.011559      1.408874
  C      -5.980535     -5.692824      1.966344
  N      -5.908008     -4.649112      2.994153
  Mo     -4.043211     -4.304343      3.818201
  N      -3.058702     -5.624401      5.066618
  C      -3.043447     -7.026143      4.671079
  C      -3.820131     -7.234612      3.381891
  H      -3.502933     -7.691539      5.431955
  H      -2.010488     -7.406641      4.533688
  H      -4.895732     -7.298398      3.595068
  H      -3.509299     -8.173497      2.882634
  H      -6.598044     -5.369754      1.110354
  H      -6.459833     -6.618452      2.346190
  H      -4.292480     -5.202551      0.736180
  H      -4.616052     -6.955017      0.830622
  H      -0.964791     -4.275361      1.550734
  H      -2.405033     -4.341035      0.537421
  H      -1.584757     -6.080564      2.903975
  H      -1.979837     -6.611331      1.241861
  C      -2.569861     -2.106952      2.084041
  C      -1.082294     -1.822742      1.755925
  C      -0.092585     -2.199943      2.856839
  C       1.360143     -2.074373      2.396257
  C       2.355492     -2.791654      3.287678
  Cl      2.174056     -4.596573      3.162106
  C      -3.026117     -1.149528      3.202200
  C      -3.039297      0.325620      2.789456
  C      -3.923438      0.547417      1.559569
  C      -3.489731     -0.356864      0.405097
  C      -3.447095     -1.827702      0.833799
  C      -7.270469     -4.340751      3.527450
  C      -7.747133     -5.476126      4.475907
  C      -6.895054     -5.680424      5.726054
  C      -7.113681     -7.025560      6.428322
  C      -8.518570     -7.166640      6.981543
  Cl     -8.729445     -8.729138      7.878178
  C      -7.307222     -3.002161      4.283879
  C      -7.029123     -1.794853      3.390094
  C      -7.997133     -1.720097      2.208540
  C      -8.022640     -3.046385      1.444190
  C      -8.322500     -4.206549      2.392749
  C      -2.451799     -5.343948      6.403275
  C      -3.611274     -5.334719      7.433097
  C      -3.320301     -4.837451      8.847578
  C      -4.570456     -4.881837      9.725433
  C      -4.379529     -4.333330     11.126065
  Cl     -3.229471     -5.340406     12.108119
  C      -1.416108     -6.419034      6.830127
  C      -0.068362     -6.225151      6.137114
  C       0.621682     -4.950406      6.664964
  C      -0.416749     -3.935236      7.177005
  C      -1.699100     -3.979732      6.342055
  H      -0.807363     -2.351519      0.828530
  H      -0.971453     -0.754466      1.518550
  H      -0.288732     -3.232827      3.185719
  H      -0.246715     -1.567670      3.745838
  H       1.469489     -2.459154      1.368858
  H       1.657460     -1.011071      2.360277
  H       2.213220     -2.550673      4.348707
  H       3.393042     -2.581973      3.003321
  H      -4.045576     -1.436206      3.491947
  H      -2.404876     -1.307738      4.096022
  H      -2.018729      0.689284      2.580873
  H      -3.409205      0.928645      3.634452
  H      -3.903217      1.604936      1.251396
  H      -4.969429      0.313199      1.825376
  H      -2.496850     -0.039773      0.042928
  H      -4.177026     -0.243977     -0.449151
  H      -3.099191     -2.447924     -0.006688
  H      -4.469221     -2.165399      1.078231
  H      -8.792253     -5.260095      4.755716
  H      -7.781705     -6.420345      3.904226
  H      -7.068631     -4.862940      6.445927
  H      -5.829372     -5.619120      5.450903
  H      -6.393547     -7.129710      7.255101
  H      -6.914571     -7.850001      5.723848
  H      -9.281258     -7.170708      6.194269
  H      -8.750367     -6.370910      7.701528
  H      -6.585193     -3.042855      5.105489
  H      -8.312453     -2.909867      4.730610
  H      -7.069838     -0.867831      3.985447
  H      -6.001655     -1.879137      3.008279
  H      -7.720066     -0.891824      1.536240
  H      -9.015322     -1.501197      2.578833
  H      -7.042931     -3.206057      0.961546
  H      -8.774471     -3.012296      0.639416
  H      -8.442674     -5.151431      1.842776
  H      -9.294246     -4.022198      2.882528
  H      -4.410040     -4.717392      7.001635
  H      -4.009115     -6.364721      7.489802
  H      -2.529706     -5.435941      9.326510
  H      -2.951605     -3.798231      8.809014
  H      -4.958369     -5.912161      9.786403
  H      -5.367975     -4.275372      9.257095
  H      -3.949824     -3.323347     11.113267
  H      -5.316778     -4.322067     11.694634
  H      -1.813581     -7.428961      6.673645
  H      -1.267057     -6.333862      7.918352
  H      -0.231571     -6.136463      5.050323
  H       0.578194     -7.103853      6.282406
  H       1.321048     -5.207893      7.476479
  H       1.224819     -4.502855      5.860994
  H       0.004691     -2.917271      7.154739
  H      -0.652162     -4.139300      8.233189
  H      -2.377218     -3.169494      6.635081
  H      -1.439416     -3.798987      5.287723
  N      -4.361434     -3.063727      5.111857
  N      -4.479937     -2.256037      6.152412
  H      -5.396310     -2.241454      6.613419
  H      -4.101129     -1.305477      6.025913
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.616709171358
  N      -2.754574     -3.554190      2.484271
  C      -2.057459     -4.474663      1.573513
  C      -2.245620     -5.906953      2.036354
  N      -3.631853     -6.079271      2.506931
  C      -4.615187     -6.015789      1.416422
  C      -5.986974     -5.693807      1.976446
  N      -5.917166     -4.640135      2.994046
  Mo     -4.045958     -4.306468      3.818352
  N      -3.039579     -5.624088      5.055614
  C      -3.033226     -7.028735      4.669056
  C      -3.821965     -7.239846      3.387758
  H      -3.486347     -7.687454      5.438811
  H      -2.002799     -7.413273      4.523221
  H      -4.896164     -7.299791      3.609115
  H      -3.517816     -8.180531      2.887688
  H      -6.605475     -5.381837      1.116998
  H      -6.462957     -6.617399      2.365325
  H      -4.301666     -5.208676      0.741318
  H      -4.630008     -6.960231      0.840018
  H      -0.969972     -4.292136      1.536594
  H      -2.417192     -4.352033      0.533076
  H      -1.585024     -6.099128      2.890312
  H      -1.999460     -6.625754      1.232038
  C      -2.561175     -2.120786      2.091505
  C      -1.073474     -1.834075      1.766243
  C      -0.081482     -2.212925      2.864354
  C       1.369741     -2.068322      2.403763
  C       2.374937     -2.774387      3.292935
  Cl      2.211543     -4.581224      3.172144
  C      -3.020455     -1.171439      3.214537
  C      -3.033523      0.306551      2.812603
  C      -3.913324      0.537780      1.581580
  C      -3.477239     -0.358964      0.422228
  C      -3.435003     -1.832712      0.840465
  C      -7.279478     -4.331496      3.522997
  C      -7.759702     -5.459984      4.478261
  C      -6.907363     -5.665454      5.728403
  C      -7.142170     -7.001435      6.442435
  C      -8.546706     -7.119237      7.001756
  Cl     -8.775074     -8.672278      7.910691
  C      -7.321943     -2.984737      4.265962
  C      -7.042328     -1.786091      3.360419
  C      -8.006510     -1.724018      2.175337
  C      -8.029280     -3.057896      1.424732
  C      -8.329405     -4.208898      2.384159
  C      -2.440037     -5.343933      6.394849
  C      -3.597988     -5.357030      7.425913
  C      -3.310903     -4.854202      8.839076
  C      -4.556369     -4.917775      9.721951
  C      -4.368118     -4.364219     11.121093
  Cl     -3.196314     -5.349897     12.099040
  C      -1.388586     -6.406751      6.815708
  C      -0.045078     -6.191243      6.120886
  C       0.628406     -4.909660      6.653246
  C      -0.421883     -3.909635      7.171380
  C      -1.705913     -3.968863      6.339819
  H      -0.797933     -2.356617      0.835659
  H      -0.964030     -0.764269      1.534641
  H      -0.266832     -3.249887      3.185672
  H      -0.242269     -1.588642      3.757888
  H       1.482426     -2.448990      1.375140
  H       1.653487     -1.001359      2.370401
  H       2.232890     -2.534063      4.354423
  H       3.409379     -2.553426      3.005865
  H      -4.040877     -1.460229      3.500316
  H      -2.402696     -1.334397      4.109956
  H      -2.012387      0.672354      2.610378
  H      -3.406395      0.903148      3.660854
  H      -3.890750      1.597291      1.280705
  H      -4.960410      0.303291      1.842450
  H      -2.484086     -0.038987      0.063324
  H      -4.163459     -0.240511     -0.432057
  H      -3.082879     -2.445916     -0.003502
  H      -4.457781     -2.173679      1.077418
  H      -8.803366     -5.237550      4.758211
  H      -7.799957     -6.407290      3.912032
  H      -7.067354     -4.839080      6.441323
  H      -5.842340     -5.620354      5.448504
  H      -6.420495     -7.109518      7.267373
  H      -6.957297     -7.833927      5.743525
  H      -9.312394     -7.118982      6.217394
  H      -8.765421     -6.315483      7.716899
  H      -6.608189     -3.011551      5.094749
  H      -8.331712     -2.890496      4.702245
  H      -7.088533     -0.852363      3.944853
  H      -6.013211     -1.873438      2.983366
  H      -7.727716     -0.903052      1.494888
  H      -9.025501     -1.501493      2.540967
  H      -7.048645     -3.220996      0.945392
  H      -8.780098     -3.032286      0.618706
  H      -8.447764     -5.158647      1.842431
  H      -9.302410     -4.021406      2.870147
  H      -4.408346     -4.753338      6.996451
  H      -3.978060     -6.393833      7.483642
  H      -2.508453     -5.438394      9.315617
  H      -2.959696     -3.808999      8.797326
  H      -4.928194     -5.953777      9.785903
  H      -5.365512     -4.324130      9.257078
  H      -3.955972     -3.347013     11.105004
  H      -5.302808     -4.368560     11.693915
  H      -1.771982     -7.421774      6.655620
  H      -1.239826     -6.323713      7.903924
  H      -0.212474     -6.100723      5.034863
  H       0.614660     -7.060896      6.261004
  H       1.331788     -5.162036      7.462892
  H       1.225771     -4.450882      5.851362
  H      -0.014121     -2.886146      7.150462
  H      -0.650772     -4.119668      8.227951
  H      -2.394385     -3.169104      6.638066
  H      -1.449894     -3.781566      5.286016
  N      -4.387626     -3.087559      5.123146
  N      -4.493650     -2.279286      6.166951
  H      -5.387838     -2.312121      6.667886
  H      -4.179623     -1.309256      6.015242
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.617393033502
  N      -2.742956     -3.568124      2.491846
  C      -2.060069     -4.490413      1.572875
  C      -2.251642     -5.922903      2.033257
  N      -3.634442     -6.087476      2.514955
  C      -4.622530     -6.015853      1.427623
  C      -5.989483     -5.694198      1.992079
  N      -5.923843     -4.635992      3.005640
  Mo     -4.050319     -4.312421      3.825630
  N      -3.015356     -5.625753      5.042936
  C      -3.021919     -7.035009      4.670821
  C      -3.823064     -7.248937      3.396729
  H      -3.468067     -7.680704      5.453954
  H      -1.994790     -7.424459      4.517636
  H      -4.895474     -7.304700      3.625913
  H      -3.526945     -8.190418      2.894358
  H      -6.608493     -5.391686      1.129940
  H      -6.460805     -6.616650      2.387640
  H      -4.308603     -5.208169      0.753835
  H      -4.645563     -6.958669      0.849218
  H      -0.972964     -4.312504      1.526128
  H      -2.427689     -4.364240      0.535346
  H      -1.584603     -6.125390      2.879246
  H      -2.021038     -6.641332      1.224596
  C      -2.545889     -2.135895      2.099436
  C      -1.058635     -1.849604      1.771388
  C      -0.060657     -2.229689      2.863662
  C       1.387952     -2.066944      2.399381
  C       2.405372     -2.756895      3.287158
  Cl      2.260646     -4.566115      3.183458
  C      -3.007970     -1.193244      3.224270
  C      -3.022474      0.286820      2.832473
  C      -3.899572      0.525433      1.601556
  C      -3.462579     -0.366473      0.438834
  C      -3.419412     -1.841913      0.849284
  C      -7.284789     -4.326667      3.529860
  C      -7.776443     -5.452186      4.483909
  C      -6.923118     -5.680083      5.729886
  C      -7.188476     -7.007608      6.447506
  C      -8.591160     -7.086909      7.018356
  Cl     -8.853214     -8.633270      7.929156
  C      -7.323592     -2.975193      4.266628
  C      -7.038107     -1.781874      3.354136
  C      -8.000511     -1.720944      2.167951
  C      -8.029150     -3.057918      1.423552
  C      -8.333247     -4.202890      2.388883
  C      -2.428190     -5.339012      6.386061
  C      -3.587791     -5.372908      7.412715
  C      -3.307009     -4.868993      8.826805
  C      -4.552910     -4.944746      9.707517
  C      -4.369320     -4.396995     11.109663
  Cl     -3.191034     -5.379081     12.082901
  C      -1.356191     -6.383220      6.801427
  C      -0.020285     -6.140390      6.100632
  C       0.632340     -4.847795      6.631812
  C      -0.431807     -3.868568      7.159909
  C      -1.719944     -3.948633      6.336840
  H      -0.787858     -2.368737      0.837613
  H      -0.949165     -0.779040      1.542440
  H      -0.232816     -3.269648      3.179376
  H      -0.225863     -1.612009      3.761252
  H       1.500884     -2.446323      1.370220
  H       1.658056     -0.996664      2.365286
  H       2.266275     -2.511386      4.348583
  H       3.435767     -2.526183      2.993692
  H      -4.029318     -1.483766      3.506331
  H      -2.392625     -1.357959      4.121583
  H      -2.000916      0.654307      2.634945
  H      -3.397230      0.877508      3.684007
  H      -3.874599      1.586194      1.306021
  H      -4.947795      0.291412      1.859125
  H      -2.470168     -0.044340      0.080014
  H      -4.149717     -0.245074     -0.414081
  H      -3.065061     -2.448789      0.001279
  H      -4.441986     -2.186116      1.082649
  H      -8.815229     -5.213970      4.767657
  H      -7.833627     -6.397339      3.915457
  H      -7.054435     -4.848095      6.442241
  H      -5.860504     -5.662580      5.439093
  H      -6.463347     -7.134378      7.266727
  H      -7.032496     -7.845682      5.748182
  H      -9.362960     -7.066387      6.240243
  H      -8.782929     -6.277993      7.735347
  H      -6.620301     -2.992598      5.103906
  H      -8.337815     -2.876424      4.692204
  H      -7.087813     -0.844152      3.931568
  H      -6.007808     -1.873602      2.978526
  H      -7.716397     -0.904750      1.484218
  H      -9.017924     -1.491260      2.532675
  H      -7.049435     -3.226635      0.944559
  H      -8.780543     -3.032870      0.618277
  H      -8.455012     -5.154596      1.851947
  H      -9.305418     -4.010342      2.874001
  H      -4.405101     -4.776792      6.982914
  H      -3.956871     -6.413890      7.468828
  H      -2.500093     -5.446471      9.303449
  H      -2.964848     -3.820907      8.786272
  H      -4.919854     -5.982837      9.764823
  H      -5.364941     -4.352661      9.245611
  H      -3.964703     -3.376739     11.098890
  H      -5.304443     -4.411603     11.681485
  H      -1.720745     -7.405691      6.641517
  H      -1.206125     -6.298101      7.888926
  H      -0.196065     -6.051086      5.015512
  H       0.657215     -6.996912      6.235503
  H       1.345785     -5.089117      7.435929
  H       1.216722     -4.376130      5.827972
  H      -0.043428     -2.837776      7.137011
  H      -0.648020     -4.084449      8.218198
  H      -2.420959     -3.163823      6.646530
  H      -1.472242     -3.750845      5.283156
  N      -4.423824     -3.117340      5.133944
  N      -4.536342     -2.288647      6.163721
  H      -5.419524     -2.354513      6.680769
  H      -4.276291     -1.309998      5.979275
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.617915248044
  N      -2.738176     -3.579393      2.491587
  C      -2.063030     -4.502923      1.568006
  C      -2.256361     -5.936239      2.028770
  N      -3.637144     -6.097104      2.518427
