76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6623.086391750851
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  H      -5.953731     -3.478366      6.296165
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.111759456080
  N      -2.763319     -3.621940      2.432116
  C      -2.169460     -4.557443      1.485800
  C      -2.102631     -5.919419      2.150239
  N      -3.383749     -6.107882      2.843374
  C      -4.436079     -6.451146      1.871950
  C      -5.760114     -6.177790      2.575706
  N      -5.595701     -5.000310      3.387269
  Mo     -4.026700     -4.086743      3.891432
  N      -3.362804     -5.307679      5.261393
  C      -2.717076     -6.606483      5.095300
  C      -3.268300     -7.195228      3.819479
  H      -2.891655     -7.270402      5.945518
  H      -1.629923     -6.445844      5.034305
  H      -4.255550     -7.620161      4.014945
  H      -2.618520     -7.986311      3.431959
  H      -6.557435     -6.016799      1.839654
  H      -6.079613     -7.013397      3.213618
  H      -4.360748     -5.811104      0.989155
  H      -4.343250     -7.494825      1.555379
  H      -1.174220     -4.250515      1.159433
  H      -2.796601     -4.573294      0.581768
  H      -1.293065     -5.923591      2.886473
  H      -1.927735     -6.716256      1.419022
  C      -2.249258     -2.339558      2.333896
  C      -0.896452     -2.081713      2.099759
  C      -0.412026     -0.789969      1.903390
  C       1.027023     -0.622082      1.728522
  O       1.835310     -1.529929      1.678046
  C       1.526971      0.813423      1.605173
  O       2.032009      1.361510      0.693072
  F       1.372856      1.475129      2.795889
  C      -1.303793      0.305391      1.863320
  C      -2.622451      0.096956      2.127626
  C      -3.121002     -1.194902      2.436208
  C      -4.439156     -1.348828      2.854433
  O      -4.844112     -2.439869      3.374912
  C      -6.882083     -4.730739      3.918937
  C      -7.179274     -5.248693      5.160072
  C      -8.429828     -5.053198      5.733937
  C      -8.745732     -5.458801      7.129068
  O      -9.746854     -6.056331      7.468395
  C      -7.784935     -4.903089      8.141340
  O      -6.863424     -4.144956      7.965463
  F      -8.239684     -5.063090      9.412396
  C      -9.431051     -4.399401      5.026821
  C      -9.153010     -3.881997      3.789140
  C      -7.891856     -4.015226      3.216568
  C      -7.660007     -3.374488      1.902407
  O      -8.488242     -2.754253      1.285027
  C      -3.411261     -4.954939      6.569852
  C      -4.007418     -5.749779      7.545313
  C      -4.048981     -5.335083      8.848476
  C      -4.834939     -6.091441      9.820504
  O      -4.580503     -6.114680     11.022920
  C      -6.025311     -6.786403      9.284184
  O      -6.531164     -6.707108      8.184373
  F      -6.664830     -7.521300     10.230612
  C      -3.319075     -4.207951      9.272515
  C      -2.678308     -3.424867      8.365681
  C      -2.780423     -3.732727      6.984573
  C      -2.266972     -2.840261      6.009666
  O      -2.619116     -2.919183      4.826347
  H      -0.155536     -2.867969      2.125768
  H      -0.938614      1.297156      1.648069
  H      -3.313962      0.924352      2.151606
  H      -5.154876     -0.528137      2.779974
  H      -6.437274     -5.819752      5.704085
  H     -10.408202     -4.291257      5.471067
  H      -9.910869     -3.353844      3.230462
  H      -6.626436     -3.486199      1.514728
  H      -4.502391     -6.673569      7.263730
  H      -3.310287     -3.973659     10.325323
  H      -2.150565     -2.535698      8.674963
  H      -1.573636     -2.045471      6.300693
  N      -5.326864     -3.642021      5.447987
  H      -5.992958     -3.391377      6.160307
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.149950482953
  N      -2.748719     -3.587998      2.424663
  C      -2.161729     -4.530696      1.473213
  C      -2.093812     -5.893924      2.129318
  N      -3.377666     -6.094197      2.824119
  C      -4.432283     -6.427290      1.842777
  C      -5.758805     -6.172440      2.534900
  N      -5.613938     -4.991807      3.371979
  Mo     -4.022782     -4.066913      3.908672
  N      -3.352945     -5.323616      5.282299
  C      -2.710747     -6.627656      5.082751
  C      -3.267340     -7.195080      3.798302
  H      -2.889490     -7.306838      5.924034
  H      -1.618171     -6.477858      5.018701
  H      -4.259720     -7.617463      3.987808
  H      -2.620739     -7.988575      3.396958
  H      -6.551382     -6.013794      1.788350
  H      -6.077726     -7.025067      3.158098
  H      -4.349820     -5.773655      0.967865
  H      -4.333739     -7.470867      1.513241
  H      -1.165014     -4.222162      1.143626
  H      -2.791873     -4.548750      0.567864
  H      -1.282064     -5.905062      2.866672
  H      -1.920255     -6.688945      1.389302
  C      -2.229744     -2.299651      2.313622
  C      -0.876226     -2.053049      2.056153
  C      -0.381103     -0.762269      1.848495
  C       1.061429     -0.608661      1.641891
  O       1.867462     -1.528193      1.572547
  C       1.586337      0.822057      1.501956
  O       2.083938      1.353511      0.565624
  F       1.474251      1.489327      2.701138
  C      -1.265810      0.343941      1.826559