  C      -4.627309     -6.026623      1.433508
  C      -5.991663     -5.704191      2.000147
  N      -5.925934     -4.636131      3.002952
  Mo     -4.052945     -4.318189      3.827371
  N      -2.999563     -5.626032      5.036014
  C      -3.017121     -7.037822      4.676172
  C      -3.823301     -7.256135      3.404664
  H      -3.462958     -7.674507      5.467196
  H      -1.991955     -7.432397      4.522906
  H      -4.894640     -7.309358      3.638339
  H      -3.531144     -8.199379      2.903569
  H      -6.614683     -5.413107      1.137103
  H      -6.458771     -6.624102      2.406544
  H      -4.314107     -5.220170      0.758075
  H      -4.653493     -6.970222      0.856358
  H      -0.975553     -4.327438      1.517052
  H      -2.433714     -4.375588      0.531582
  H      -1.585378     -6.141770      2.871010
  H      -2.033373     -6.655468      1.218876
  C      -2.542531     -2.146639      2.109474
  C      -1.056401     -1.856060      1.780952
  C      -0.053024     -2.245014      2.865519
  C       1.392426     -2.068364      2.397252
  C       2.421020     -2.753093      3.275851
  Cl      2.296369     -4.562769      3.160741
  C      -3.006453     -1.218174      3.245243
  C      -3.022125      0.266337      2.871516
  C      -3.899828      0.518018      1.643467
  C      -3.463310     -0.360953      0.470191
  C      -3.417782     -1.840833      0.863908
  C      -7.287515     -4.323121      3.522258
  C      -7.783819     -5.440515      4.483732
  C      -6.926212     -5.670107      5.726596
  C      -7.209883     -6.983539      6.462332
  C      -8.609093     -7.029946      7.045424
  Cl     -8.891555     -8.559459      7.978262
  C      -7.328275     -2.966025      4.246633
  C      -7.028291     -1.782686      3.326385
  C      -7.985308     -1.726346      2.135127
  C      -8.021752     -3.070331      1.402863
  C      -8.333383     -4.205191      2.378422
  C      -2.416723     -5.334156      6.378743
  C      -3.576267     -5.387290      7.404866
  C      -3.303980     -4.881746      8.820346
  C      -4.550116     -4.975522      9.699101
  C      -4.376052     -4.429301     11.102910
  Cl     -3.186669     -5.398694     12.075283
  C      -1.330713     -6.366027      6.785183
  C      -0.001913     -6.101527      6.079394
  C       0.636594     -4.803833      6.615498
  C      -0.437691     -3.841462      7.152646
  C      -1.727398     -3.934171      6.333926
  H      -0.788602     -2.366671      0.841324
  H      -0.949106     -0.783475      1.560845
  H      -0.217949     -3.289619      3.168264
  H      -0.217387     -1.639318      3.771558
  H       1.504373     -2.439873      1.365104
  H       1.652765     -0.995291      2.369145
  H       2.285660     -2.514264      4.339322
  H       3.447302     -2.510511      2.977709
  H      -4.027997     -1.513694      3.522648
  H      -2.391242     -1.393174      4.141300
  H      -2.000639      0.636266      2.678052
  H      -3.396920      0.846735      3.730105
  H      -3.875244      1.582002      1.359763
  H      -4.948045      0.280774      1.898850
  H      -2.471971     -0.033880      0.113073
  H      -4.151988     -0.231331     -0.380235
  H      -3.063292     -2.437665      0.008552
  H      -4.439371     -2.189156      1.095207
  H      -8.819276     -5.191902      4.770399
  H      -7.850945     -6.387760      3.919605
  H      -7.036126     -4.827058      6.429688
  H      -5.865518     -5.674475      5.427318
  H      -6.480287     -7.112919      7.277123
  H      -7.075120     -7.833241      5.772704
  H      -9.386729     -7.005630      6.273262
  H      -8.780726     -6.208724      7.753474
  H      -6.633471     -2.977362      5.088803
  H      -8.345855     -2.858825      4.662629
  H      -7.075872     -0.840341      3.896044
  H      -5.995838     -1.883762      2.956977
  H      -7.692825     -0.918024      1.445599
  H      -9.002252     -1.486156      2.494197
  H      -7.042448     -3.248931      0.926704
  H      -8.771827     -3.048632      0.596338
  H      -8.457597     -5.161955      1.851037
  H      -9.305403     -4.004278      2.860147
  H      -4.401948     -4.802619      6.975105
  H      -3.930911     -6.433380      7.459757
  H      -2.490229     -5.449661      9.297047
  H      -2.975304     -3.829473      8.782367
  H      -4.904055     -6.018272      9.752816
  H      -5.369003     -4.392567      9.237397
  H      -3.984638     -3.403867     11.095321
  H      -5.311838     -4.457651     11.673123
  H      -1.682934     -7.392351      6.621032
  H      -1.177228     -6.284178      7.872662
  H      -0.185358     -6.007499      4.995575
  H       0.687369     -6.949927      6.205384
  H       1.356317     -5.040424      7.415453
  H       1.211730     -4.320888      5.811728
  H      -0.062968     -2.805570      7.132200
  H      -0.646340     -4.064540      8.210911
  H      -2.437414     -3.160142      6.649070
  H      -1.485259     -3.728532      5.280155
  N      -4.450183     -3.139656      5.139945
  N      -4.562398     -2.296969      6.160072
  H      -5.417813     -2.399297      6.715586
  H      -4.362506     -1.310590      5.944989
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.618340141316
  N      -2.726939     -3.582173      2.494947
  C      -2.066070     -4.510690      1.568683
  C      -2.257284     -5.944904      2.032855
  N      -3.635321     -6.106341      2.529117
  C      -4.626789     -6.039224      1.446355
  C      -5.989477     -5.716825      2.014604
  N      -5.923058     -4.639079      3.008664
  Mo     -4.056326     -4.323024      3.837545
  N      -2.983948     -5.622754      5.035863
  C      -3.011961     -7.037035      4.693417
  C      -3.817005     -7.262327      3.421510
  H      -3.461399     -7.661474      5.492990
  H      -1.988181     -7.437459      4.545762
  H      -4.887713     -7.316703      3.657079
  H      -3.524462     -8.206602      2.922962
  H      -6.618562     -5.438183      1.152097
  H      -6.451531     -6.634154      2.432846
  H      -4.314405     -5.233077      0.770290
  H      -4.655500     -6.983093      0.869053
  H      -0.977448     -4.338432      1.508500
  H      -2.441924     -4.386691      0.533272
  H      -1.582433     -6.150424      2.872351
  H      -2.038276     -6.664617      1.222256
  C      -2.535707     -2.154647      2.111985
  C      -1.050029     -1.868583      1.777520
  C      -0.040560     -2.265418      2.853985
  C       1.401085     -2.082292      2.377667
  C       2.441441     -2.761740      3.246073
  Cl      2.334139     -4.571642      3.122881
  C      -2.995912     -1.229951      3.252874
  C      -3.009183      0.256387      2.885844
  C      -3.890970      0.513939      1.661380
  C      -3.460114     -0.361677      0.482915
  C      -3.414178     -1.843547      0.870314
  C      -7.288080     -4.324793      3.523105
  C      -7.794701     -5.444800      4.477040
  C      -6.931681     -5.700819      5.710803
  C      -7.247309     -7.003393      6.452166
  C      -8.639332     -7.002249      7.054496
  Cl     -8.959509     -8.518465      7.996913
  C      -7.334292     -2.971675      4.252320
  C      -7.013030     -1.786315      3.343412
  C      -7.958318     -1.718019      2.142424
  C      -8.002052     -3.059624      1.404963
  C      -8.327518     -4.196445      2.374624
  C      -2.411931     -5.318361      6.379371
  C      -3.573030     -5.391562      7.402021
  C      -3.309515     -4.895213      8.823035
  C      -4.560203     -5.000412      9.694451
  C      -4.394680     -4.472482     11.106003
  Cl     -3.210297     -5.454035     12.072319
  C      -1.308089     -6.331430      6.777757
  C       0.007296     -6.042193      6.057587
  C       0.629888     -4.735262      6.590821
  C      -0.454725     -3.795260      7.144405
  C      -1.750249     -3.905251      6.337688
  H      -0.791167     -2.380610      0.835547
  H      -0.939396     -0.796368      1.557423
  H      -0.201920     -3.313267      3.147309
  H      -0.198911     -1.668216      3.766763
  H       1.508330     -2.449886      1.343633
  H       1.655622     -1.007395      2.351212
  H       2.313754     -2.525994      4.310942
  H       3.463184     -2.510806      2.939304
  H      -4.017846     -1.525829      3.528339
  H      -2.379562     -1.411612      4.147300
  H      -1.987101      0.623360      2.689977
  H      -3.379262      0.834548      3.748046
  H      -3.865392      1.578958      1.381381
  H      -4.938771      0.277313      1.919093
  H      -2.469955     -0.034657      0.122644
  H      -4.152283     -0.228284     -0.364193
  H      -3.063340     -2.437122      0.010855
  H      -4.434630     -2.192409      1.105457
  H      -8.824138     -5.181521      4.772320
  H      -7.880227     -6.384491      3.902670
  H      -7.005138     -4.853776      6.414116
  H      -5.874849     -5.736245      5.399446
  H      -6.510913     -7.153684      7.257148
  H      -7.149997     -7.859196      5.763882
  H      -9.425939     -6.955142      6.292563
  H      -8.774712     -6.173511      7.761617
  H      -6.653931     -2.988958      5.104288
  H      -8.357108     -2.859563      4.654082
  H      -7.061668     -0.847683      3.918952
  H      -5.976853     -1.890751      2.985345
  H      -7.652779     -0.908865      1.459465
  H      -8.976087     -1.470206      2.493898
  H      -7.021492     -3.243959      0.933734
  H      -8.747005     -3.029845      0.594050
  H      -8.453597     -5.151944      1.845229
  H      -9.300618     -3.991556      2.852191
  H      -4.402426     -4.811241      6.972865
  H      -3.919239     -6.440815      7.449210
  H      -2.496277     -5.465024      9.298926
  H      -2.983754     -3.841938      8.796286
  H      -4.914127     -6.043846      9.732080
  H      -5.376730     -4.412032      9.235169
  H      -4.003712     -3.446844     11.113610
  H      -5.333619     -4.508631     11.670577
  H      -1.645235     -7.363135      6.614551
  H      -1.145542     -6.248142      7.864272
  H      -0.192860     -5.946201      4.976633
  H       0.712025     -6.879530      6.171376
  H       1.364579     -4.961255      7.380148
  H       1.184968     -4.239702      5.780530
  H      -0.098590     -2.752716      7.124346
  H      -0.647897     -4.026475      8.203814
  H      -2.471277     -3.146803      6.664570
  H      -1.521794     -3.686289      5.283048
  N      -4.462343     -3.156804      5.152600
  N      -4.574397     -2.287980      6.152889
  H      -5.407786     -2.402092      6.738217
  H      -4.411562     -1.303810      5.900680
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.618608052263
  N      -2.731671     -3.588031      2.499356
  C      -2.065192     -4.509197      1.570947
  C      -2.252659     -5.945183      2.032041
  N      -3.632196     -6.113116      2.526597
  C      -4.621805     -6.053573      1.442558
  C      -5.986507     -5.735309      2.008294
  N      -5.923266     -4.648241      2.991429
  Mo     -4.061471     -4.330335      3.837442
  N      -2.973692     -5.620969      5.030459
  C      -3.001572     -7.036332      4.690410
  C      -3.806912     -7.267986      3.419476
  H      -3.450210     -7.661555      5.490483
  H      -1.976702     -7.434922      4.543613
  H      -4.877105     -7.328804      3.656486
  H      -3.508787     -8.211220      2.921711
  H      -6.620330     -5.467597      1.145755
  H      -6.442676     -6.652074      2.434840
  H      -4.312479     -5.246411      0.766042
  H      -4.643716     -6.997945      0.865574
  H      -0.976836     -4.331376      1.514200
  H      -2.439532     -4.382897      0.535431
  H      -1.578090     -6.147414      2.872659
  H      -2.028980     -6.662722      1.220775
  C      -2.541946     -2.156705      2.134226
  C      -1.057594     -1.870020      1.796302
  C      -0.044106     -2.283295      2.862280
  C       1.394385     -2.095041      2.379499
  C       2.441614     -2.776954      3.237614
  Cl      2.337406     -4.586302      3.104165
  C      -2.992808     -1.244462      3.290119
  C      -3.003274      0.246015      2.939827
  C      -3.892871      0.518779      1.723894
  C      -3.471348     -0.342461      0.531535
  C      -3.425431     -1.829326      0.900264
  C      -7.291696     -4.330220      3.500297
  C      -7.800692     -5.438972      4.466609
  C      -6.939216     -5.680850      5.704043
  C      -7.271856     -6.962210      6.475116
  C      -8.661258     -6.926394      7.082565
  Cl     -8.999580     -8.414239      8.063128
  C      -7.342862     -2.969827      4.214644
  C      -7.010040     -1.794640      3.297023
  C      -7.947181     -1.737230      2.088695
  C      -7.992210     -3.087171      1.366172
  C      -8.326265     -4.212949      2.345751
  C      -2.400144     -5.313421      6.372786
  C      -3.557195     -5.396585      7.400404
  C      -3.291885     -4.899325      8.820471
  C      -4.538229     -5.013968      9.697160
  C      -4.370118     -4.487161     11.108884
  Cl     -3.175750     -5.463194     12.068455
  C      -1.288769     -6.319084      6.769924
  C       0.019164     -6.025137      6.038845
  C       0.637896     -4.713857      6.566077
  C      -0.449066     -3.778839      7.124435
  C      -1.748725     -3.897310      6.325422
  H      -0.804933     -2.372447      0.847512
  H      -0.945146     -0.795655      1.587803
  H      -0.206137     -3.336026      3.140521
  H      -0.195668     -1.699367      3.784480
  H       1.497489     -2.456727      1.342995
  H       1.646004     -1.019212      2.357148
  H       2.321329     -2.545572      4.303947
  H       3.460631     -2.522517      2.924432
  H      -4.014330     -1.540782      3.566484
  H      -2.372382     -1.441683      4.178081
  H      -1.981451      0.611949      2.741284
  H      -3.366013      0.816003      3.810558
  H      -3.867720      1.587082      1.456358
  H      -4.939184      0.280028      1.985988
  H      -2.482872     -0.012411      0.169346
  H      -4.168409     -0.197320     -0.309734
  H      -3.079308     -2.413466      0.032731
  H      -4.445141     -2.179717      1.135821
  H      -8.829693     -5.169937      4.758915
  H      -7.888514     -6.384547      3.902695
  H      -6.999529     -4.817735      6.388812
  H      -5.882774     -5.736852      5.394956
  H      -6.534428     -7.104950      7.280764
  H      -7.190045     -7.834950      5.806481
  H      -9.450191     -6.886233      6.322705
  H      -8.781385     -6.078566      7.769543
  H      -6.668214     -2.981446      5.072583
  H      -8.367910     -2.850604      4.607368
  H      -7.056973     -0.850645      3.864137
  H      -5.972156     -1.905646      2.947524
  H      -7.635559     -0.936764      1.398182
  H      -8.966435     -1.482168      2.431031
  H      -7.010382     -3.280499      0.901220
  H      -8.733443     -3.063581      0.551559
  H      -8.453149     -5.173602      1.825941
  H      -9.301039     -4.000008      2.816672
  H      -4.393713     -4.824753      6.974420
  H      -3.892745     -6.449280      7.448509
  H      -2.472720     -5.464168      9.292302
  H      -2.973134     -3.843716      8.793829
  H      -4.884725     -6.060009      9.734934
  H      -5.360728     -4.430885      9.241793
  H      -3.985301     -3.459173     11.116582
  H      -5.306389     -4.529632     11.677481
  H      -1.621562     -7.352609      6.612387
  H      -1.119289     -6.231337      7.855266
  H      -0.191065     -5.931259      4.959761
  H       0.729159     -6.858754      6.147528
  H       1.378191     -4.934896      7.351528
  H       1.185526     -4.217319      5.751221
  H      -0.098707     -2.734309      7.101695
  H      -0.635277     -4.009765      8.185133
  H      -2.473228     -3.142065      6.652375
  H      -1.527437     -3.678750      5.269112
  N      -4.515405     -3.194242      5.161552
  N      -4.642396     -2.319125      6.155254
  H      -5.451376     -2.463226      6.766456
  H      -4.529230     -1.331588      5.887434
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.618787474833
  N      -2.734618     -3.591974      2.495433
  C      -2.073688     -4.510209      1.562963
  C      -2.252660     -5.945291      2.028017