  C      -2.589098      0.143752      2.114274
  C      -3.092949     -1.147207      2.427967
  C      -4.417491     -1.292397      2.859910
  O      -4.843193     -2.382959      3.382509
  C      -6.907178     -4.729549      3.908438
  C      -7.206872     -5.257690      5.161601
  C      -8.471231     -5.082475      5.728071
  C      -8.791896     -5.507431      7.120135
  O      -9.782726     -6.142510      7.435444
  C      -7.871393     -4.917872      8.172975
  O      -6.996683     -4.101610      8.021763
  F      -8.357471     -5.124577      9.431335
  C      -9.481977     -4.438097      5.003600
  C      -9.192837     -3.910115      3.760246
  C      -7.914908     -4.029977      3.197095
  C      -7.662266     -3.400993      1.881201
  O      -8.491696     -2.787742      1.236202
  C      -3.402440     -4.969861      6.616199
  C      -4.003044     -5.776388      7.589676
  C      -4.063412     -5.364110      8.913855
  C      -4.846204     -6.112537      9.918854
  O      -4.553194     -6.112076     11.119019
  C      -6.073475     -6.835005      9.459724
  O      -6.648076     -6.792978      8.388405
  F      -6.647565     -7.543173     10.469075
  C      -3.321931     -4.238779      9.341742
  C      -2.666313     -3.456525      8.428015
  C      -2.771754     -3.752044      7.042746
  C      -2.249825     -2.847197      6.074078
  O      -2.594157     -2.900327      4.867724
  H      -0.141001     -2.853697      2.067614
  H      -0.895642      1.340838      1.603981
  H      -3.280079      0.982374      2.149075
  H      -5.127478     -0.460898      2.789868
  H      -6.455402     -5.819962      5.709499
  H     -10.472902     -4.343334      5.439061
  H      -9.955110     -3.387580      3.187760
  H      -6.616534     -3.511012      1.510310
  H      -4.491000     -6.701234      7.292419
  H      -3.311650     -4.004000     10.402228
  H      -2.128125     -2.565367      8.741976
  H      -1.552598     -2.055003      6.385057
  N      -5.288017     -3.602062      5.406617
  H      -5.966068     -3.321407      6.112038
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.180345921881
  N      -2.736527     -3.562430      2.417653
  C      -2.159228     -4.519123      1.467275
  C      -2.088293     -5.879777      2.124267
  N      -3.370601     -6.092018      2.827798
  C      -4.430400     -6.424956      1.844361
  C      -5.760465     -6.190209      2.524827
  N      -5.637996     -5.006226      3.378051
  Mo     -4.020710     -4.056959      3.938381
  N      -3.328835     -5.345333      5.316970
  C      -2.688225     -6.647559      5.090074
  C      -3.252891     -7.200625      3.802987
  H      -2.864063     -7.337393      5.926712
  H      -1.592695     -6.503987      5.017069
  H      -4.246987     -7.623507      3.991933
  H      -2.607373     -7.993241      3.389173
  H      -6.549240     -6.039286      1.769419
  H      -6.074017     -7.054945      3.139088
  H      -4.345808     -5.763191      0.974054
  H      -4.321810     -7.468682      1.508171
  H      -1.162537     -4.212404      1.130221
  H      -2.794564     -4.545319      0.563394
  H      -1.272411     -5.892168      2.859561
  H      -1.917902     -6.676575      1.380633
  C      -2.215631     -2.270431      2.291573
  C      -0.861565     -2.028677      2.019086
  C      -0.363924     -0.737387      1.798123
  C       1.080222     -0.587998      1.572966
  O       1.890541     -1.511870      1.498058
  C       1.621090      0.838565      1.415542
  O       2.115621      1.350532      0.459156
  F       1.532583      1.516888      2.615389
  C      -1.246299      0.372733      1.780614
  C      -2.573656      0.173786      2.083176
  C      -3.075562     -1.115892      2.405755
  C      -4.408665     -1.254067      2.845199
  O      -4.856512     -2.332807      3.379559
  C      -6.931486     -4.743237      3.923405
  C      -7.237675     -5.277925      5.186017
  C      -8.507960     -5.094107      5.749206
  C      -8.848024     -5.521319      7.139284
  O      -9.857538     -6.142203      7.431731
  C      -7.934361     -4.954183      8.231408
  O      -7.044194     -4.156277      8.097461
  F      -8.463809     -5.168328      9.475633
  C      -9.514356     -4.434172      5.014727
  C      -9.212882     -3.904165      3.768565
  C      -7.926354     -4.036500      3.210469
  C      -7.643886     -3.413605      1.899550
  O      -8.462649     -2.785648      1.235998
  C      -3.382444     -4.980851      6.657939
  C      -3.990726     -5.793172      7.621028
  C      -4.075366     -5.383984      8.954191
  C      -4.878723     -6.138943      9.941273
  O      -4.619389     -6.141971     11.153707
  C      -6.096592     -6.869593      9.435797
  O      -6.626390     -6.822411      8.341476
  F      -6.692569     -7.590616     10.423756
  C      -3.343730     -4.252738      9.395881
  C      -2.677582     -3.465698      8.480377
  C      -2.765891     -3.760666      7.091931
  C      -2.237642     -2.844240      6.130923
  O      -2.566184     -2.876261      4.908364
  H      -0.128803     -2.836881      2.027177
  H      -0.876849      1.373367      1.548965
  H      -3.267383      1.017225      2.119565
  H      -5.112439     -0.414068      2.769108
  H      -6.485763     -5.845928      5.732537
  H     -10.511246     -4.330061      5.446282
  H      -9.968934     -3.369889      3.189653
  H      -6.592289     -3.538205      1.542429
  H      -4.473499     -6.719423      7.308570
  H      -3.349497     -4.014443     10.460314
  H      -2.146091     -2.565913      8.799282
  H      -1.546015     -2.050288      6.460825
  N      -5.207480     -3.577526      5.372566
  H      -5.885059     -3.259047      6.069244
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.203176334976
  N      -2.729173     -3.537618      2.415274
  C      -2.152446     -4.507580      1.475139
  C      -2.086210     -5.865830      2.134595
  N      -3.372444     -6.088455      2.832364
  C      -4.425868     -6.420861      1.839333
  C      -5.766261     -6.203225      2.497190
  N      -5.669841     -5.020288      3.359861
  Mo     -4.037751     -4.047511      3.960206
  N      -3.335630     -5.366125      5.346918
  C      -2.695382     -6.660568      5.100011
  C      -3.255979     -7.202085      3.806586
  H      -2.874038     -7.359423      5.930349
  H      -1.598357     -6.521185      5.027984
  H      -4.252128     -7.625535      3.985906
  H      -2.608395     -7.992075      3.388123
  H      -6.544264     -6.059050      1.728120
  H      -6.081129     -7.075471      3.101806
  H      -4.331180     -5.752548      0.974632
  H      -4.304841     -7.463148      1.498695
  H      -1.152732     -4.204811      1.140726
  H      -2.783155     -4.541089      0.567506
  H      -1.274984     -5.879587      2.875904
  H      -1.911366     -6.663444      1.390883
  C      -2.207752     -2.248804      2.278083
  C      -0.851495     -2.009836      2.006970
  C      -0.353952     -0.719557      1.776545
  C       1.091066     -0.570834      1.551115
  O       1.904469     -1.494300      1.483563
  C       1.642657      0.850537      1.379936
  O       2.141990      1.342096      0.414598
  F       1.561530      1.542370      2.573369
  C      -1.234022      0.391248      1.749624
  C      -2.565138      0.192270      2.049487
  C      -3.065751     -1.094766      2.376861
  C      -4.409906     -1.225760      2.803943
  O      -4.883139     -2.283768      3.346032
  C      -6.957120     -4.748977      3.907283
  C      -7.248091     -5.271876      5.178379
  C      -8.508129     -5.078448      5.753410
  C      -8.811547     -5.494640      7.151712
  O      -9.809943     -6.117722      7.475324
  C      -7.860633     -4.913569      8.215274
  O      -6.983982     -4.113612      8.038711
  F      -8.340456     -5.143968      9.477338
  C      -9.525100     -4.420419      5.024493
  C      -9.236179     -3.901083      3.769588
  C      -7.952005     -4.043903      3.199426
  C      -7.664639     -3.437117      1.885054
  O      -8.482039     -2.807619      1.215124
  C      -3.397825     -4.999628      6.690155
  C      -4.006019     -5.823070      7.643695
  C      -4.101274     -5.425495      8.985826
  C      -4.891224     -6.190701      9.978296
  O      -4.621159     -6.190837     11.188606
  C      -6.115304     -6.937174      9.490049
  O      -6.663645     -6.889856      8.407484
  F      -6.683207     -7.660561     10.491534
  C      -3.382619     -4.287545      9.434278
  C      -2.722896     -3.488559      8.520191
  C      -2.797856     -3.776063      7.130702
  C      -2.266061     -2.845219      6.183404
  O      -2.566057     -2.853529      4.951529
  H      -0.120895     -2.820919      2.022743
  H      -0.865156      1.391951      1.512060
  H      -3.260782      1.036226      2.075981
  H      -5.104564     -0.378264      2.708130
  H      -6.485843     -5.832774      5.718929
  H     -10.516535     -4.307248      5.468546
  H      -9.995600     -3.365978      3.193828
  H      -6.615800     -3.573275      1.526318
  H      -4.475843     -6.751707      7.318777
  H      -3.392662     -4.052306     10.500251
  H      -2.201652     -2.583385      8.844947
  H      -1.583109     -2.052682      6.535865
  N      -5.154909     -3.561567      5.317192
  H      -5.833728     -3.206698      5.994213
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.216900727899
  N      -2.722449     -3.512979      2.423054
  C      -2.152085     -4.495783      1.492450
  C      -2.085952     -5.852090      2.152895
  N      -3.370551     -6.084325      2.850426
  C      -4.422281     -6.410199      1.856073
  C      -5.768429     -6.203812      2.502103
  N      -5.690774     -5.028402      3.373465
  Mo     -4.043754     -4.035886      4.003732
  N      -3.319032     -5.382666      5.385096
  C      -2.682183     -6.667317      5.113685
  C      -3.249610     -7.200943      3.819977
  H      -2.856202     -7.374396      5.938854
  H      -1.584849     -6.532787      5.033917
  H      -4.246439     -7.623505      3.998109
  H      -2.605265     -7.989489      3.393586
  H      -6.539381     -6.062574      1.724808
  H      -6.084712     -7.082200      3.097744
  H      -4.320631     -5.733806      0.998535
  H      -4.295468     -7.449349      1.506363
  H      -1.151337     -4.199053      1.153614
  H      -2.783426     -4.535789      0.585343
  H      -1.276080     -5.868183      2.895798
  H      -1.909388     -6.649346      1.408417
  C      -2.203143     -2.233036      2.265953
  C      -0.846999     -1.995989      1.983900
  C      -0.354008     -0.708611      1.736749
  C       1.088592     -0.560149      1.497281
  O       1.902020     -1.481633      1.432150
  C       1.645037      0.855659      1.302759
  O       2.138277      1.325544      0.326229