  N      -3.629450     -6.117905      2.527385
  C      -4.622464     -6.064323      1.446333
  C      -5.987435     -5.746897      2.014270
  N      -5.925186     -4.651998      2.989585
  Mo     -4.064459     -4.332639      3.839248
  N      -2.961507     -5.615538      5.024632
  C      -2.988421     -7.032382      4.690867
  C      -3.795229     -7.271183      3.422836
  H      -3.435103     -7.654813      5.494028
  H      -1.963410     -7.430992      4.543980
  H      -4.864592     -7.339438      3.662525
  H      -3.491496     -8.213667      2.926617
  H      -6.626536     -5.488823      1.152641
  H      -6.437883     -6.662612      2.449185
  H      -4.317449     -5.257234      0.767465
  H      -4.642262     -7.009554      0.870678
  H      -0.986160     -4.330465      1.496635
  H      -2.456588     -4.386057      0.530106
  H      -1.573710     -6.142206      2.866158
  H      -2.028919     -6.662788      1.216611
  C      -2.542448     -2.159664      2.138348
  C      -1.056592     -1.872359      1.805102
  C      -0.046126     -2.298844      2.868305
  C       1.393177     -2.103535      2.390843
  C       2.439362     -2.792671      3.244683
  Cl      2.336745     -4.600835      3.093861
  C      -2.992345     -1.255298      3.301256
  C      -3.001157      0.237672      2.961787
  C      -3.890554      0.520099      1.747993
  C      -3.468834     -0.331104      0.548780
  C      -3.423488     -1.821110      0.905159
  C      -7.296231     -4.332614      3.493764
  C      -7.809346     -5.436415      4.463726
  C      -6.946138     -5.683968      5.698402
  C      -7.302333     -6.949634      6.485446
  C      -8.683369     -6.872672      7.108066
  Cl     -9.047150     -8.339767      8.110683
  C      -7.355504     -2.967148      4.198194
  C      -7.013141     -1.798688      3.275611
  C      -7.939067     -1.749830      2.058278
  C      -7.980937     -3.105647      1.346812
  C      -8.324277     -4.223430      2.331834
  C      -2.394688     -5.305409      6.369315
  C      -3.550269     -5.404701      7.396736
  C      -3.284203     -4.915784      8.819319
  C      -4.528944     -5.035159      9.697604
  C      -4.355772     -4.521950     11.113791
  Cl     -3.162583     -5.510965     12.061539
  C      -1.271251     -6.299497      6.763196
  C       0.027556     -5.992703      6.020878
  C       0.636571     -4.674908      6.543740
  C      -0.455324     -3.752508      7.114099
  C      -1.760983     -3.881472      6.325974
  H      -0.803885     -2.367527      0.852695
  H      -0.940397     -0.796517      1.606150
  H      -0.208600     -3.355631      3.131555
  H      -0.200091     -1.728054      3.798125
  H       1.499670     -2.455687      1.351377
  H       1.642909     -1.027153      2.378714
  H       2.316617     -2.571897      4.312965
  H       3.458710     -2.533946      2.935942
  H      -4.015121     -1.553178      3.573523
  H      -2.373495     -1.461779      4.187655
  H      -1.978993      0.603611      2.765554
  H      -3.363073      0.802262      3.836376
  H      -3.865418      1.590512      1.488926
  H      -4.936577      0.279026      2.008312
  H      -2.479896      0.001739      0.190159
  H      -4.165330     -0.178286     -0.291636
  H      -3.075843     -2.398455      0.033899
  H      -4.443652     -2.173686      1.135542
  H      -8.835242     -5.159034      4.759428
  H      -7.906984     -6.381784      3.901342
  H      -6.983675     -4.812931      6.374636
  H      -5.892687     -5.764190      5.385958
  H      -6.559704     -7.102742      7.284457
  H      -7.249764     -7.830773      5.825072
  H      -9.479777     -6.821853      6.356715
  H      -8.774134     -6.013804      7.785772
  H      -6.693450     -2.971911      5.066889
  H      -8.385616     -2.845049      4.575813
  H      -7.063834     -0.850556      3.835897
  H      -5.972602     -1.912553      2.936601
  H      -7.620401     -0.956212      1.363043
  H      -8.960787     -1.489686      2.389532
  H      -6.996206     -3.305351      0.890858
  H      -8.716191     -3.086585      0.526571
  H      -8.450055     -5.187235      1.817674
  H      -9.301802     -4.005418      2.794899
  H      -4.390721     -4.835206      6.974610
  H      -3.878554     -6.459980      7.437813
  H      -2.464307     -5.483295      9.286443
  H      -2.965207     -3.859936      8.798769
  H      -4.878358     -6.080543      9.726722
  H      -5.350750     -4.445678      9.249467
  H      -3.967485     -3.495379     11.130291
  H      -5.290816     -4.566442     11.684237
  H      -1.594965     -7.336450      6.609115
  H      -1.095280     -6.208788      7.846976
  H      -0.194569     -5.899823      4.944368
  H       0.747373     -6.818824      6.121648
  H       1.386769     -4.888947      7.321643
  H       1.170995     -4.171249      5.724443
  H      -0.115693     -2.704381      7.092919
  H      -0.630145     -3.989195      8.175600
  H      -2.491689     -3.136489      6.663735
  H      -1.551652     -3.652351      5.269738
  N      -4.524717     -3.210246      5.170775
  N      -4.630800     -2.322797      6.157486
  H      -5.412395     -2.475547      6.801171
  H      -4.553440     -1.337634      5.870323
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.618980108278
  N      -2.738240     -3.586408      2.490681
  C      -2.082848     -4.503394      1.555776
  C      -2.248996     -5.938218      2.025560
  N      -3.623998     -6.123004      2.524397
  C      -4.619180     -6.079275      1.445882
  C      -5.984208     -5.765051      2.017121
  N      -5.918742     -4.664520      2.985899
  Mo     -4.064844     -4.336050      3.841054
  N      -2.960791     -5.613363      5.026481
  C      -2.978735     -7.030021      4.691461
  C      -3.779137     -7.275732      3.420951
  H      -3.427010     -7.654976      5.491628
  H      -1.951670     -7.424943      4.549819
  H      -4.848308     -7.357992      3.657491
  H      -3.462245     -8.215379      2.927145
  H      -6.630604     -5.514166      1.159182
  H      -6.428251     -6.680021      2.460110
  H      -4.321150     -5.271799      0.764107
  H      -4.633824     -7.025576      0.872065
  H      -0.996422     -4.321233      1.476716
  H      -2.475699     -4.384763      0.525652
  H      -1.568425     -6.124438      2.864734
  H      -2.016371     -6.654774      1.215441
  C      -2.548145     -2.154068      2.135512
  C      -1.060802     -1.861284      1.807091
  C      -0.054113     -2.294851      2.870935
  C       1.387369     -2.096541      2.401424
  C       2.427925     -2.795868      3.254494
  Cl      2.323259     -4.602285      3.083671
  C      -3.000361     -1.253330      3.301157
  C      -3.013468      0.240204      2.965262
  C      -3.903991      0.522534      1.752546
  C      -3.477397     -0.322187      0.550722
  C      -3.427732     -1.813252      0.901879
  C      -7.290680     -4.339416      3.488168
  C      -7.807914     -5.438238      4.461182
  C      -6.944819     -5.690651      5.694168
  C      -7.326872     -6.938850      6.497925
  C      -8.696415     -6.814883      7.138220
  Cl     -9.087769     -8.256770      8.166598
  C      -7.348286     -2.970155      4.186181
  C      -6.998991     -1.807579      3.258949
  C      -7.919701     -1.761999      2.037886
  C      -7.963507     -3.121518      1.334061
  C      -8.315593     -4.232955      2.322667
  C      -2.396207     -5.303107      6.373170
  C      -3.552066     -5.409555      7.398930
  C      -3.281984     -4.937423      8.826011
  C      -4.528560     -5.050029      9.702651
  C      -4.346512     -4.561249     11.126318
  Cl     -3.171489     -5.585875     12.059023
  C      -1.268326     -6.294337      6.763516
  C       0.023771     -5.984496      6.009877
  C       0.633229     -4.664753      6.527883
  C      -0.456021     -3.747740      7.111671
  C      -1.769595     -3.875841      6.336020
  H      -0.804614     -2.352221      0.853568
  H      -0.944168     -0.784516      1.613735
  H      -0.218177     -3.353970      3.123011
  H      -0.211822     -1.734067      3.806064
  H       1.499060     -2.441302      1.359988
  H       1.638595     -1.020555      2.398233
  H       2.298378     -2.587205      4.324470
  H       3.449482     -2.534944      2.954955
  H      -4.022985     -1.556064      3.570387
  H      -2.381382     -1.463130      4.186081
  H      -1.992476      0.608977      2.768766
  H      -3.376435      0.802620      3.840832
  H      -3.884265      1.593966      1.497166
  H      -4.948483      0.275093      2.012438
  H      -2.488348      0.015131      0.196206
  H      -4.172363     -0.167683     -0.290620
  H      -3.077263     -2.387625      0.029895
  H      -4.447186     -2.169990      1.129631
  H      -8.830657     -5.152408      4.759945
  H      -7.915441     -6.382980      3.899749
  H      -6.961254     -4.812398      6.361720
  H      -5.893651     -5.795308      5.382420
  H      -6.578455     -7.104405      7.288983
  H      -7.307827     -7.827790      5.846459
  H      -9.501628     -6.751246      6.397320
  H      -8.751929     -5.944221      7.804614
  H      -6.691819     -2.974135      5.060889
  H      -8.380020     -2.842366      4.557017
  H      -7.045765     -0.856630      3.814981
  H      -5.958337     -1.926568      2.923463
  H      -7.595729     -0.974255      1.338426
  H      -8.941980     -1.495716      2.362819
  H      -6.977726     -3.329297      0.884129
  H      -8.694996     -3.102972      0.510313
  H      -8.444735     -5.198284      1.812291
  H      -9.293752     -4.008478      2.781517
  H      -4.389985     -4.832304      6.981187
  H      -3.883552     -6.464050      7.428380
  H      -2.469738     -5.519821      9.287915
  H      -2.949489     -3.885462      8.816729
  H      -4.894154     -6.090272      9.716466
  H      -5.340816     -4.441307      9.263195
  H      -3.939848     -3.542196     11.158506
  H      -5.282159     -4.597279     11.696346
  H      -1.591529     -7.332070      6.612984
  H      -1.084287     -6.202373      7.845348
  H      -0.209809     -5.890137      4.936277
  H       0.746863     -6.808706      6.101714
  H       1.393065     -4.876535      7.296972
  H       1.156085     -4.157572      5.703422
  H      -0.118840     -2.698727      7.094508
  H      -0.620834     -3.991050      8.173445
  H      -2.499502     -3.136733      6.688772
  H      -1.573938     -3.632736      5.280405
  N      -4.525133     -3.216295      5.175680
  N      -4.609936     -2.310001      6.147393
  H      -5.390542     -2.434961      6.799015
  H      -4.510958     -1.332018      5.844969
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.619182318555
  N      -2.742948     -3.580231      2.490210
  C      -2.091901     -4.494193      1.550112
  C      -2.246019     -5.928192      2.022934
  N      -3.618500     -6.122264      2.523070
  C      -4.616885     -6.085518      1.447601
  C      -5.980352     -5.773927      2.023661
  N      -5.913978     -4.668399      2.985879
  Mo     -4.062792     -4.334058      3.844229
  N      -2.961457     -5.608307      5.030678
  C      -2.966889     -7.024496      4.690721
  C      -3.764572     -7.275600      3.419476
  H      -3.412099     -7.653785      5.488664
  H      -1.937289     -7.412049      4.550186
  H      -4.833177     -7.369392      3.653956
  H      -3.437382     -8.212671      2.927384
  H      -6.631617     -5.530355      1.167993
  H      -6.418088     -6.688284      2.474181
  H      -4.325801     -5.278792      0.761938
  H      -4.628109     -7.033569      0.877101
  H      -1.007418     -4.308426      1.458051
  H      -2.496655     -4.378052      0.524118
  H      -1.562975     -6.105784      2.861909
  H      -2.007837     -6.644352      1.214016
  C      -2.549488     -2.148037      2.131585
  C      -1.060365     -1.856427      1.806992
  C      -0.056359     -2.289523      2.873801
  C       1.387035     -2.094647      2.408146
  C       2.421703     -2.799944      3.264065
  Cl      2.309875     -4.605510      3.088155
  C      -3.006700     -1.241877      3.291102
  C      -3.021879      0.249611      2.947545
  C      -3.907975      0.524135      1.730196
  C      -3.472534     -0.324478      0.534569
  C      -3.422677     -1.813856      0.891916
  C      -7.286195     -4.343370      3.490431
  C      -7.805077     -5.448025      4.454784
  C      -6.944955     -5.718772      5.685255
  C      -7.352567     -6.960347      6.487498
  C      -8.711179     -6.801838      7.143113
  Cl     -9.128377     -8.234444      8.173683
  C      -7.343891     -2.976113      4.194410
  C      -7.000110     -1.809012      3.270842
  C      -7.922362     -1.759068      2.052167
  C      -7.962920     -3.115162      1.342610
  C      -8.312741     -4.231630      2.326283
  C      -2.396660     -5.301384      6.379180
  C      -3.554472     -5.408528      7.402223
  C      -3.281581     -4.944948      8.831249
  C      -4.530040     -5.046383      9.706474
  C      -4.339865     -4.572835     11.134308
  Cl     -3.182448     -5.625285     12.057943
  C      -1.269231     -6.294166      6.768892
  C       0.022102     -5.986623      6.012003
  C       0.634116     -4.666784      6.526531
  C      -0.451512     -3.748426      7.114151
  C      -1.769457     -3.873850      6.345600
  H      -0.801492     -2.349567      0.855274
  H      -0.942614     -0.780302      1.611621
  H      -0.222475     -3.347726      3.125878
  H      -0.215984     -1.729281      3.809022
  H       1.500606     -2.440219      1.367129
  H       1.641934     -1.019779      2.405311
  H       2.286842     -2.596048      4.334630
  H       3.445629     -2.541199      2.971046
  H      -4.029925     -1.545373      3.557145
  H      -2.390452     -1.446598      4.179128
  H      -2.000890      0.619344      2.752662
  H      -3.389143      0.816448      3.818516
  H      -3.891061      1.594498      1.470472
  H      -4.952400      0.274190      1.987066
  H      -2.481519      0.012975      0.185588
  H      -4.162213     -0.173994     -0.311665
  H      -3.065834     -2.392118      0.024873
  H      -4.442944     -2.171803      1.114203
  H      -8.826149     -5.160375      4.757569
  H      -7.918367     -6.387084      3.884866
  H      -6.944386     -4.842133      6.355117
  H      -5.895895     -5.843088      5.374319
  H      -6.601044     -7.149106      7.270227
  H      -7.363689     -7.846348      5.831876
  H      -9.523078     -6.715363      6.411884
  H      -8.734980     -5.931118      7.811399
  H      -6.689978     -2.981891      5.070603
  H      -8.376860     -2.852339      4.564312
  H      -7.046301     -0.860127      3.830404
  H      -5.960319     -1.924960      2.931388
  H      -7.600748     -0.968544      1.354807
  H      -8.944845     -1.495871      2.378623
  H      -6.976659     -3.319825      0.892561
  H      -8.694414     -3.093320      0.518937
  H      -8.443869     -5.193730      1.810659
  H      -9.290331     -4.009828      2.787648
  H      -4.388973     -4.825133      6.985859
  H      -3.890426     -6.461664      7.425145
  H      -2.477079     -5.538554      9.292095
  H      -2.936665     -3.896988      8.826308
  H      -4.910928     -6.081169      9.711806
  H      -5.333183     -4.422033      9.272497
  H      -3.916042     -3.561139     11.175569
  H      -5.276010     -4.597893     11.704080
  H      -1.594764     -7.331820      6.621482
  H      -1.082915     -6.200365      7.849678
  H      -0.214318     -5.892663      4.939068
  H       0.745110     -6.810963      6.101863
  H       1.396798     -4.877985      7.292975
  H       1.154300     -4.160198      5.700216
  H      -0.112442     -2.700105      7.098067
  H      -0.612581     -3.993333      8.176304
  H      -2.496018     -3.136045      6.708300
  H      -1.581456     -3.623223      5.290207
  N      -4.525614     -3.215779      5.180577
  N      -4.587174     -2.287458      6.133104
  H      -5.359071     -2.392313      6.798684
  H      -4.481826     -1.316327      5.811851
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.619439564943
  N      -2.750690     -3.575794      2.491550
  C      -2.099838     -4.482793      1.543221