  F       1.583743      1.564038      2.486235
  C      -1.231717      0.402841      1.705889
  C      -2.561361      0.205116      2.012885
  C      -3.057778     -1.078873      2.350744
  C      -4.407193     -1.202074      2.770368
  O      -4.898789     -2.234515      3.325129
  C      -6.976043     -4.753517      3.919475
  C      -7.285788     -5.276111      5.187247
  C      -8.552934     -5.074747      5.743114
  C      -8.886559     -5.501270      7.131587
  O      -9.902528     -6.106435      7.428083
  C      -7.948227     -4.946363      8.225234
  O      -7.051876     -4.165579      8.072698
  F      -8.466756     -5.176783      9.470275
  C      -9.552299     -4.403048      5.002846
  C      -9.243874     -3.881066      3.756498
  C      -7.954426     -4.036328      3.203533
  C      -7.633145     -3.431245      1.898733
  O      -8.429014     -2.791399      1.215842
  C      -3.376084     -5.017673      6.728353
  C      -3.979350     -5.848761      7.674319
  C      -4.079765     -5.461278      9.020018
  C      -4.867884     -6.234868     10.003394
  O      -4.609402     -6.245300     11.214281
  C      -6.087955     -6.975269      9.489689
  O      -6.616806     -6.904739      8.400891
  F      -6.661335     -7.722323     10.468910
  C      -3.372433     -4.319235      9.473647
  C      -2.723185     -3.510463      8.561389
  C      -2.790697     -3.789547      7.171078
  C      -2.262450     -2.846793      6.234264
  O      -2.541263     -2.831893      4.999782
  H      -0.118180     -2.807950      2.002625
  H      -0.865473      1.401361      1.457830
  H      -3.257534      1.048326      2.032213
  H      -5.091158     -0.346323      2.653310
  H      -6.531084     -5.842250      5.732762
  H     -10.547942     -4.282232      5.434104
  H      -9.988941     -3.334391      3.173672
  H      -6.581019     -3.579142      1.558793
  H      -4.443424     -6.776157      7.340676
  H      -3.386269     -4.085529     10.539311
  H      -2.213112     -2.600803      8.890239
  H      -1.585745     -2.056895      6.605184
  N      -5.089621     -3.535076      5.304944
  H      -5.759900     -3.140777      5.967721
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.224136906211
  N      -2.708024     -3.496443      2.429858
  C      -2.126927     -4.486091      1.514192
  C      -2.065864     -5.842917      2.171578
  N      -3.357148     -6.089046      2.848234
  C      -4.399796     -6.405487      1.844508
  C      -5.755115     -6.210329      2.479099
  N      -5.698782     -5.043006      3.356019
  Mo     -4.054928     -4.036443      4.024740
  N      -3.328547     -5.405125      5.399160
  C      -2.687028     -6.678888      5.114168
  C      -3.244436     -7.207048      3.813176
  H      -2.867255     -7.395281      5.930346
  H      -1.588980     -6.546752      5.044706
  H      -4.244163     -7.627384      3.979476
  H      -2.600268     -7.996294      3.388578
  H      -6.519690     -6.074683      1.694334
  H      -6.071178     -7.094516      3.066266
  H      -4.288377     -5.719851      0.995867
  H      -4.267465     -7.439964      1.482909
  H      -1.121632     -4.193834      1.184754
  H      -2.745468     -4.529358      0.598552
  H      -1.268981     -5.860648      2.928175
  H      -1.871430     -6.636595      1.427583
  C      -2.194764     -2.222800      2.260409
  C      -0.837070     -1.980824      1.977562
  C      -0.350607     -0.694760      1.723315
  C       1.090242     -0.542365      1.476510
  O       1.904904     -1.459864      1.412620
  C       1.644376      0.871535      1.266147
  O       2.131867      1.328901      0.283382
  F       1.595836      1.590590      2.441954
  C      -1.228249      0.416173      1.691077
  C      -2.556752      0.215563      1.994046
  C      -3.049699     -1.069509      2.329425
  C      -4.405980     -1.193051      2.722788
  O      -4.911814     -2.209299      3.278370
  C      -6.972394     -4.769667      3.921825
  C      -7.233891     -5.245192      5.215711
  C      -8.478146     -5.026991      5.809541
  C      -8.745679     -5.403734      7.225875
  O      -9.740213     -6.004145      7.592432
  C      -7.753712     -4.808609      8.250383
  O      -6.863865     -4.037033      8.026373
  F      -8.172581     -5.045275      9.528104
  C      -9.505708     -4.387335      5.083558
  C      -9.245955     -3.907110      3.810735
  C      -7.977226     -4.075637      3.218198
  C      -7.698491     -3.510070      1.886394
  O      -8.515948     -2.895453      1.211649
  C      -3.406746     -5.047823      6.741294
  C      -4.026173     -5.887629      7.665571
  C      -4.174928     -5.504394      9.006493
  C      -4.986590     -6.286383      9.959643
  O      -4.781516     -6.290900     11.178857
  C      -6.168020     -7.048570      9.387882
  O      -6.637629     -6.989593      8.273228
  F      -6.765823     -7.818495     10.333820
  C      -3.493780     -4.355527      9.480988
  C      -2.825942     -3.540420      8.589773
  C      -2.849557     -3.812036      7.197359
  C      -2.301757     -2.860366      6.281335
  O      -2.539183     -2.824159      5.040471
  H      -0.107304     -2.790477      1.998503
  H      -0.864260      1.414019      1.441925
  H      -3.254970      1.055785      2.005932
  H      -5.081650     -0.332701      2.579142
  H      -6.449555     -5.774546      5.756334
  H     -10.483045     -4.250924      5.548335
  H     -10.011602     -3.378631      3.239631
  H      -6.658616     -3.665911      1.517324
  H      -4.473776     -6.815989      7.314023
  H      -3.543138     -4.120369     10.544218
  H      -2.337479     -2.626271      8.935603
  H      -1.640661     -2.072708      6.684169
  N      -5.093216     -3.511856      5.297443
  H      -5.765168     -3.087618      5.938920
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.229097210239
  N      -2.705497     -3.485952      2.447683
  C      -2.121546     -4.488955      1.549756
  C      -2.068900     -5.843755      2.209092
  N      -3.364529     -6.094077      2.870187
  C      -4.402659     -6.394552      1.863656
  C      -5.761539     -6.191263      2.493073
  N      -5.717280     -5.035250      3.372926
  Mo     -4.072632     -4.027001      4.065758
  N      -3.334940     -5.409911      5.428931
  C      -2.697590     -6.678487      5.131612
  C      -3.260422     -7.207049      3.834346
  H      -2.875658     -7.397640      5.946337
  H      -1.599496     -6.553549      5.058266
  H      -4.263398     -7.619236      4.000924
  H      -2.623802     -8.003415      3.412044
  H      -6.517684     -6.052858      1.700453
  H      -6.088390     -7.076188      3.073014
  H      -4.278974     -5.703121      1.021564
  H      -4.278437     -7.425866      1.490366
  H      -1.111728     -4.209072      1.224000
  H      -2.731009     -4.535486      0.628082
  H      -1.282452     -5.863259      2.976209
  H      -1.861597     -6.637566      1.468533
  C      -2.194267     -2.220046      2.260487
  C      -0.835224     -1.975080      1.968901
  C      -0.354735     -0.691972      1.702524
  C       1.083815     -0.537787      1.440276
  O       1.898606     -1.452377      1.375740
  C       1.633342      0.874712      1.208882
  O       2.108187      1.320137      0.215818
  F       1.601115      1.606394      2.375844
  C      -1.230569      0.420267      1.671096
  C      -2.556538      0.220067      1.977036
  C      -3.047421     -1.064339      2.315576
  C      -4.408932     -1.182119      2.688888
  O      -4.927875     -2.180358      3.251590
  C      -6.999479     -4.753862      3.913107
  C      -7.308429     -5.230914      5.191560
  C      -8.572701     -5.009666      5.739730
  C      -8.901985     -5.414177      7.133615
  O      -9.923142     -5.997550      7.451176
  C      -7.925882     -4.881672      8.200331
  O      -6.991547     -4.149740      8.029547
  F      -8.356285     -5.184887      9.456234
  C      -9.566169     -4.351910      4.990387
  C      -9.261207     -3.863095      3.734466
  C      -7.979594     -4.043055      3.182467
  C      -7.657446     -3.465646      1.863466
  O      -8.448885     -2.840231      1.172669
  C      -3.390691     -5.060939      6.770311
  C      -3.978965     -5.907496      7.709468
  C      -4.084452     -5.534151      9.054135
  C      -4.843204     -6.333337     10.031765
  O      -4.588630     -6.346803     11.240569
  C      -6.039064     -7.097695      9.499817
  O      -6.567871     -7.007699      8.415538
  F      -6.585067     -7.893730     10.455433
  C      -3.402982     -4.379927      9.512251
  C      -2.775010     -3.553806      8.608834
  C      -2.830941     -3.820825      7.216070
  C      -2.290968     -2.865046      6.303234
  O      -2.517918     -2.817733      5.065791
  H      -0.104813     -2.782880      1.990082
  H      -0.867487      1.416350      1.417356
  H      -3.255278      1.058790      1.983506
  H      -5.073042     -0.315741      2.517636
  H      -6.546287     -5.768201      5.754967
  H     -10.556162     -4.210842      5.424557
  H     -10.000734     -3.318763      3.145507
  H      -6.607644     -3.622185      1.524874
  H      -4.426192     -6.840340      7.368061
  H      -3.421062     -4.149934     10.576836
  H      -2.284086     -2.638290      8.945706
  H      -1.623791     -2.086447      6.714133
  N      -5.101392     -3.455423      5.326078
  H      -5.767945     -2.990923      5.942141
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.232644942930
  N      -2.694984     -3.484121      2.450210
  C      -2.101490     -4.489384      1.562817
  C      -2.057339     -5.844627      2.218983
  N      -3.358576     -6.101978      2.861223
  C      -4.398131     -6.383320      1.854336
  C      -5.755076     -6.179949      2.491595
  N      -5.713591     -5.033011      3.378634
  Mo     -4.072662     -4.032077      4.077729
  N      -3.329307     -5.415990      5.424102
  C      -2.692692     -6.683322      5.120222
  C      -3.261588     -7.212740      3.825196
  H      -2.868013     -7.405344      5.932995
  H      -1.594903     -6.559867      5.046934
  H      -4.267527     -7.615821      3.996135
  H      -2.633903     -8.018307      3.406478
  H      -6.513472     -6.039987      1.701234
  H      -6.080691     -7.069358      3.065735
  H      -4.272658     -5.681314      1.021200
  H      -4.284776     -7.409093      1.462889
  H      -1.086863     -4.217248      1.245691
  H      -2.699191     -4.532699      0.633140
  H      -1.283303     -5.864074      2.998449
  H      -1.831227     -6.635437      1.480638
  C      -2.188518     -2.218656      2.259793
  C      -0.829853     -1.969874      1.959084
  C      -0.350871     -0.686797      1.697811
  C       1.085661     -0.533203      1.418620