  C      -2.239545     -5.918925      2.013009
  N      -3.609240     -6.126936      2.513601
  C      -4.610667     -6.094953      1.440380
  C      -5.972968     -5.789979      2.021263
  N      -5.908354     -4.685004      2.983349
  Mo     -4.061032     -4.342921      3.843121
  N      -2.966620     -5.615734      5.030836
  C      -2.952741     -7.030148      4.680912
  C      -3.745447     -7.284352      3.406674
  H      -3.392102     -7.667527      5.475195
  H      -1.918683     -7.404036      4.540714
  H      -4.813363     -7.391176      3.637366
  H      -3.406782     -8.216825      2.913872
  H      -6.626577     -5.549058      1.166965
  H      -6.405159     -6.705902      2.473383
  H      -4.326810     -5.287392      0.752986
  H      -4.617985     -7.043664      0.871181
  H      -1.017919     -4.289711      1.441665
  H      -2.514438     -4.366270      0.521301
  H      -1.554255     -6.090707      2.851594
  H      -1.994179     -6.631675      1.203263
  C      -2.556691     -2.140995      2.141035
  C      -1.068244     -1.844448      1.818807
  C      -0.062628     -2.285024      2.881415
  C       1.381086     -2.086967      2.417688
  C       2.413365     -2.803510      3.267504
  Cl      2.297394     -4.606872      3.072333
  C      -3.018564     -1.244257      3.304639
  C      -3.038949      0.249003      2.971913
  C      -3.923525      0.528350      1.754701
  C      -3.482026     -0.311062      0.554644
  C      -3.428839     -1.802151      0.902407
  C      -7.279607     -4.352539      3.485822
  C      -7.801363     -5.449169      4.456216
  C      -6.940359     -5.720989      5.685514
  C      -7.367643     -6.945678      6.503579
  C      -8.713360     -6.748493      7.174989
  Cl     -9.150224     -8.160930      8.224253
  C      -7.331619     -2.979271      4.179775
  C      -6.989836     -1.819824      3.245088
  C      -7.916063     -1.776299      2.029944
  C      -7.959368     -3.137081      1.329774
  C      -8.308507     -4.245408      2.323198
  C      -2.397775     -5.310120      6.379129
  C      -3.556873     -5.411499      7.400712
  C      -3.281738     -4.950810      8.830112
  C      -4.532862     -5.040116      9.702828
  C      -4.338633     -4.573223     11.132400
  Cl     -3.196698     -5.643753     12.054326
  C      -1.271519     -6.303536      6.769688
  C       0.020444     -6.000355      6.011633
  C       0.635218     -4.679862      6.520135
  C      -0.447129     -3.757888      7.106655
  C      -1.767857     -3.882990      6.343680
  H      -0.808309     -2.328063      0.862436
  H      -0.953601     -0.766472      1.632631
  H      -0.227718     -3.344829      3.125610
  H      -0.222574     -1.732714      3.821510
  H       1.493935     -2.423182      1.373504
  H       1.637938     -1.012783      2.424805
  H       2.276043     -2.613301      4.340566
  H       3.438413     -2.543121      2.980344
  H      -4.041297     -1.552960      3.565692
  H      -2.402572     -1.451881      4.192847
  H      -2.018898      0.623961      2.781543
  H      -3.409771      0.808697      3.846040
  H      -3.910513      1.600439      1.502448
  H      -4.967739      0.272579      2.008208
  H      -2.491052      0.031694      0.210993
  H      -4.169607     -0.157072     -0.292516
  H      -3.068237     -2.374129      0.032594
  H      -4.448699     -2.164575      1.119583
  H      -8.819696     -5.154126      4.760939
  H      -7.922381     -6.390575      3.891708
  H      -6.921810     -4.837070      6.345501
  H      -5.895053     -5.868055      5.371708
  H      -6.611147     -7.145695      7.278615
  H      -7.408249     -7.836348      5.855358
  H      -9.533026     -6.649127      6.454124
  H      -8.706681     -5.871399      7.835331
  H      -6.678242     -2.978230      5.055232
  H      -8.364876     -2.852155      4.549333
  H      -7.032051     -0.866017      3.796337
  H      -5.951322     -1.940786      2.900362
  H      -7.594897     -0.991483      1.325987
  H      -8.937220     -1.509345      2.356849
  H      -6.973798     -3.346372      0.880301
  H      -8.692119     -3.119883      0.507241
  H      -8.444534     -5.210472      1.814638
  H      -9.284053     -4.017895      2.785869
  H      -4.386871     -4.821625      6.983886
  H      -3.899544     -6.462501      7.422009
  H      -2.484414     -5.552567      9.292779
  H      -2.926048     -3.906631      8.825572
  H      -4.925470     -6.070500      9.704845
  H      -5.328342     -4.405459      9.269780
  H      -3.901515     -3.567376     11.177522
  H      -5.275957     -4.587666     11.700581
  H      -1.598940     -7.341462      6.628031
  H      -1.084592     -6.204582      7.849827
  H      -0.215455     -5.909939      4.938069
  H       0.742614     -6.824982      6.104303
  H       1.399146     -4.888538      7.286055
  H       1.154821     -4.176766      5.691297
  H      -0.106037     -2.710423      7.087068
  H      -0.606103     -3.999764      8.169977
  H      -2.490431     -3.144395      6.712929
  H      -1.585652     -3.630335      5.287431
  N      -4.527203     -3.221971      5.177922
  N      -4.572597     -2.270369      6.107815
  H      -5.349775     -2.344834      6.771087
  H      -4.440481     -1.308322      5.769612
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.619725213309
  N      -2.757372     -3.571229      2.489358
  C      -2.106651     -4.476542      1.535233
  C      -2.240088     -5.914311      2.002735
  N      -3.607161     -6.127802      2.506747
  C      -4.613643     -6.096814      1.437119
  C      -5.973232     -5.793792      2.023744
  N      -5.909383     -4.688814      2.984221
  Mo     -4.059021     -4.344085      3.837634
  N      -2.974522     -5.618092      5.030088
  C      -2.947344     -7.031222      4.673868
  C      -3.739412     -7.286841      3.398899
  H      -3.380237     -7.672895      5.468187
  H      -1.910178     -7.394774      4.531166
  H      -4.807059     -7.396450      3.628592
  H      -3.398400     -8.218455      2.906121
  H      -6.628481     -5.555920      1.169146
  H      -6.401826     -6.710214      2.478452
  H      -4.333399     -5.291580      0.745964
  H      -4.623707     -7.047879      0.871515
  H      -1.026396     -4.278809      1.428523
  H      -2.527637     -4.359434      0.516456
  H      -1.552168     -6.084844      2.840000
  H      -1.993530     -6.626725      1.193009
  C      -2.556403     -2.135360      2.140002
  C      -1.067392     -1.842296      1.824300
  C      -0.064588     -2.289999      2.886527
  C       1.380609     -2.092137      2.427244
  C       2.409182     -2.817036      3.273998
  Cl      2.289189     -4.618836      3.066786
  C      -3.023897     -1.240699      3.300412
  C      -3.039405      0.253605      2.971890
  C      -3.915301      0.538382      1.749448
  C      -3.468481     -0.301117      0.551145
  C      -3.421254     -1.792826      0.896993
  C      -7.277580     -4.359785      3.490553
  C      -7.795652     -5.460211      4.457442
  C      -6.927312     -5.740638      5.680044
  C      -7.362929     -6.959261      6.502339
  C      -8.696088     -6.741651      7.192034
  Cl     -9.142294     -8.150566      8.242081
  C      -7.328842     -2.989118      4.189889
  C      -6.995890     -1.825940      3.257203
  C      -7.928979     -1.779415      2.047314
  C      -7.970070     -3.137369      1.340456
  C      -8.310377     -4.250546      2.332085
  C      -2.401259     -5.313560      6.377596
  C      -3.560854     -5.411703      7.398353
  C      -3.287743     -4.949676      8.828121
  C      -4.541450     -5.036667      9.697350
  C      -4.351686     -4.566796     11.126626
  Cl     -3.213665     -5.636030     12.054874
  C      -1.276211     -6.306150      6.768850
  C       0.020278     -6.002806      6.019399
  C       0.633552     -4.683479      6.530773
  C      -0.450899     -3.759663      7.109566
  C      -1.768680     -3.886262      6.342585
  H      -0.805644     -2.318624      0.864750
  H      -0.951951     -0.763036      1.645540
  H      -0.231065     -3.350591      3.127075
  H      -0.226326     -1.740554      3.828283
  H       1.493477     -2.421013      1.380731
  H       1.640556     -1.018764      2.442781
  H       2.269524     -2.635243      4.348122
  H       3.435689     -2.557149      2.991902
  H      -4.048624     -1.548145      3.552901
  H      -2.413610     -1.448091      4.193436
  H      -2.017193      0.627215      2.789647
  H      -3.414576      0.811526      3.845384
  H      -3.897580      1.610903      1.499537
  H      -4.962198      0.285602      1.995475
  H      -2.474864      0.039759      0.213722
  H      -4.150646     -0.144447     -0.299905
  H      -3.056272     -2.363108      0.027933
  H      -4.443331     -2.153384      1.106249
  H      -8.811935     -5.165981      4.769673
  H      -7.920277     -6.399668      3.890110
  H      -6.891797     -4.855505      6.337512
  H      -5.887442     -5.902540      5.354850
  H      -6.599531     -7.173375      7.266590
  H      -7.427345     -7.847582      5.852548
  H      -9.523826     -6.626138      6.482912
  H      -8.666395     -5.867452      7.855558
  H      -6.671258     -2.986357      5.061110
  H      -8.361627     -2.867990      4.564036
  H      -7.039318     -0.873631      3.810670
  H      -5.958825     -1.943724      2.905463
  H      -7.612893     -0.989782      1.346311
  H      -8.949462     -1.517825      2.380134
  H      -6.984511     -3.339568      0.887511
  H      -8.705386     -3.120532      0.520405
  H      -8.443732     -5.214676      1.820461
  H      -9.284930     -4.029140      2.799427
  H      -4.388220     -4.819144      6.980477
  H      -3.906550     -6.461924      7.420342
  H      -2.492248     -5.551380      9.294420
  H      -2.931085     -3.906020      8.821739
  H      -4.934190     -6.066912      9.700604
  H      -5.335994     -4.402940      9.261023
  H      -3.913896     -3.561211     11.170880
  H      -5.291072     -4.579538     11.691460
  H      -1.601828     -7.344655      6.627425
  H      -1.095208     -6.204988      7.850370
  H      -0.206571     -5.913319      4.943482
  H       0.741583     -6.827530      6.118482
  H       1.392624     -4.891701      7.301760
  H       1.159454     -4.181863      5.704915
  H      -0.109514     -2.712364      7.087076
  H      -0.614237     -3.997777      8.173159
  H      -2.490311     -3.147152      6.711788
  H      -1.584399     -3.635548      5.286165
  N      -4.528912     -3.214389      5.168745
  N      -4.561132     -2.233221      6.068431
  H      -5.343177     -2.275068      6.727743
  H      -4.407421     -1.282610      5.706221
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.619978146485
  N      -2.760228     -3.569569      2.491405
  C      -2.108319     -4.470294      1.531971
  C      -2.235114     -5.910112      1.994239
  N      -3.600386     -6.130037      2.499879
  C      -4.610587     -6.098483      1.433295
  C      -5.969965     -5.799271      2.023912
  N      -5.908901     -4.695496      2.985987
  Mo     -4.056647     -4.350901      3.835371
  N      -2.975550     -5.625574      5.026741
  C      -2.937260     -7.036937      4.664249
  C      -3.727757     -7.292288      3.388558
  H      -3.364587     -7.684200      5.457061
  H      -1.896954     -7.391019      4.519311
  H      -4.795065     -7.405923      3.618192
  H      -3.383949     -8.221322      2.892804
  H      -6.626878     -5.562729      1.169865
  H      -6.395665     -6.717568      2.477880
  H      -4.332596     -5.292658      0.742019
  H      -4.622222     -7.049286      0.866896
  H      -1.029480     -4.266110      1.423825
  H      -2.533093     -4.351312      0.515365
  H      -1.545040     -6.081205      2.829910
  H      -1.986432     -6.619397      1.182367
  C      -2.558949     -2.132576      2.145059
  C      -1.069951     -1.838674      1.833670
  C      -0.068756     -2.292758      2.894184
  C       1.376613     -2.088940      2.438192
  C       2.406210     -2.817805      3.279714
  Cl      2.290875     -4.618490      3.059364
  C      -3.030514     -1.241690      3.305590
  C      -3.047556      0.254085      2.981715
  C      -3.921415      0.541133      1.758130
  C      -3.471599     -0.295415      0.558827
  C      -3.422403     -1.788165      0.901148
  C      -7.277355     -4.367392      3.491972
  C      -7.796197     -5.468103      4.458703
  C      -6.921875     -5.751840      5.676910
  C      -7.366791     -6.958850      6.511038
  C      -8.687876     -6.716093      7.215444
  Cl     -9.145838     -8.113823      8.275801
  C      -7.330319     -2.998685      4.194103
  C      -6.994191     -1.834078      3.264828
  C      -7.925903     -1.784234      2.053250
  C      -7.967751     -3.141104      1.343384
  C      -8.309432     -4.255457      2.333100
  C      -2.400957     -5.319555      6.373511
  C      -3.562204     -5.411175      7.392943
  C      -3.291672     -4.947918      8.823222
  C      -4.549077     -5.029457      9.687701
  C      -4.365038     -4.555078     11.116249
  Cl     -3.233157     -5.623072     12.053500
  C      -1.278659     -6.312878      6.767618
  C       0.019952     -6.014158      6.020908
  C       0.635331     -4.695480      6.530946
  C      -0.448740     -3.767184      7.104151
  C      -1.765470     -3.893572      6.335105
  H      -0.806946     -2.307223      0.870689
  H      -0.955005     -0.757912      1.663137
  H      -0.233296     -3.355519      3.127733
  H      -0.233242     -1.749301      3.838914
  H       1.490350     -2.408712      1.388977
  H       1.634914     -1.015211      2.463067
  H       2.266267     -2.643598      4.354842
  H       3.432330     -2.553942      2.999706
  H      -4.055676     -1.551933      3.552255
  H      -2.422258     -1.449109      4.199955
  H      -2.025505      0.629739      2.803272
  H      -3.425377      0.808540      3.856313
  H      -3.904118      1.614267      1.510757
  H      -4.968672      0.286988      2.001106
  H      -2.478328      0.047983      0.223029
  H      -4.153069     -0.138361     -0.292781
  H      -3.055062     -2.354612      0.030748
  H      -4.444257     -2.151046      1.107688
  H      -8.810192     -5.171068      4.775673
  H      -7.925635     -6.406920      3.891457
  H      -6.867695     -4.862057      6.326238
  H      -5.887598     -5.930486      5.342903
  H      -6.597806     -7.181674      7.267135
  H      -7.454108     -7.849397      5.866998
  H      -9.521760     -6.589028      6.515590
  H      -8.636339     -5.840376      7.875606
  H      -6.672502     -2.997205      5.065766
  H      -8.363434     -2.878476      4.566880
  H      -7.038119     -0.882837      3.820140
  H      -5.957050     -1.952509      2.914539
  H      -7.607804     -0.992725      1.355210
  H      -8.946597     -1.522772      2.385655
  H      -6.981506     -3.342379      0.891361
  H      -8.701955     -3.123376      0.522449
  H      -8.441560     -5.219205      1.820466
  H      -9.284380     -4.034695      2.800033
  H      -4.385431     -4.814344      6.972797
  H      -3.913192     -6.459699      7.416074
  H      -2.499737     -5.551215      9.293676
  H      -2.931744     -3.905337      8.815903
  H      -4.943724     -6.058959      9.692806
  H      -5.340764     -4.395942      9.245863
  H      -3.925585     -3.550149     11.158858
  H      -5.307094     -4.564288     11.676697
  H      -1.604844     -7.351426      6.628613
  H      -1.100085     -6.208582      7.849531
  H      -0.202395     -5.926938      4.943896
  H       0.738513     -6.840831      6.124780
  H       1.391870     -4.903571      7.304438
  H       1.164931     -4.197763      5.705027
  H      -0.105611     -2.720467      7.076919
  H      -0.614451     -3.999869      8.168468
  H      -2.486263     -3.151954      6.700936
  H      -1.579219     -3.647474      5.278074
  N      -4.528371     -3.218721      5.166890
  N      -4.551915     -2.207956      6.034180
  H      -5.333738     -2.220553      6.694473
  H      -4.385470     -1.270638      5.643114
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620189468713
  N      -2.759779     -3.570476      2.489109
  C      -2.106966     -4.470222      1.528150