  O       1.897866     -1.448428      1.339753
  C       1.631563      0.880676      1.184052
  O       2.090380      1.330361      0.184815
  F       1.619147      1.607957      2.353597
  C      -1.223185      0.429039      1.685966
  C      -2.547738      0.227494      1.994334
  C      -3.040053     -1.060219      2.319168
  C      -4.407210     -1.180284      2.670642
  O      -4.931550     -2.178580      3.225616
  C      -6.995594     -4.762687      3.927175
  C      -7.292276     -5.211606      5.218103
  C      -8.557260     -4.990586      5.769348
  C      -8.885396     -5.377472      7.169630
  O      -9.916846     -5.939341      7.497216
  C      -7.908405     -4.843912      8.228589
  O      -6.975044     -4.111260      8.054550
  F      -8.359229     -5.103088      9.484378
  C      -9.559133     -4.356739      5.013180
  C      -9.264753     -3.888439      3.746559
  C      -7.986844     -4.069739      3.190750
  C      -7.678434     -3.504373      1.861492
  O      -8.480413     -2.897881      1.166962
  C      -3.389257     -5.076045      6.768314
  C      -3.980975     -5.924450      7.704122
  C      -4.106355     -5.547010      9.044994
  C      -4.877280     -6.344936     10.014546
  O      -4.656183     -6.334015     11.230208
  C      -6.043852     -7.140432      9.463622
  O      -6.540566     -7.087250      8.362894
  F      -6.579629     -7.958377     10.408075
  C      -3.444340     -4.381841      9.505316
  C      -2.813333     -3.553219      8.607785
  C      -2.846574     -3.827862      7.214681
  C      -2.289898     -2.876603      6.307521
  O      -2.493405     -2.830850      5.065455
  H      -0.099470     -2.777688      1.967419
  H      -0.858074      1.426726      1.442612
  H      -3.245830      1.066340      2.009462
  H      -5.066594     -0.313304      2.480707
  H      -6.519963     -5.723074      5.790921
  H     -10.547044     -4.213457      5.451203
  H     -10.009901     -3.355626      3.154381
  H      -6.627261     -3.651471      1.520765
  H      -4.421884     -6.858528      7.359741
  H      -3.482433     -4.144354     10.567713
  H      -2.337329     -2.630961      8.947008
  H      -1.626405     -2.101356      6.731650
  N      -5.101611     -3.432304      5.343937
  H      -5.763691     -2.947782      5.950079
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.235327269824
  N      -2.685649     -3.487035      2.446205
  C      -2.079514     -4.495304      1.571787
  C      -2.047622     -5.848886      2.229572
  N      -3.356680     -6.110619      2.850297
  C      -4.397035     -6.375021      1.841464
  C      -5.752414     -6.172047      2.483472
  N      -5.712212     -5.028418      3.378026
  Mo     -4.076923     -4.037066      4.078044
  N      -3.335710     -5.411858      5.415115
  C      -2.699404     -6.682622      5.113376
  C      -3.270713     -7.217024      3.820056
  H      -2.874896     -7.403930      5.926897
  H      -1.601427     -6.559384      5.044338
  H      -4.280642     -7.608754      3.995458
  H      -2.651650     -8.035022      3.410741
  H      -6.513153     -6.032377      1.694838
  H      -6.075862     -7.065992      3.052930
  H      -4.269164     -5.664136      1.015647
  H      -4.295122     -7.396466      1.434503
  H      -1.058660     -4.231700      1.266743
  H      -2.662199     -4.536925      0.631940
  H      -1.288207     -5.864434      3.023514
  H      -1.800154     -6.639480      1.497089
  C      -2.184373     -2.219194      2.254609
  C      -0.825225     -1.967729      1.950538
  C      -0.344168     -0.684334      1.697291
  C       1.092963     -0.533501      1.410320
  O       1.902922     -1.451259      1.322678
  C       1.638717      0.881566      1.176866
  O       2.087481      1.336277      0.173332
  F       1.638162      1.603621      2.350185
  C      -1.212913      0.435205      1.699642
  C      -2.539057      0.232142      2.003981
  C      -3.034947     -1.058208      2.314863
  C      -4.410149     -1.181380      2.640032
  O      -4.940227     -2.183292      3.184573
  C      -6.993888     -4.762879      3.934452
  C      -7.274453     -5.185633      5.239769
  C      -8.535888     -4.958672      5.802898
  C      -8.854185     -5.329477      7.211558
  O      -9.895203     -5.869861      7.552420
  C      -7.848280     -4.839948      8.262391
  O      -6.871014     -4.166491      8.086124
  F      -8.240893     -5.176045      9.519351
  C      -9.547780     -4.341211      5.044117
  C      -9.266556     -3.894995      3.763191
  C      -7.993789     -4.084264      3.196721
  C      -7.698556     -3.530824      1.858358
  O      -8.510772     -2.937006      1.161742
  C      -3.405628     -5.072563      6.763814
  C      -3.998760     -5.924572      7.695768
  C      -4.146607     -5.543568      9.034974
  C      -4.920084     -6.347523     10.000378
  O      -4.732337     -6.303387     11.222343
  C      -6.041258     -7.202351      9.438601
  O      -6.517587     -7.194374      8.328331
  F      -6.568791     -8.017672     10.392521
  C      -3.510522     -4.362753      9.496213
  C      -2.875314     -3.530782      8.602175
  C      -2.880884     -3.817070      7.209736
  C      -2.302174     -2.875797      6.304464
  O      -2.479566     -2.840614      5.053747
  H      -0.094590     -2.776125      1.950400
  H      -0.843789      1.435120      1.468549
  H      -3.237359      1.071785      2.024369