  C      -2.234694     -5.911562      1.985103
  N      -3.599225     -6.131176      2.492576
  C      -4.612817     -6.094862      1.429288
  C      -5.971804     -5.796197      2.023091
  N      -5.911212     -4.695943      2.990008
  Mo     -4.053859     -4.355821      3.830764
  N      -2.977318     -5.633305      5.021401
  C      -2.934335     -7.042962      4.654314
  C      -3.725382     -7.295416      3.378868
  H      -3.358332     -7.694647      5.445322
  H      -1.892321     -7.392346      4.507039
  H      -4.792604     -7.407415      3.610899
  H      -3.384393     -8.223492      2.879347
  H      -6.630103     -5.556937      1.170448
  H      -6.397809     -6.716421      2.473200
  H      -4.333539     -5.288129      0.739499
  H      -4.630089     -7.044058      0.859860
  H      -1.028218     -4.263009      1.424266
  H      -2.530316     -4.348643      0.511583
  H      -1.543301     -6.087771      2.818756
  H      -1.987674     -6.618161      1.170311
  C      -2.558677     -2.133774      2.141837
  C      -1.068401     -1.838389      1.839315
  C      -0.073138     -2.296045      2.903230
  C       1.373623     -2.083780      2.455801
  C       2.403569     -2.812910      3.295866
  Cl      2.298333     -4.612806      3.063577
  C      -3.038190     -1.243955      3.299328
  C      -3.054147      0.252778      2.977040
  C      -3.921768      0.540276      1.749081
  C      -3.466809     -0.296592      0.551997
  C      -3.417836     -1.789724      0.894530
  C      -7.279881     -4.373225      3.497473
  C      -7.797006     -5.479628      4.460323
  C      -6.911850     -5.768846      5.670161
  C      -7.360693     -6.965415      6.516568
  C      -8.668132     -6.700743      7.238467
  Cl     -9.133900     -8.089227      8.308495
  C      -7.335345     -3.010732      4.209784
  C      -6.994321     -1.839719      3.290786
  C      -7.923471     -1.780954      2.076447
  C      -7.966079     -3.133176      1.357137
  C      -8.310385     -4.254117      2.338015
  C      -2.402194     -5.323705      6.367206
  C      -3.563919     -5.410705      7.386411
  C      -3.296061     -4.947127      8.817423
  C      -4.556245     -5.029722      9.677785
  C      -4.381235     -4.547007     11.104537
  Cl     -3.247654     -5.603659     12.052809
  C      -1.282210     -6.317423      6.764657
  C       0.020230     -6.019065      6.025027
  C       0.633770     -4.701192      6.540173
  C      -0.454126     -3.771196      7.104898
  C      -1.765521     -3.898737      6.326235
  H      -0.800225     -2.301359      0.875142
  H      -0.953296     -0.756438      1.675254
  H      -0.235101     -3.361059      3.129652
  H      -0.245102     -1.757833      3.849488
  H       1.493075     -2.394446      1.404544
  H       1.627526     -1.009051      2.490599
  H       2.260952     -2.643533      4.371193
  H       3.429250     -2.543517      3.019177
  H      -4.065348     -1.556410      3.534570
  H      -2.436540     -1.451340      4.197800
  H      -2.031354      0.628918      2.805178
  H      -3.437197      0.805468      3.850547
  H      -3.902260      1.613376      1.501471
  H      -4.970471      0.286985      1.986268
  H      -2.472623      0.047329      0.219214
  H      -4.145432     -0.140804     -0.302224
  H      -3.047682     -2.354454      0.024513
  H      -4.440022     -2.153112      1.098746
  H      -8.807934     -5.181458      4.785638
  H      -7.931725     -6.415341      3.889371
  H      -6.835372     -4.875494      6.311534
  H      -5.884941     -5.962926      5.322458
  H      -6.584043     -7.195484      7.262696
  H      -7.470444     -7.858312      5.879355
  H      -9.509085     -6.562550      6.549255
  H      -8.595618     -5.824624      7.896053
  H      -6.674642     -3.017631      5.080470
  H      -8.367424     -2.892076      4.583935
  H      -7.038632     -0.892847      3.853583
  H      -5.956759     -1.957377      2.943477
  H      -7.603303     -0.983887      1.385719
  H      -8.944561     -1.521388      2.409597
  H      -6.979260     -3.331699      0.904963
  H      -8.698807     -3.110269      0.534991
  H      -8.439246     -5.215171      1.819419
  H      -9.286564     -4.037003      2.804238
  H      -4.383926     -4.810091      6.965338
  H      -3.918763     -6.457936      7.410386
  H      -2.504412     -5.549222      9.290144
  H      -2.937592     -3.903873      8.810682
  H      -4.946432     -6.060972      9.686380
  H      -5.348873     -4.402141      9.229081
  H      -3.947409     -3.539482     11.143473
  H      -5.325748     -4.558489     11.660779
  H      -1.606792     -7.355965      6.622523
  H      -1.108655     -6.214703      7.847757
  H      -0.194393     -5.931148      4.946633
  H       0.736442     -6.847375      6.133469
  H       1.384293     -4.910785      7.318992
  H       1.169896     -4.204650      5.717748
  H      -0.111102     -2.724352      7.075419
  H      -0.626693     -3.999823      8.168775
  H      -2.489378     -3.154746      6.680991
  H      -1.570477     -3.659459      5.269419
  N      -4.522388     -3.218021      5.163276
  N      -4.541754     -2.177071      5.994829
  H      -5.321617     -2.161160      6.656896
  H      -4.368907     -1.255505      5.570106
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620258363889
  N      -2.759765     -3.571362      2.487136
  C      -2.107088     -4.468551      1.525095
  C      -2.232799     -5.909784      1.979641
  N      -3.596736     -6.130833      2.486884
  C      -4.611778     -6.092969      1.425785
  C      -5.970775     -5.797299      2.022562
  N      -5.911038     -4.698668      2.992100
  Mo     -4.053414     -4.358772      3.830960
  N      -2.976114     -5.635501      5.018235
  C      -2.929016     -7.044122      4.647393
  C      -3.719601     -7.296596      3.371400
  H      -3.351773     -7.699496      5.435800
  H      -1.886076     -7.390761      4.500247
  H      -4.786391     -7.412661      3.603849
  H      -3.375952     -8.222854      2.870310
  H      -6.631827     -5.557647      1.172481
  H      -6.394337     -6.719273      2.471418
  H      -4.334483     -5.283605      0.738092
  H      -4.629367     -7.039874      0.852675
  H      -1.028731     -4.259633      1.421178
  H      -2.531067     -4.345911      0.508814
  H      -1.540582     -6.087198      2.812207
  H      -1.985528     -6.613764      1.162609
  C      -2.558873     -2.135119      2.138692
  C      -1.067200     -1.837556      1.841579
  C      -0.075895     -2.295370      2.909166
  C       1.372228     -2.075517      2.469520
  C       2.401181     -2.803229      3.312291
  Cl      2.302329     -4.602857      3.075615
  C      -3.043346     -1.244299      3.293502
  C      -3.057882      0.252054      2.970091
  C      -3.920128      0.538646      1.738338
  C      -3.461030     -0.299783      0.544125
  C      -3.413998     -1.792564      0.888472
  C      -7.280566     -4.379475      3.500828
  C      -7.797360     -5.489873      4.459641
  C      -6.907067     -5.788246      5.663139
  C      -7.372462     -6.967190      6.525189
  C      -8.662104     -6.664403      7.264048
  Cl     -9.146544     -8.032117      8.352357
  C      -7.336389     -3.019807      4.219046
  C      -6.993595     -1.845143      3.305136
  C      -7.920742     -1.781616      2.089625
  C      -7.963516     -3.130973      1.365809
  C      -8.310406     -4.255759      2.341044
  C      -2.402403     -5.325630      6.365044
  C      -3.564679     -5.415296      7.383090
  C      -3.297271     -4.956730      8.815533
  C      -4.558263     -5.042057      9.674458
  C      -4.385131     -4.561777     11.102181
  Cl     -3.251006     -5.618764     12.049490
  C      -1.281301     -6.319003      6.762351
  C       0.021328     -6.016797      6.023720
  C       0.631747     -4.698661      6.542643
  C      -0.458575     -3.771260      7.107105
  C      -1.768267     -3.899999      6.325444
  H      -0.794862     -2.299992      0.878356
  H      -0.951840     -0.755481      1.678708
  H      -0.234812     -3.361955      3.129681
  H      -0.255024     -1.762470      3.857029
  H       1.498402     -2.382510      1.417993
  H       1.621314     -0.999873      2.508782
  H       2.253899     -2.636089      4.387446
  H       3.426998     -2.530031      3.039847
  H      -4.072452     -1.557437      3.520143
  H      -2.447002     -1.453215      4.194899
  H      -2.034235      0.627474      2.802328
  H      -3.444512      0.805524      3.841582
  H      -3.898425      1.611359      1.489269
  H      -4.969982      0.286750      1.971523
  H      -2.465195      0.042944      0.214928
  H      -4.136176     -0.144690     -0.312922
  H      -3.041947     -2.358538      0.020149
  H      -4.436868     -2.155202      1.091101
  H      -8.804825     -5.187802      4.791917
  H      -7.940075     -6.421637      3.884407
  H      -6.804535     -4.891304      6.295552
  H      -5.887561     -6.005685      5.308143
  H      -6.590812     -7.209604      7.262219
  H      -7.513044     -7.862787      5.897993
  H      -9.509386     -6.510515      6.585977
  H      -8.557902     -5.785231      7.913227
  H      -6.676280     -3.032804      5.090707
  H      -8.368381     -2.901250      4.592918
  H      -7.036830     -0.900590      3.871938
  H      -5.955742     -1.962648      2.959022
  H      -7.599763     -0.982588      1.401621
  H      -8.941991     -1.522390      2.422700
  H      -6.976774     -3.329682      0.913613
  H      -8.695508     -3.103503      0.542998
  H      -8.440025     -5.214284      1.818112
  H      -9.286886     -4.039640      2.807201
  H      -4.383607     -4.812190      6.963060
  H      -3.919979     -6.462348      7.403252
  H      -2.506061     -5.560641      9.286472
  H      -2.938560     -3.913458      8.813236
  H      -4.947530     -6.073741      9.680616
  H      -5.350798     -4.414434      9.225698
  H      -3.952635     -3.553774     11.143491
  H      -5.330063     -4.575432     11.657642
  H      -1.604364     -7.357562      6.616640
  H      -1.108114     -6.219884      7.845521
  H      -0.193140     -5.926334      4.945620
  H       0.738779     -6.844232      6.130053
  H       1.380887     -4.909174      7.322464
  H       1.168525     -4.199644      5.722241
  H      -0.117214     -2.723823      7.080046
  H      -0.632714     -4.001892      8.170250
  H      -2.494642     -3.156568      6.676708
  H      -1.570348     -3.659692      5.269342
  N      -4.522206     -3.220806      5.164904
  N      -4.543080     -2.149041      5.957008
  H      -5.314523     -2.114698      6.628140
  H      -4.378797     -1.242946      5.497907
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620262408154
  N      -2.750849     -3.573691      2.484795
  C      -2.094729     -4.472336      1.525408
  C      -2.231294     -5.915029      1.973419
  N      -3.596386     -6.126502      2.480619
  C      -4.610884     -6.075662      1.419736
  C      -5.969285     -5.778655      2.016817
  N      -5.909024     -4.690150      2.999095
  Mo     -4.044697     -4.359254      3.828768
  N      -2.975095     -5.645247      5.013267
  C      -2.932392     -7.051786      4.637580
  C      -3.726214     -7.294780      3.362052
  H      -3.355732     -7.710372      5.423179
  H      -1.890345     -7.400641      4.487919
  H      -4.793333     -7.401954      3.597420
  H      -3.392073     -8.221892      2.856417
  H      -6.627388     -5.527068      1.167787
  H      -6.398440     -6.703619      2.454069
  H      -4.328024     -5.262598      0.738641
  H      -4.634979     -7.017850      0.838859
  H      -1.014772     -4.265827      1.433459
  H      -2.509145     -4.344358      0.506066
  H      -1.539885     -6.104068      2.804047
  H      -1.991309     -6.616819      1.152442
  C      -2.555480     -2.139523      2.127278
  C      -1.064234     -1.839476      1.831077
  C      -0.074960     -2.286539      2.905199
  C       1.373478     -2.060529      2.469971
  C       2.404602     -2.774749      3.321329
  Cl      2.318056     -4.576753      3.099807
  C      -3.046125     -1.243710      3.274987
  C      -3.064390      0.250996      2.943894
  C      -3.924064      0.528377      1.708177
  C      -3.461908     -0.317386      0.520293
  C      -3.411738     -1.807749      0.875024
  C      -7.278594     -4.377105      3.510370
  C      -7.791048     -5.491669      4.467968
  C      -6.893052     -5.786116      5.667154
  C      -7.354395     -6.956113      6.542664
  C      -8.638250     -6.643781      7.287831
  Cl     -9.121076     -8.002845      8.387975
  C      -7.334769     -3.021980      4.236077
  C      -6.992786     -1.842062      3.328542
  C      -7.921805     -1.773054      2.114314
  C      -7.966164     -3.118569      1.383594
  C      -8.310367     -4.249051      2.353299
  C      -2.403307     -5.336824      6.360148
  C      -3.568026     -5.427677      7.375659
  C      -3.310754     -4.965084      8.808765
  C      -4.574704     -5.067044      9.661606
  C      -4.419810     -4.571645     11.086054
  Cl     -3.269043     -5.596568     12.048518
  C      -1.283950     -6.331919      6.757752
  C       0.025226     -6.021418      6.034200
  C       0.627826     -4.705974      6.569602
  C      -0.471083     -3.782004      7.123748
  C      -1.768920     -3.912053      6.322770
  H      -0.787999     -2.307309      0.871519
  H      -0.951466     -0.758164      1.661753
  H      -0.228774     -3.352840      3.130913
  H      -0.261024     -1.748739      3.848924
  H       1.505757     -2.372384      1.420690
  H       1.615109     -0.982888      2.504409
  H       2.254810     -2.597073      4.394383
  H       3.429247     -2.498310      3.047622
  H      -4.075642     -1.559392      3.496177
  H      -2.453523     -1.446708      4.180090
  H      -2.041416      0.628654      2.777866
  H      -3.455555      0.807009      3.811772
  H      -3.902344      1.599388      1.451833
  H      -4.974555      0.277340      1.939998
  H      -2.466783      0.025063      0.188915
  H      -4.136935     -0.170452     -0.338279
  H      -3.039974     -2.378140      0.009580
  H      -4.433750     -2.170366      1.082586
  H      -8.797692     -5.191419      4.804067
  H      -7.933382     -6.423037      3.892199
  H      -6.779699     -4.884237      6.290342
  H      -5.878187     -6.010892      5.303444
  H      -6.568130     -7.193355      7.276638
  H      -7.501314     -7.857773      5.925745
  H      -9.489005     -6.491301      6.613789
  H      -8.527766     -5.760955      7.930864
  H      -6.668615     -3.042319      5.102764
  H      -8.364256     -2.904970      4.616413
  H      -7.035737     -0.900962      3.900952
  H      -5.954825     -1.958189      2.981970
  H      -7.602958     -0.969576      1.430564
  H      -8.942404     -1.516518      2.451616
  H      -6.980971     -3.314195      0.926617
  H      -8.700570     -3.087229      0.563014
  H      -8.438680     -5.205323      1.826015
  H      -9.286424     -4.036490      2.821990
  H      -4.387461     -4.827698      6.952115
  H      -3.919812     -6.475886      7.396896
  H      -2.513244     -5.558013      9.283094
  H      -2.966498     -3.916947      8.807743
  H      -4.944874     -6.105736      9.673549
  H      -5.375950     -4.457896      9.202768
  H      -4.008751     -3.554467     11.121148
  H      -5.367380     -4.600627     11.636408
  H      -1.603462     -7.369493      6.597869
  H      -1.120169     -6.244008      7.843465
  H      -0.177419     -5.924010      4.954322
  H       0.742453     -6.848819      6.142775
  H       1.365598     -4.921774      7.358690
  H       1.175826     -4.202178      5.759485
  H      -0.131719     -2.733780      7.102152
  H      -0.658404     -4.014816      8.183876
  H      -2.501853     -3.166566      6.655547
  H      -1.552688     -3.678977      5.268567
  N      -4.504965     -3.219466      5.168126
  N      -4.528340     -2.146041      5.957939
  H      -5.286893     -2.123980      6.643864
  H      -4.397323     -1.240013      5.488941
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620306862076
  N      -2.752466     -3.574046      2.482643
  C      -2.095883     -4.474792      1.526107
  C      -2.235074     -5.916393      1.976323
  N      -3.601742     -6.125689      2.480346
  C      -4.613387     -6.075206      1.417075
  C      -5.972189     -5.776868      2.011770
  N      -5.911120     -4.689145      2.994492
  Mo     -4.049547     -4.356048      3.827571
  N      -2.983897     -5.640322      5.014845
  C      -2.943478     -7.047883      4.640446
  C      -3.734936     -7.292267      3.363231
  H      -3.370380     -7.704433      5.425714
  H      -1.902094     -7.399390      4.493892
  H      -4.802653     -7.399633      3.595602
  H      -3.398956     -8.220356      2.860539
  H      -6.629309     -5.523372      1.162738
  H      -6.403016     -6.701014      2.448990
  H      -4.329447     -5.262192      0.736384
  H      -4.635519     -7.017397      0.836322
  H      -1.015371     -4.271405      1.435292
  H      -2.507844     -4.347692      0.505585
  H      -1.545557     -6.104492      2.808644
  H      -1.994189     -6.619401      1.156616
  C      -2.552219     -2.139370      2.127923
  C      -1.059640     -1.840076      1.835854
  C      -0.073335     -2.292536      2.910555
  C       1.376569     -2.064747      2.481014
  C       2.403996     -2.785702      3.331591
  Cl      2.316182     -4.586040      3.097461
  C      -3.042665     -1.245765      3.277801
  C      -3.057667      0.249632      2.950832
  C      -3.914366      0.532371      1.714305
  C      -3.451426     -0.310460      0.524704
  C      -3.405138     -1.801983      0.874765
  C      -7.281592     -4.380634      3.507725
  C      -7.789695     -5.501829      4.458887
  C      -6.890553     -5.804854      5.654416
  C      -7.351733     -6.982266      6.520503
  C      -8.633286     -6.674747      7.271693
  Cl     -9.113490     -8.041464      8.362875
  C      -7.341337     -3.028075      4.238759
  C      -7.006176     -1.843248      3.334976
  C      -7.936341     -1.773452      2.122176
  C      -7.975063     -3.116008      1.386264
  C      -8.314235     -4.251788      2.351512
  C      -2.409108     -5.330903      6.361580
  C      -3.571499     -5.413651      7.380380
  C      -3.304273     -4.947378      8.810483
  C      -4.563489     -5.036607      9.671862
  C      -4.394205     -4.538668     11.093873
  Cl     -3.244923     -5.570498     12.050562
  C      -1.292294     -6.328869      6.761129
  C       0.015619     -6.026879      6.031296
  C       0.625036     -4.711635      6.559005
  C      -0.468026     -3.782042      7.114818
  C      -1.769290     -3.908823      6.318915
  H      -0.781699     -2.305536      0.875777
  H      -0.944753     -0.758498      1.669982
  H      -0.228264     -3.360043      3.129760
  H      -0.262166     -1.760504      3.856980
  H       1.512267     -2.371145      1.430542
  H       1.618639     -0.987551      2.521982
  H       2.249834     -2.616135      4.405391
  H       3.429883     -2.507938      3.064017
  H      -4.073305     -1.559733      3.497157
  H      -2.451951     -1.453468      4.182960
  H      -2.033676      0.625845      2.787569
  H      -3.449291      0.804221      3.819369
  H      -3.890144      1.604121      1.461365
  H      -4.965693      0.282735      1.943524
  H      -2.454723      0.030933      0.197028
  H      -4.124046     -0.158991     -0.334959
  H      -3.032715     -2.370886      0.008673
  H      -4.428399     -2.163124      1.078624
  H      -8.796377     -5.205657      4.798688
  H      -7.931744     -6.429022      3.876369
  H      -6.778313     -4.908497      6.285847
  H      -5.875274     -6.025457      5.289391
  H      -6.564316     -7.226703      7.250612
  H      -7.500675     -7.878303      5.895958
  H      -9.485987     -6.516281      6.601510
  H      -8.519276     -5.796753      7.920705
  H      -6.676652     -3.049457      5.106568
  H      -8.371578     -2.916579      4.619189
  H      -7.052367     -0.904302      3.910809
  H      -5.968182     -1.953412      2.986431
  H      -7.621552     -0.966553      1.440582
  H      -8.957818     -1.522255      2.460778
  H      -6.989480     -3.306226      0.927902
  H      -8.710189     -3.083655      0.566336
  H      -8.440448     -5.205868      1.819764
  H      -9.290695     -4.044545      2.821791
  H      -4.389738     -4.811388      6.957948
  H      -3.927960     -6.460152      7.405946
  H      -2.508301     -5.544028      9.282597
  H      -2.952539     -3.901741      8.803622
  H      -4.942106     -6.071999      9.689545
  H      -5.362640     -4.421944      9.216871
  H      -3.974739     -3.524761     11.123482
  H      -5.337964     -4.558398     11.651164
  H      -1.617049     -7.365642      6.607597
  H      -1.124330     -6.236491      7.845710
  H      -0.191373     -5.932978      4.951974
  H       0.730460     -6.856239      6.140088
  H       1.365282     -4.927284      7.345843
  H       1.171376     -4.212333      5.745013
  H      -0.124313     -2.735360      7.090939
  H      -0.652814     -4.012663      8.175967
  H      -2.497577     -3.159514      6.653410
  H      -1.556104     -3.677591      5.263668
  N      -4.511952     -3.213194      5.161594
  N      -4.533165     -2.140321      5.952191
  H      -5.301402     -2.110377      6.627105
  H      -4.382860     -1.234946      5.487699
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620314781923
  N      -2.752886     -3.572391      2.478783
  C      -2.096913     -4.471732      1.521358
  C      -2.233603     -5.913320      1.972558
  N      -3.599316     -6.125046      2.478192
  C      -4.612289     -6.077234      1.416292
  C      -5.970749     -5.780635      2.013068
  N      -5.908674     -4.691745      2.994277
  Mo     -4.048038     -4.354981      3.826962
  N      -2.980028     -5.637612      5.013024
  C      -2.938385     -7.045306      4.638511
  C      -3.729698     -7.291517      3.361359
  H      -3.365046     -7.701966      5.423882
  H      -1.897009     -7.396515      4.492062
  H      -4.797051     -7.402450      3.593163
  H      -3.390479     -8.219110      2.859733
  H      -6.629218     -5.528116      1.164907
  H      -6.399839     -6.704704      2.452251
  H      -4.331600     -5.263678      0.734905
  H      -4.632100     -7.019653      0.835898
  H      -1.016578     -4.268160      1.427426
  H      -2.510840     -4.345267      0.501382
  H      -1.542584     -6.099607      2.803995
  H      -1.992851     -6.616212      1.152645
  C      -2.552712     -2.137710      2.124693
  C      -1.060114     -1.839394      1.831978
  C      -0.074331     -2.289303      2.908468
  C       1.376237     -2.061684      2.481229
  C       2.401286     -2.781862      3.335665
  Cl      2.313814     -4.582411      3.103317
  C      -3.042671     -1.242802      3.274254
  C      -3.058399      0.251977      2.945677
  C      -3.915231      0.533093      1.708926
  C      -3.451134     -0.309950      0.519914
  C      -3.404631     -1.801135      0.870766
  C      -7.278309     -4.380664      3.509048
  C      -7.785915     -5.497480      4.465007
  C      -6.889144     -5.795285      5.663311
  C      -7.354367     -6.966026      6.536527
  C      -8.633688     -6.648906      7.287501
  Cl     -9.116401     -8.005845      8.389369
  C      -7.335744     -3.024152      4.234145
  C      -7.005028     -1.843056      3.323867
  C      -7.938743     -1.779036      2.114007
  C      -7.978133     -3.124524      1.383689
  C      -8.313596     -4.256716      2.354652
  C      -2.407507     -5.331972      6.361510
  C      -3.571549     -5.421686      7.377579
  C      -3.308206     -4.960639      8.809783
  C      -4.568759     -5.056764      9.668416
  C      -4.402240     -4.566438     11.093451
  Cl     -3.252561     -5.601629     12.045987
  C      -1.289381     -6.329776      6.758398
  C       0.018458     -6.022772      6.030274
  C       0.625611     -4.708622      6.562977
  C      -0.468806     -3.782871      7.122138
  C      -1.769636     -3.908546      6.325459
  H      -0.781915     -2.308457      0.873605
  H      -0.944669     -0.758436      1.662572
  H      -0.228970     -3.356451      3.128965
  H      -0.264953     -1.756607      3.854215
  H       1.514201     -2.370536      1.431751
  H       1.618048     -0.984449      2.520337
  H       2.243105     -2.612491      4.408974
  H       3.427992     -2.503791      3.071670
  H      -4.073026     -1.556296      3.495813
  H      -2.451396     -1.449798      4.179233
  H      -2.034600      0.628701      2.781610
  H      -3.450107      0.807744      3.813440
  H      -3.892157      1.604747      1.455466
  H      -4.966298      0.282462      1.938416
  H      -2.454225      0.031766      0.193128
  H      -4.123078     -0.158713     -0.340293
  H      -3.031185     -2.370962      0.005566
  H      -4.427980     -2.162538      1.073386
  H      -8.793149     -5.200515      4.802685
  H      -7.927405     -6.427314      3.886509
  H      -6.777010     -4.895625      6.290240
  H      -5.873625     -6.019799      5.301843
  H      -6.567062     -7.208947      7.267458
  H      -7.507039     -7.865030      5.917144
  H      -9.487151     -6.492133      6.617898
  H      -8.514671     -5.766555      7.929722
  H      -6.670630     -3.040645      5.101655
  H      -8.365857     -2.911855      4.615502
  H      -7.050448     -0.901469      3.895410
  H      -5.967863     -1.953507      2.972422
  H      -7.626576     -0.975221      1.427538
  H      -8.959533     -1.527010      2.453980
  H      -6.993756     -3.315978      0.923361
  H      -8.715679     -3.095498      0.565794
  H      -8.441770     -5.212545      1.826487
  H      -9.288815     -4.047879      2.826791
  H      -4.390609     -4.820391      6.955443
  H      -3.924983     -6.469327      7.398093
  H      -2.511768     -5.557443      9.280881
  H      -2.958860     -3.914229      8.808016
  H      -4.945736     -6.092934      9.679747
  H      -5.368149     -4.440779      9.215665
  H      -3.984611     -3.551981     11.129444
  H      -5.346727     -4.590865     11.649334
  H      -1.613133     -7.366355      6.600771
  H      -1.122228     -6.241230      7.843356
  H      -0.189204     -5.924989      4.951395
  H       0.735267     -6.850849      6.135522
  H       1.365903     -4.926066      7.349364
  H       1.171649     -4.205159      5.751348
  H      -0.126279     -2.735722      7.103974
  H      -0.653780     -4.019131      8.182094
  H      -2.498706     -3.161657      6.663463
  H      -1.556402     -3.671744      5.271406
  N      -4.511386     -3.213528      5.161054
  N      -4.532907     -2.140793      5.952240
  H      -5.303839     -2.110274      6.624265
  H      -4.377603     -1.234380      5.490827
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620324483350
  N      -2.751658     -3.574491      2.478250
  C      -2.093974     -4.473575      1.521562
  C      -2.233892     -5.915756      1.970621
  N      -3.600099     -6.125096      2.475722
  C      -4.612151     -6.074062      1.413086
  C      -5.970964     -5.777180      2.008906
  N      -5.909031     -4.691068      2.993425
  Mo     -4.047792     -4.356212      3.825711
  N      -2.982718     -5.640361      5.011528
  C      -2.942174     -7.047799      4.636079
  C      -3.732987     -7.292068      3.358197
  H      -3.369697     -7.704851      5.420723
  H      -1.900949     -7.399577      4.489859
  H      -4.800623     -7.401300      3.589328
  H      -3.395000     -8.219959      2.856298
  H      -6.627808     -5.520865      1.160592
  H      -6.402233     -6.701753      2.444917
  H      -4.329825     -5.259259      0.733855
  H      -4.632428     -7.015135      0.830465
  H      -1.013091     -4.271069      1.431707
  H      -2.504309     -4.345073      0.500438
  H      -1.543249     -6.105271      2.801648
  H      -1.995020     -6.617981      1.149612
  C      -2.551454     -2.139416      2.125375
  C      -1.059070     -1.840507      1.832924
  C      -0.073277     -2.289385      2.909865
  C       1.377109     -2.057475      2.484465
  C       2.403318     -2.774432      3.340204
  Cl      2.322469     -4.575164      3.107321
  C      -3.041321     -1.245299      3.275588
  C      -3.056975      0.249706      2.948105
  C      -3.914061      0.531711      1.711702
  C      -3.450365     -0.310594      0.522018
  C      -3.403810     -1.802010      0.871945
  C      -7.278890     -4.382624      3.509317
  C      -7.784975     -5.502800      4.462154
  C      -6.886260     -5.804143      5.658095
  C      -7.352384     -6.974442      6.531386
  C      -8.627802     -6.653745      7.287558
  Cl     -9.110969     -8.010192      8.389702
  C      -7.336855     -3.028583      4.238785
  C      -7.007302     -1.844291      3.332301
  C      -7.942331     -1.776878      2.123628
  C      -7.981783     -3.119859      1.388599
  C      -8.314840     -4.255850      2.356054
  C      -2.408766     -5.333991      6.359245
  C      -3.572849     -5.417603      7.375923
  C      -3.308996     -4.950304      8.806109
  C      -4.568903     -5.043659      9.666082
  C      -4.402719     -4.543919     11.087876
  Cl     -3.249394     -5.569760     12.046073
  C      -1.293516     -6.334102      6.758352
  C       0.016152     -6.030645      6.032166
  C       0.625335     -4.717525      6.565010
  C      -0.468348     -3.788049      7.119675
  C      -1.766853     -3.912751      6.319064
  H      -0.780322     -2.309601      0.874744
  H      -0.944197     -0.759465      1.663396
  H      -0.225398     -3.357230      3.128939
  H      -0.266355     -1.758283      3.856009
  H       1.517263     -2.365740      1.435119
  H       1.615494     -0.979479      2.524146
  H       2.243086     -2.605597      4.413264
  H       3.429434     -2.492832      3.077630
  H      -4.071698     -1.558693      3.497152
  H      -2.450002     -1.453115      4.180386
  H      -2.033193      0.626587      2.784181
  H      -3.448531      0.804851      3.816340
  H      -3.890776      1.603530      1.458937
  H      -4.965196      0.281154      1.941149
  H      -2.453587      0.031341      0.195087
  H      -4.122594     -0.158843     -0.337889
  H      -3.030945     -2.371243      0.006113
  H      -4.427138     -2.163321      1.074912
  H      -8.791987     -5.207467      4.801968
  H      -7.926586     -6.430757      3.880684
  H      -6.770143     -4.905350      6.285520
  H      -5.872365     -6.030945      5.293564
  H      -6.563370     -7.220908      7.259248
  H      -7.510271     -7.872303      5.911669
  H      -9.483269     -6.493109      6.621441
  H      -8.503081     -5.772498      7.930207
  H      -6.670834     -3.047912      5.105427
  H      -8.366644     -2.918224      4.621570
  H      -7.052933     -0.904709      3.907096
  H      -5.970242     -1.953002      2.979825
  H      -7.631571     -0.970388      1.439656
  H      -8.962932     -1.526840      2.465655
  H      -6.998111     -3.308606      0.925633
  H      -8.720739     -3.088587      0.572068
  H      -8.442327     -5.209984      1.824655
  H      -9.289917     -4.049695      2.829697
  H      -4.391129     -4.816977      6.951456
  H      -3.927833     -6.464643      7.401054
  H      -2.511670     -5.544289      9.279298
  H      -2.960697     -3.903572      8.799658
  H      -4.943856     -6.080410      9.684145
  H      -5.369714     -4.432001      9.209927
  H      -3.988006     -3.528048     11.117147
  H      -5.346747     -4.567535     11.644589
  H      -1.619437     -7.369936      6.600677
  H      -1.127826     -6.245385      7.843586
  H      -0.189367     -5.933477      4.952772
  H       0.730942     -6.860216      6.139521
  H       1.362517     -4.936243      7.353969
  H       1.175283     -4.216665      5.754396
  H      -0.123368     -2.741737      7.100409
  H      -0.656868     -4.021882      8.179482
  H      -2.495165     -3.162069      6.650310
  H      -1.548614     -3.681802      5.264690
  N      -4.510765     -3.214925      5.160006
  N      -4.533763     -2.142693      5.952006
  H      -5.301343     -2.117609      6.628073
  H      -4.388886     -1.235280      5.489042
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620329472585