  H      -5.066841     -0.316823      2.428309
  H      -6.492090     -5.677989      5.816396
  H     -10.531649     -4.190469      5.490498
  H     -10.017653     -3.369120      3.170873
  H      -6.646686     -3.671753      1.513923
  H      -4.426957     -6.863266      7.348338
  H      -3.570248     -4.117427     10.556729
  H      -2.415802     -2.599794      8.942313
  H      -1.644989     -2.099907      6.739137
  N      -5.099940     -3.414464      5.334886
  H      -5.759894     -2.911284      5.931041
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.237382718270
  N      -2.678706     -3.491248      2.441709
  C      -2.063973     -4.503274      1.578606
  C      -2.046653     -5.854665      2.240387
  N      -3.362167     -6.116431      2.842409
  C      -4.403977     -6.358179      1.833477
  C      -5.756086     -6.154517      2.481907
  N      -5.712130     -5.015167      3.386559
  Mo     -4.079879     -4.040547      4.080768
  N      -3.340953     -5.403293      5.405352
  C      -2.711684     -6.680382      5.106671
  C      -3.290548     -7.217999      3.817762
  H      -2.886637     -7.397986      5.923396
  H      -1.614005     -6.559325      5.037799
  H      -4.305492     -7.592704      4.000914
  H      -2.685308     -8.051032      3.417536
  H      -6.519797     -6.010944      1.697143
  H      -6.078650     -7.052170      3.045673
  H      -4.272076     -5.636149      1.017519
  H      -4.316876     -7.373913      1.408118
  H      -1.036980     -4.250703      1.284791
  H      -2.633176     -4.542808      0.629920
  H      -1.300584     -5.865487      3.046848
  H      -1.781236     -6.646890      1.515453
  C      -2.182248     -2.221881      2.251464
  C      -0.823295     -1.968136      1.943425
  C      -0.339054     -0.684031      1.703560
  C       1.098541     -0.536373      1.411690
  O       1.904716     -1.456328      1.313784
  C       1.645782      0.879354      1.185497
  O       2.084872      1.342194      0.180928
  F       1.660211      1.589752      2.365572
  C      -1.203199      0.438831      1.722735
  C      -2.530597      0.233699      2.022215
  C      -3.030504     -1.058516      2.317048
  C      -4.413386     -1.183465      2.615940
  O      -4.949179     -2.189084      3.144937
  C      -6.996418     -4.752102      3.941576
  C      -7.272600     -5.155869      5.253812
  C      -8.540591     -4.943682      5.810094
  C      -8.863481     -5.310696      7.217809
  O      -9.910029     -5.850227      7.550553
  C      -7.870317     -4.827179      8.278802
  O      -6.914369     -4.118447      8.123135
  F      -8.269191     -5.184997      9.528360
  C      -9.561291     -4.357303      5.036529
  C      -9.281484     -3.922821      3.750070
  C      -8.002923     -4.098986      3.191125
  C      -7.710076     -3.550224      1.850272
  O      -8.531898     -2.982566      1.141511
  C      -3.408150     -5.066171      6.757749
  C      -3.991270     -5.924721      7.688333
  C      -4.133466     -5.549597      9.030614
  C      -4.891367     -6.361433     10.001123
  O      -4.710710     -6.294548     11.223576
  C      -5.996065     -7.247613      9.451681
  O      -6.491584     -7.253011      8.351397
  F      -6.501396     -8.060714     10.421640
  C      -3.509940     -4.360615      9.489521
  C      -2.886810     -3.520141      8.593955
  C      -2.889202     -3.808703      7.201625
  C      -2.299142     -2.875780      6.294692
  O      -2.459055     -2.853440      5.038857
  H      -0.092827     -2.776377      1.932463
  H      -0.829864      1.440802      1.507779
  H      -3.228267      1.073826      2.050528
  H      -5.067231     -0.322043      2.384345
  H      -6.485672     -5.629125      5.840081
  H     -10.549488     -4.217626      5.476703
  H     -10.037643     -3.414230      3.149065
  H      -6.652075     -3.666270      1.516877
  H      -4.414627     -6.865339      7.339865
  H      -3.570836     -4.116109     10.550185
  H      -2.434899     -2.585157      8.933104
  H      -1.641858     -2.101837      6.731690
  N      -5.085211     -3.393654      5.326898
  H      -5.736849     -2.871906      5.915371
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.238685211131
  N      -2.676491     -3.495299      2.437794
  C      -2.055882     -4.512558      1.586153
  C      -2.052309     -5.859706      2.257453
  N      -3.373604     -6.115375      2.844181
  C      -4.413102     -6.335267      1.831378
  C      -5.764217     -6.129176      2.478106
  N      -5.715282     -4.993575      3.393817
  Mo     -4.085042     -4.036488      4.083394
  N      -3.355485     -5.382948      5.404695
  C      -2.736866     -6.668991      5.112446
  C      -3.321404     -7.210311      3.827439
  H      -2.914737     -7.379545      5.934029
  H      -1.639151     -6.552469      5.043506
  H      -4.342217     -7.565511      4.015711
  H      -2.730996     -8.058694      3.437630
  H      -6.527540     -5.979123      1.695096
  H      -6.090174     -7.028378      3.036301
  H      -4.271642     -5.603236      1.025843
  H      -4.338393     -7.345796      1.390485
  H      -1.023270     -4.269845      1.303168
  H      -2.612992     -4.553786      0.630180
  H      -1.317295     -5.863529      3.073956
  H      -1.774498     -6.657278      1.542761
  C      -2.182203     -2.227073      2.245483
  C      -0.823774     -1.976312      1.931243