  N      -2.749968     -3.575795      2.476856
  C      -2.090462     -4.475111      1.521736
  C      -2.234498     -5.917825      1.968652
  N      -3.601385     -6.124397      2.472841
  C      -4.612458     -6.069511      1.409554
  C      -5.971573     -5.772216      2.004522
  N      -5.909270     -4.689428      2.992891
  Mo     -4.047208     -4.356557      3.824104
  N      -2.985843     -5.642999      5.009557
  C      -2.946986     -7.050110      4.632785
  C      -3.737318     -7.291884      3.354131
  H      -3.375760     -7.707561      5.416404
  H      -1.906091     -7.403028      4.486690
  H      -4.805369     -7.399176      3.584293
  H      -3.400659     -8.220038      2.851823
  H      -6.626527     -5.511279      1.156140
  H      -6.405451     -6.697321      2.436743
  H      -4.328246     -5.253275      0.732783
  H      -4.633456     -7.008990      0.824363
  H      -1.008860     -4.274197      1.436444
  H      -2.496536     -4.344894      0.499161
  H      -1.544470     -6.111040      2.799363
  H      -1.997620     -6.619351      1.146482
  C      -2.550512     -2.140775      2.123566
  C      -1.057811     -1.840618      1.834502
  C      -0.074408     -2.289380      2.913591
  C       1.376646     -2.050384      2.494659
  C       2.402255     -2.765160      3.352895
  Cl      2.331330     -4.565463      3.113853
  C      -3.044120     -1.246530      3.271999
  C      -3.060403      0.248313      2.943720
  C      -3.915059      0.528896      1.705291
  C      -3.448098     -0.313684      0.517117
  C      -3.400781     -1.804800      0.868236
  C      -7.279175     -4.383276      3.510000
  C      -7.782852     -5.505495      4.461731
  C      -6.881238     -5.807002      5.655504
  C      -7.347104     -6.974579      6.532548
  C      -8.617066     -6.647772      7.295348
  Cl     -9.099331     -8.000473      8.402380
  C      -7.338183     -3.030733      4.241909
  C      -7.010178     -1.844457      3.337519
  C      -7.946516     -1.775751      2.129883
  C      -7.985803     -3.117379      1.392246
  C      -8.315994     -4.255792      2.357838
  C      -2.410019     -5.337124      6.356679
  C      -3.573406     -5.417475      7.374498
  C      -3.308974     -4.947346      8.803663
  C      -4.568149     -5.041261      9.664667
  C      -4.402939     -4.535627     11.084468
  Cl     -3.244920     -5.553233     12.045766
  C      -1.296741     -6.339427      6.755934
  C       0.014517     -6.037225      6.032133
  C       0.624912     -4.725744      6.567609
  C      -0.468699     -3.794231      7.119419
  C      -1.764811     -3.917547      6.314622
  H      -0.776415     -2.309200      0.876881
  H      -0.943162     -0.759418      1.665718
  H      -0.223258     -3.358645      3.128394
  H      -0.273330     -1.762294      3.860764
  H       1.522278     -2.355335      1.445107
  H       1.610263     -0.971487      2.538238
  H       2.236150     -2.600382      4.425670
  H       3.428214     -2.477773      3.096005
  H      -4.074795     -1.560654      3.491158
  H      -2.455196     -1.453371      4.178517
  H      -2.036685      0.626236      2.781936
  H      -3.454483      0.803490      3.810797
  H      -3.892099      1.600598      1.451975
  H      -4.966504      0.277572      1.932507
  H      -2.451050      0.029109      0.191918
  H      -4.118783     -0.163196     -0.344223
  H      -3.026017     -2.374195      0.003365
  H      -4.424221     -2.166749      1.069694
  H      -8.789772     -5.212135      4.803502
  H      -7.923951     -6.432798      3.879101
  H      -6.761096     -4.907373      6.280891
  H      -5.869183     -6.036536      5.287662
  H      -6.555226     -7.223070      7.256632
  H      -7.511655     -7.872746      5.915047
  H      -9.475675     -6.484657      6.633884
  H      -8.484989     -5.765944      7.935718
  H      -6.671435     -3.051338      5.107891
  H      -8.367752     -2.922201      4.625700
  H      -7.056501     -0.906041      3.914180
  H      -5.973200     -1.951462      2.984306
  H      -7.637300     -0.967640      1.447128
  H      -8.966966     -1.527358      2.473571
  H      -7.002898     -3.303797      0.926652
  H      -8.726367     -3.085332      0.577207
  H      -8.442329     -5.209011      1.824543
  H      -9.291025     -4.052035      2.832655
  H      -4.391326     -4.816880      6.949482
  H      -3.929378     -6.464142      7.401990
  H      -2.510156     -5.538998      9.277299
  H      -2.962646     -3.899963      8.795123
  H      -4.940268     -6.078945      9.686689
  H      -5.370822     -4.433390      9.206675
  H      -3.992287     -3.517999     11.109637
  H      -5.346500     -4.560930     11.641897
  H      -1.624039     -7.374483      6.596326
  H      -1.132505     -6.252490      7.841563
  H      -0.189066     -5.938741      4.952464
  H       0.727893     -6.867982      6.139891
  H       1.359054     -4.946780      7.358753
  H       1.178548     -4.225629      5.759020
  H      -0.121978     -2.748491      7.100876
  H      -0.660549     -4.027582      8.178663
  H      -2.492826     -3.164150      6.640237
  H      -1.541638     -3.690789      5.260360
  N      -4.509166     -3.215117      5.158760
  N      -4.533333     -2.143316      5.951542
  H      -5.302557     -2.118807      6.625778
  H      -4.389046     -1.235710      5.488776
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620332317400
  N      -2.749813     -3.576861      2.475706
  C      -2.090433     -4.475837      1.520427
  C      -2.235138     -5.918828      1.966732
  N      -3.601833     -6.125138      2.471416
  C      -4.613054     -6.069571      1.408289
  C      -5.972197     -5.772277      2.003279
  N      -5.909448     -4.689964      2.992107
  Mo     -4.047196     -4.357429      3.823212
  N      -2.986270     -5.644341      5.008240
  C      -2.947770     -7.051404      4.631175
  C      -3.737955     -7.292778      3.352319
  H      -3.376726     -7.708887      5.414682
  H      -1.906986     -7.404573      4.484894
  H      -4.806086     -7.400179      3.582026
  H      -3.401058     -8.220873      2.850026
  H      -6.626647     -5.510352      1.154790
  H      -6.406657     -6.697363      2.434905
  H      -4.328789     -5.252918      0.732031
  H      -4.633997     -7.008704      0.822528
  H      -1.008648     -4.275451      1.435497
  H      -2.496017     -4.345155      0.497704
  H      -1.544722     -6.112972      2.796923
  H      -1.999140     -6.620088      1.144070
  C      -2.550346     -2.141682      2.123356
  C      -1.057607     -1.841337      1.834892
  C      -0.074494     -2.289151      2.914619
  C       1.376418     -2.044472      2.498611
  C       2.402921     -2.755898      3.358535
  Cl      2.340989     -4.556125      3.116536
  C      -3.044126     -1.247684      3.271888
  C      -3.060393      0.247215      2.943799
  C      -3.915086      0.527980      1.705426
  C      -3.447634     -0.314097      0.517083
  C      -3.400256     -1.805249      0.867872
  C      -7.279060     -4.383879      3.509946
  C      -7.782369     -5.506038      4.461969
  C      -6.880515     -5.807436      5.655635
  C      -7.348197     -6.972706      6.534828
  C      -8.614850     -6.640411      7.300761
  Cl     -9.098648     -7.989642      8.411305
  C      -7.337939     -3.031216      4.241633
  C      -7.010398     -1.845057      3.336960
  C      -7.947671     -1.776437      2.130027
  C      -7.987600     -3.118150      1.392441
  C      -8.316476     -4.256685      2.358336
  C      -2.409705     -5.338888      6.355151
  C      -3.573049     -5.417829      7.373119
  C      -3.308830     -4.946744      8.802005
  C      -4.568239     -5.040108      9.662696
  C      -4.403693     -4.533192     11.082113
  Cl     -3.245490     -5.549344     12.044736
  C      -1.297434     -6.342165      6.754738
  C       0.014484     -6.040974      6.031810
  C       0.625788     -4.730269      6.568051
  C      -0.467490     -3.797475      7.118583
  C      -1.762932     -3.919995      6.312546
  H      -0.775562     -2.310248      0.877590
  H      -0.943190     -0.760158      1.665743
  H      -0.220126     -3.359337      3.127036
  H      -0.276800     -1.764764      3.862603
  H       1.525086     -2.348282      1.449167
  H       1.605873     -0.964730      2.543332
  H       2.232879     -2.593679      4.431079
  H       3.428293     -2.463368      3.105132
  H      -4.074646     -1.561737      3.491709
  H      -2.455062     -1.454376      4.178377
  H      -2.036734      0.625251      2.781931
  H      -3.454417      0.802347      3.810933
  H      -3.892550      1.599790      1.452520
  H      -4.966444      0.276101      1.932491
  H      -2.450547      0.029032      0.192326
  H      -4.118100     -0.163408     -0.344395
  H      -3.025233     -2.374449      0.002982
  H      -4.423769     -2.167271      1.068850
  H      -8.789411     -5.213231      4.803857
  H      -7.923166     -6.433470      3.879444
  H      -6.758508     -4.907143      6.279679
  H      -5.869182     -6.039264      5.287345
  H      -6.555360     -7.223365      7.257116
  H      -7.517582     -7.870790      5.918528
  H      -9.474866     -6.475199      6.641643
  H      -8.477570     -5.758026      7.939265
  H      -6.671060     -3.051311      5.107533
  H      -8.367504     -2.922908      4.625513
  H      -7.056503     -0.906582      3.913548
  H      -5.973660     -1.951913      2.983086
  H      -7.638905     -0.968415      1.446961
  H      -8.967864     -1.528001      2.474431
  H      -7.005248     -3.304134      0.925479
  H      -8.729193     -3.086324      0.578336
  H      -8.442594     -5.209919      1.825002
  H      -9.291360     -4.053404      2.833654
  H      -4.390637     -4.817200      6.947547
  H      -3.929551     -6.464297      7.401363
  H      -2.510057     -5.537984      9.276266
  H      -2.962612     -3.899329      8.792770
  H      -4.940405     -6.077761      9.685422
  H      -5.370757     -4.432561      9.203982
  H      -3.993573     -3.515328     11.106499
  H      -5.347428     -4.558502     11.639253
  H      -1.625527     -7.376920      6.594892
  H      -1.133885     -6.255402      7.840515
  H      -0.188488     -5.942019      4.952056
  H       0.727166     -6.872320      6.139698
  H       1.358678     -4.952244      7.360098
  H       1.181118     -4.230864      5.760190
  H      -0.119742     -2.752073      7.100183
  H      -0.660511     -4.030439      8.177684
  H      -2.490593     -3.165603      6.636580
  H      -1.538295     -3.694760      5.258265
  N      -4.508930     -3.216918      5.158540
  N      -4.534212     -2.145933      5.952542
  H      -5.303330     -2.123156      6.626985
  H      -4.391984     -1.237616      5.490462
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620336704284
  N      -2.750352     -3.578883      2.474261
  C      -2.091393     -4.477524      1.518866
  C      -2.236737     -5.920696      1.964645
  N      -3.603263     -6.126858      2.469826
  C      -4.614747     -6.070735      1.406889
  C      -5.973865     -5.773177      2.001885
  N      -5.910419     -4.691000      2.990680
  Mo     -4.047991     -4.358976      3.821983
  N      -2.987515     -5.646434      5.006521
  C      -2.949270     -7.053497      4.629189
  C      -3.739365     -7.294654      3.350200
  H      -3.378259     -7.710890      5.412720
  H      -1.908595     -7.406807      4.482567
  H      -4.807597     -7.402489      3.579291
  H      -3.401917     -8.222561      2.847911
  H      -6.627715     -5.510546      1.153130
  H      -6.408959     -6.698041      2.433228
  H      -4.330417     -5.253886      0.730897
  H      -4.635734     -7.009694      0.820864
  H      -1.009438     -4.277701      1.433912
  H      -2.496819     -4.346646      0.496095
  H      -1.545937     -6.115690      2.794344
  H      -2.001455     -6.621733      1.141576
  C      -2.550351     -2.143560      2.123122
  C      -1.057191     -1.843390      1.836834
  C      -0.075301     -2.291353      2.917498
  C       1.375324     -2.033911      2.508417
  C       2.403682     -2.739053      3.371237
  Cl      2.361121     -4.538712      3.120999
  C      -3.045234     -1.249541      3.271110
  C      -3.060820      0.245403      2.942889
  C      -3.914277      0.526386      1.703693
  C      -3.445083     -0.315377      0.515802
  C      -3.398437     -1.806518      0.866510
  C      -7.279549     -4.384319      3.509431
  C      -7.782627     -5.505764      4.462413
  C      -6.880648     -5.806310      5.656313
  C      -7.351194     -6.967958      6.538874
  C      -8.612453     -6.626793      7.309810
  Cl     -9.099007     -7.970559      8.425704
  C      -7.338130     -3.031157      4.240103
  C      -7.010612     -1.845738      3.334433
  C      -7.948820     -1.777548      2.128123
  C      -7.989948     -3.119825      1.391486
  C      -8.317697     -4.257804      2.358329
  C      -2.409238     -5.341421      6.352810
  C      -3.571705     -5.419401      7.371843
  C      -3.306756     -4.947957      8.800473
  C      -4.566158     -5.040465      9.661198
  C      -4.401447     -4.533725     11.080658
  Cl     -3.243632     -5.550265     12.043345
  C      -1.297503     -6.345495      6.751807
  C       0.014413     -6.045361      6.028552
  C       0.627079     -4.735415      6.564996
  C      -0.465426     -3.801200      7.115004
  C      -1.761183     -3.923025      6.309341
  H      -0.773762     -2.311742      0.879636
  H      -0.942592     -0.762104      1.668434
  H      -0.214231     -3.363882      3.122818
  H      -0.284945     -1.774441      3.868030
  H       1.530717     -2.333833      1.458858
  H       1.595683     -0.952446      2.556936
  H       2.225277     -2.583440      4.443391
  H       3.427686     -2.435294      3.125641
  H      -4.075795     -1.563216      3.491044
  H      -2.456778     -1.455672      4.178144
  H      -2.036985      0.623218      2.781778
  H      -3.455411      0.800743      3.809623
  H      -3.891947      1.598284      1.451178
  H      -4.965746      0.273915      1.929555
  H      -2.447496      0.027865      0.192689
  H      -4.114256     -0.164463     -0.346639
  H      -3.022318     -2.375771      0.002135
  H      -4.422345     -2.168300      1.065892
  H      -8.789888     -5.213525      4.804099
  H      -7.922896     -6.433751      3.880631
  H      -6.756311     -4.904776      6.278059
  H      -5.870175     -6.041365      5.287848
  H      -6.556873     -7.222319      7.258220
  H      -7.528518     -7.865708      5.924358
  H      -9.474626     -6.457976      6.654421
  H      -8.466794     -5.743715      7.945488
  H      -6.671415     -3.050077      5.106212
  H      -8.367778     -2.922640      4.623629
  H      -7.056168     -0.906823      3.910377
  H      -5.974245     -1.952896      2.979799
  H      -7.640076     -0.970229      1.444230
  H      -8.968616     -1.528365      2.473120
  H      -7.008333     -3.305843      0.922957
  H      -8.732798     -3.088608      0.578505
  H      -8.443600     -5.211354      1.825516
  H      -9.292442     -4.054633      2.833947
  H      -4.389340     -4.818660      6.946545
  H      -3.928617     -6.465702      7.400716
  H      -2.508128     -5.539313      9.274846
  H      -2.960141     -3.900663      8.790729
  H      -4.939346     -6.077763      9.683744
  H      -5.368122     -4.432076      9.202618
  H      -3.991004     -3.515992     11.105056
  H      -5.345227     -4.558809     11.637728
  H      -1.626350     -7.380082      6.592438
  H      -1.133817     -6.258464      7.837560
  H      -0.188912     -5.945871      4.948889
  H       0.726482     -6.877308      6.135866
  H       1.359246     -4.958275      7.357454
  H       1.183658     -4.236953      5.757442
  H      -0.116720     -2.756120      7.096054
  H      -0.658448     -4.033432      8.174253
  H      -2.488335     -3.168123      6.633327
  H      -1.536746     -3.698959      5.254785
  N      -4.509206     -3.219638      5.157941
  N      -4.536465     -2.149864      5.953559
  H      -5.306211     -2.128695      6.627364
  H      -4.395537     -1.240807      5.492490
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620341298443
  N      -2.751217     -3.582362      2.471990
  C      -2.093782     -4.480987      1.516008
  C      -2.240020     -5.924227      1.961399
  N      -3.606349     -6.129766      2.467538
  C      -4.618457     -6.072763      1.405158
  C      -5.977128     -5.774359      2.000731
  N      -5.912247     -4.692192      2.989223
  Mo     -4.049026     -4.361485      3.820102
  N      -2.989059     -5.650037      5.003880
  C      -2.951818     -7.057122      4.626303
  C      -3.742473     -7.297718      3.347465
  H      -3.380853     -7.714224      5.410032
  H      -1.911477     -7.411081      4.478975
  H      -4.810752     -7.405564      3.576436
  H      -3.405130     -8.225532      2.844913
  H      -6.630794     -5.511207      1.151946
  H      -6.412816     -6.698881      2.432154
  H      -4.333928     -5.256010      0.729135
  H      -4.640311     -7.011674      0.819092
  H      -1.011696     -4.281977      1.430033
  H      -2.499965     -4.349963      0.493545
  H      -1.548713     -6.120298      2.790430
  H      -2.005822     -6.625133      1.137886
  C      -2.549832     -2.147010      2.122284
  C      -1.055891     -1.847179      1.839523
  C      -0.075874     -2.295448      2.921632
  C       1.373844     -2.016214      2.523992
  C       2.405721     -2.710025      3.391693
  Cl      2.395490     -4.508443      3.129698
  C      -3.046563     -1.253079      3.269519
  C      -3.061385      0.242015      2.941513
  C      -3.912495      0.523509      1.700806
  C      -3.440490     -0.317719      0.513636
  C      -3.395092     -1.808933      0.863984
  C      -7.280582     -4.384576      3.509351
  C      -7.783310     -5.505009      4.463684
  C      -6.880925     -5.804626      5.657634
  C      -7.354894     -6.961913      6.544221
  C      -8.609088     -6.609729      7.321717
  Cl     -9.099634     -7.947352      8.443197
  C      -7.338330     -3.030731      4.238674
  C      -7.010924     -1.846373      3.331513
  C      -7.950417     -1.778752      2.126057
  C      -7.993186     -3.121792      1.390857
  C      -8.319853     -4.258870      2.359005
  C      -2.408777     -5.345470      6.349362
  C      -3.570266     -5.421537      7.369619
  C      -3.303930     -4.949561      8.797839
  C      -4.563490     -5.039081      9.658592
  C      -4.397823     -4.532826     11.078111
  Cl     -3.242245     -5.551817     12.040908
  C      -1.298066     -6.350828      6.747853
  C       0.013677     -6.052930      6.023482
  C       0.628824     -4.743953      6.559382
  C      -0.461999     -3.807267      7.108854
  C      -1.758772     -3.927854      6.304659
  H      -0.770212     -2.314196      0.882302
  H      -0.941041     -0.765656      1.672731
  H      -0.203102     -3.371717      3.115062
  H      -0.297605     -1.791272      3.876299
  H       1.540483     -2.309578      1.474353
  H       1.578282     -0.931918      2.578531
  H       2.214307     -2.564481      4.463001
  H       3.426893     -2.387855      3.158102
  H      -4.077320     -1.566490      3.488725
  H      -2.459328     -1.458631      4.177467
  H      -2.037240      0.619664      2.782175
  H      -3.457314      0.797221      3.807708
  H      -3.890157      1.595545      1.448926
  H      -4.964281      0.270376      1.924442
  H      -2.442056      0.025573      0.193210
  H      -4.107520     -0.166396     -0.350388
  H      -3.017376     -2.378096      0.000269
  H      -4.419607     -2.170311      1.061046
  H      -8.790616     -5.212998      4.805418
  H      -7.923408     -6.433677      3.882949
  H      -6.753469     -4.901613      6.276562
  H      -5.871559     -6.043585      5.288795
  H      -6.558669     -7.221322      7.259605
  H      -7.542488     -7.858937      5.931740
  H      -9.473810     -6.435492      6.671116
  H      -8.452668     -5.726501      7.954602
  H      -6.671417     -3.048315      5.104715
  H      -8.367857     -2.921538      4.622242
  H      -7.055383     -0.906821      3.906526
  H      -5.975132     -1.954293      2.975671
  H      -7.641662     -0.972433      1.441013
  H      -8.969628     -1.528439      2.471933
  H      -7.012502     -3.308241      0.920546
  H      -8.737533     -3.091289      0.579195
  H      -8.445730     -5.212913      1.827067
  H      -9.294331     -4.055551      2.835061
  H      -4.387603     -4.820195      6.944576
  H      -3.928307     -6.467412      7.399406
  H      -2.506301     -5.541996      9.272547
  H      -2.955416     -3.902887      8.787202
  H      -4.939456     -6.075383      9.680916
  H      -5.363860     -4.428514      9.200102
  H      -3.985253     -3.515956     11.102552
  H      -5.341730     -4.556044     11.635035
  H      -1.628302     -7.385169      6.589734
  H      -1.133655     -6.262982      7.833446
  H      -0.190455     -5.953068      4.943980
  H       0.724533     -6.885998      6.130127
  H       1.360289     -4.967931      7.352161
  H       1.186854     -4.247296      5.751774
  H      -0.111677     -2.762737      7.088274
  H      -0.654450     -4.037811      8.168576
  H      -2.484846     -3.172277      6.629517
  H      -1.535568     -3.704843      5.249662
  N      -4.508466     -3.222836      5.156664
  N      -4.537978     -2.154346      5.953861
  H      -5.308488     -2.134544      6.626866
  H      -4.398045     -1.244652      5.493682
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620344864716
  N      -2.752283     -3.586608      2.470513
  C      -2.096612     -4.485814      1.514113
  C      -2.243975     -5.928813      1.959702
  N      -3.610499     -6.133156      2.466174
  C      -4.622885     -6.075412      1.404059
  C      -5.981035     -5.775580      2.000078
  N      -5.914745     -4.693071      2.987885
  Mo     -4.050635     -4.364200      3.818609
  N      -2.991499     -5.654018      5.002120
  C      -2.955929     -7.061201      4.624664
  C      -3.747284     -7.301061      3.346051
  H      -3.385398     -7.717728      5.408634
  H      -1.916076     -7.416381      4.476897
  H      -4.815611     -7.408156      3.575202
  H      -3.410783     -8.229052      2.843260
  H      -6.634795     -5.512480      1.151321
  H      -6.417211     -6.699658      2.432002
  H      -4.337752     -5.259232      0.727610
  H      -4.645979     -7.014563      0.818431
  H      -1.014474     -4.287577      1.426729
  H      -2.503931     -4.354929      0.492085
  H      -1.552763     -6.125576      2.788644
  H      -2.010427     -6.629978      1.136212
  C      -2.548791     -2.151466      2.121339
  C      -1.053996     -1.852642      1.841883
  C      -0.075699     -2.301306      2.925279
  C       1.372282     -1.996292      2.540714
  C       2.408530     -2.675412      3.414733
  Cl      2.436101     -4.472030      3.142327
  C      -3.047004     -1.256736      3.267370
  C      -3.060654      0.238347      2.938888
  C      -3.909080      0.520034      1.696415
  C      -3.434593     -0.321539      0.510502
  C      -3.391103     -1.812701      0.861207
  C      -7.282348     -4.384068      3.509012
  C      -7.785072     -5.503202      4.464773
  C      -6.882410     -5.801905      5.658826
  C      -7.358827     -6.956023      6.548360
  C      -8.607301     -6.595476      7.331218
  Cl     -9.101685     -7.929262      8.455576
  C      -7.338575     -3.029507      4.236963
  C      -7.011047     -1.846326      3.328222
  C      -7.951677     -1.779100      2.123555
  C      -7.996220     -3.122865      1.389880
  C      -8.322665     -4.258792      2.359364
  C      -2.409122     -5.349561      6.346602
  C      -3.569075     -5.424358      7.368689
  C      -3.300100     -4.952393      8.796425
  C      -4.559216     -5.038289      9.658191
  C      -4.390884     -4.533452     11.077905
  Cl     -3.237990     -5.556821     12.039274
  C      -1.298736     -6.355710      6.743789
  C       0.011690     -6.059995      6.016202
  C       0.629685     -4.751522      6.550004
  C      -0.458758     -3.812677      7.100679
  C      -1.758000     -3.932373      6.300437
  H      -0.766310     -2.318232      0.884545
  H      -0.938628     -0.770870      1.676808
  H      -0.188672     -3.381642      3.104920
  H      -0.310985     -1.812234      3.884590
  H       1.552121     -2.282497      1.491327
  H       1.557136     -0.908811      2.601249
  H       2.202758     -2.540120      4.484708
  H       3.425689     -2.332173      3.194053
  H      -4.078150     -1.569505      3.485552
  H      -2.461136     -1.461613      4.176310
  H      -2.036012      0.615435      2.781446
  H      -3.457955      0.793811      3.804273
  H      -3.886061      1.592040      1.444512
  H      -4.961374      0.267017      1.917793
  H      -2.435117      0.021101      0.192657
  H      -4.099318     -0.170012     -0.355257
  H      -3.012078     -2.382301     -0.001616
  H      -4.416344     -2.173162      1.056260
  H      -8.792226     -5.210689      4.806544
  H      -7.925520     -6.432549      3.885241
  H      -6.752864     -4.897737      6.275639
  H      -5.873711     -6.043495      5.289953
  H      -6.561064     -7.219693      7.260436
  H      -7.554632     -7.852186      5.937226
  H      -9.473777     -6.415913      6.684401
  H      -8.442213     -5.712992      7.962924
  H      -6.671141     -3.046278      5.102617
  H      -8.367752     -2.919027      4.621074
  H      -7.053938     -0.906105      3.902261
  H      -5.975850     -1.955549      2.971141
  H      -7.642706     -0.973845      1.437375
  H      -8.970278     -1.527410      2.470219
  H      -7.016322     -3.310402      0.918395
  H      -8.741647     -3.092751      0.579158
  H      -8.449201     -5.213340      1.828507
  H      -9.296732     -4.054638      2.835867
  H      -4.386503     -4.822380      6.944736
  H      -3.928025     -6.469887      7.399217
  H      -2.503559     -5.546645      9.270676
  H      -2.948899     -3.906617      8.784976
  H      -4.938677     -6.073336      9.680099
  H      -5.357900     -4.424772      9.200700
  H      -3.974940     -3.517968     11.102625
  H      -5.334490     -4.553954     11.635434
  H      -1.630338     -7.389950      6.587764
  H      -1.131938     -6.266576      7.828917
  H      -0.194948     -5.960292      4.937130
  H       0.721648     -6.893996      6.121495
  H       1.361939     -4.976066      7.341890
  H       1.187460     -4.256711      5.741161
  H      -0.107206     -2.768587      7.077466
  H      -0.648678     -4.041242      8.161309
  H      -2.482682     -3.176693      6.628259
  H      -1.538390     -3.709203      5.244776
  N      -4.507727     -3.225003      5.154935
  N      -4.539246     -2.157883      5.953650
  H      -5.310035     -2.139655      6.626392
  H      -4.400583     -1.247547      5.494285
114
Coordinates from ORCA-job /scratch/magstr/orcajob__5677964-J20T/orca E -7215.620349337892
  N      -2.752542     -3.585944      2.471615
  C      -2.097454     -4.485759      1.514955
  C      -2.243893     -5.928368      1.961611
  N      -3.610540     -6.132848      2.467881
  C      -4.622953     -6.076157      1.405781
  C      -5.980886     -5.776048      2.002071
  N      -5.914757     -4.692711      2.988982
  Mo     -4.050549     -4.363570      3.819536
  N      -2.990662     -5.652858      5.003604
  C      -2.955195     -7.060142      4.626741
  C      -3.747032     -7.300422      3.348532
  H      -3.384550     -7.716460      5.410977
  H      -1.915363     -7.415453      4.479098
  H      -4.815198     -7.407099      3.578581
  H      -3.411191     -8.228636      2.845746
  H      -6.635595     -5.514402      1.153612
  H      -6.416229     -6.700066      2.435091
  H      -4.337977     -5.260695      0.728410
  H      -4.646340     -7.015894      0.821108
  H      -1.015604     -4.286965      1.426254
  H      -2.506116     -4.355487      0.493397
  H      -1.552990     -6.123841      2.791092
  H      -2.009556     -6.630044      1.138793
  C      -2.548567     -2.151049      2.121376
  C      -1.053872     -1.853133      1.840316
  C      -0.074620     -2.302196      2.922750
  C       1.373268     -2.000442      2.535254
  C       2.409780     -2.680057      3.408596
  Cl      2.431248     -4.477537      3.141289
  C      -3.045521     -1.255791      3.267639
  C      -3.059060      0.239218      2.938982
  C      -3.908142      0.520899      1.697000
  C      -3.435120     -0.321296      0.510964
  C      -3.391891     -1.812451      0.861921
  C      -7.282540     -4.383221      3.509321
  C      -7.785966     -5.502083      4.465005
  C      -6.883831     -5.801090      5.659300
  C      -7.358331     -6.958089      6.546065
  C      -8.610930     -6.604043      7.325258
  Cl     -9.104461     -7.942643      8.444333
  C      -7.338240     -3.028553      4.237176
  C      -7.010134     -1.845547      3.328388
  C      -7.949988     -1.778313      2.123166
  C      -7.994159     -3.122112      1.389699
  C      -8.322280     -4.257608      2.359182
  C      -2.409578     -5.347885      6.348451
  C      -3.569916     -5.424318      7.369991
  C      -3.300868     -4.953643      8.798134
  C      -4.559958     -5.039460      9.660008
  C      -4.390745     -4.536525     11.080297
  Cl     -3.239194     -5.562788     12.040177
  C      -1.298101     -6.352869      6.745439
  C       0.011346     -6.056217      6.016355
  C       0.628570     -4.746801      6.548834
  C      -0.459944     -3.809329      7.101370
  C      -1.760338     -3.929853      6.303206
  H      -0.767553     -2.319026      0.882741
  H      -0.938007     -0.771457      1.674910
  H      -0.189148     -3.382039      3.104124
  H      -0.307070     -1.811225      3.881757
  H       1.551012     -2.288588      1.486024
  H       1.559919     -0.913152      2.593722
  H       2.207178     -2.541013      4.478710
  H       3.427340     -2.340443      3.184202
  H      -4.076773     -1.568361      3.485766
  H      -2.459232     -1.461068      4.176185
  H      -2.034354      0.615994      2.781054
  H      -3.455795      0.794752      3.804583
  H      -3.884512      1.592787      1.444631
  H      -4.960480      0.268770      1.919183
  H      -2.435756      0.020697      0.192094
  H      -4.100528     -0.169772     -0.354268
  H      -3.013834     -2.382286     -0.001169
  H      -4.417041     -2.172564      1.058096
  H      -8.792876     -5.208458      4.806582
  H      -7.927128     -6.431328      3.885509
  H      -6.756603     -4.897774      6.277896
  H      -5.874158     -6.039953      5.291187
  H      -6.561693     -7.219382      7.260271
  H      -7.548483     -7.854323      5.933228
  H      -9.475581     -6.426160      6.675543
  H      -8.451780     -5.722651      7.960008
  H      -6.670636     -3.045987      5.102629
  H      -8.367244     -2.917332      4.621599
  H      -7.052808     -0.905253      3.902300
  H      -5.974760     -1.955380      2.971809
  H      -7.640546     -0.973127      1.437110
  H      -8.968774     -1.526444      2.469176
  H      -7.013678     -3.310562      0.919836
  H      -8.738421     -3.091699      0.577914
  H      -8.449525     -5.212245      1.828650
  H      -9.296341     -4.052476      2.835292
  H      -4.387562     -4.822279      6.946489
  H      -3.928364     -6.470047      7.399435
  H      -2.504766     -5.548909      9.271819
  H      -2.948872     -3.908136      8.787614
  H      -4.940029     -6.074304      9.680853
  H      -5.358327     -4.424979      9.203290
  H      -3.973292     -3.521691     11.106221
  H      -5.334289     -4.556279     11.637956
  H      -1.628985     -7.387448      6.590005
  H      -1.130123     -6.263264      7.830324
  H      -0.196528     -5.957230      4.937466
  H       0.722096     -6.889573      6.121356
  H       1.362557     -4.970239      7.339432
  H       1.184100     -4.251304      5.738879
  H      -0.109506     -2.764870      7.077662
  H      -0.648058     -4.038160      8.162297
  H      -2.485211     -3.175433      6.633543
  H      -1.543030     -3.704362      5.247575
  N      -4.507346     -3.222764      5.154864
  N      -4.537894     -2.155191      5.952784
  H      -5.308195     -2.136121      6.626032
  H      -4.398097     -1.245195      5.493104