  C      -0.333288     -0.693304      1.701339
  C       1.104484     -0.553224      1.404193
  O       1.903584     -1.476969      1.297606
  C       1.658312      0.860286      1.182342
  O       2.084846      1.328736      0.175922
  F       1.691308      1.560532      2.367437
  C      -1.190040      0.434322      1.734690
  C      -2.518429      0.231327      2.031605
  C      -3.024827     -1.060122      2.314964
  C      -4.413885     -1.183743      2.590384
  O      -4.956031     -2.191844      3.102582
  C      -7.002974     -4.732950      3.943502
  C      -7.285349     -5.141925      5.252475
  C      -8.559427     -4.943666      5.798190
  C      -8.890737     -5.335331      7.194107
  O      -9.957062     -5.847168      7.511901
  C      -7.885267     -4.915249      8.265963
  O      -6.917383     -4.217627      8.133277
  F      -8.280185     -5.323890      9.501661
  C      -9.578513     -4.361411      5.017592
  C      -9.291790     -3.922071      3.734605
  C      -8.006958     -4.089324      3.184919
  C      -7.703439     -3.531850      1.851312
  O      -8.524304     -2.974893      1.133358
  C      -3.415010     -5.043591      6.762966
  C      -3.988690     -5.905064      7.695376
  C      -4.127108     -5.529009      9.040998
  C      -4.870126     -6.339296     10.023390
  O      -4.702538     -6.236738     11.244965
  C      -5.935535     -7.284554      9.492519
  O      -6.401404     -7.365907      8.383200
  F      -6.370494     -8.130090     10.470281
  C      -3.508197     -4.335242      9.492790
  C      -2.889450     -3.495811      8.593165
  C      -2.894584     -3.785925      7.202134
  C      -2.298569     -2.863296      6.289569
  O      -2.446602     -2.856550      5.030282
  H      -0.096013     -2.786415      1.909920
  H      -0.811166      1.436514      1.531838
  H      -3.213114      1.073582      2.065788
  H      -5.064687     -0.324467      2.342963
  H      -6.501957     -5.615991      5.842447
  H     -10.571463     -4.232163      5.449360
  H     -10.046160     -3.416169      3.129510
  H      -6.639208     -3.626452      1.533956
  H      -4.410195     -6.847010      7.349703
  H      -3.566930     -4.088325     10.552737
  H      -2.439038     -2.559191      8.928977
  H      -1.640285     -2.088575      6.722190
  N      -5.083477     -3.358075      5.319944
  H      -5.727163     -2.820999      5.903736
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.239622994198
  N      -2.677215     -3.502393      2.430671
  C      -2.051653     -4.522339      1.586470
  C      -2.057887     -5.866779      2.264950
  N      -3.382847     -6.117138      2.842768
  C      -4.422532     -6.318906      1.828320
  C      -5.772230     -6.112935      2.476292
  N      -5.717563     -4.981733      3.401372
  Mo     -4.086924     -4.040625      4.083505
  N      -3.361492     -5.372744      5.401108
  C      -2.752685     -6.666102      5.111564
  C      -3.345213     -7.207048      3.830671
  H      -2.930947     -7.371280      5.936744
  H      -1.655075     -6.553247      5.038286
  H      -4.370732     -7.545206      4.024007
  H      -2.768747     -8.067068      3.445949
  H      -6.536893     -5.955452      1.697000
  H      -6.099950     -7.012777      3.031279
  H      -4.275846     -5.577193      1.032930
  H      -4.356101     -7.324042      1.373090
  H      -1.014813     -4.285766      1.313833
  H      -2.598769     -4.565093      0.624984
  H      -1.329763     -5.864130      3.087520
  H      -1.772634     -6.669179      1.558450
  C      -2.185179     -2.234173      2.241052
  C      -0.827566     -1.982193      1.922337
  C      -0.334130     -0.697722      1.709031
  C       1.103610     -0.558967      1.409673
  O       1.898939     -1.483016      1.291210
  C       1.661055      0.855178      1.202120
  O       2.077312      1.335818      0.198215
  F       1.716309      1.534426      2.398003
  C      -1.186212      0.432010      1.761388
  C      -2.514830      0.227123      2.055500
  C      -3.024504     -1.065745      2.321596
  C      -4.418261     -1.191166      2.576600
  O      -4.965044     -2.205099      3.066307
  C      -7.008931     -4.721257      3.943852
  C      -7.294101     -5.120158      5.254955
  C      -8.573250     -4.928923      5.790623
  C      -8.913689     -5.326583      7.180324
  O      -9.999300     -5.803002      7.491045
  C      -7.897941     -4.955288      8.258580
  O      -6.918696     -4.271426      8.140206
  F      -8.294857     -5.393937      9.483889
  C      -9.591749     -4.360629      4.998426
  C      -9.301942     -3.930463      3.714996
  C      -8.012737     -4.093570      3.173149
  C      -7.704204     -3.544540      1.838057
  O      -8.527034     -3.009196      1.106685
  C      -3.410460     -5.032732      6.762730
  C      -3.976160     -5.895610      7.696931
  C      -4.109396     -5.518251      9.044101
  C      -4.841150     -6.326227     10.033969
  O      -4.698340     -6.187679     11.254900
  C      -5.854486     -7.332587      9.512042
  O      -6.326768     -7.439188      8.408452
  F      -6.313431     -8.127042     10.521663
  C      -3.493802     -4.320763      9.489672
  C      -2.879745     -3.482452      8.586881
  C      -2.887703     -3.773912      7.197042
  C      -2.291546     -2.857381      6.279623
  O      -2.434428     -2.864319      5.020144
  H      -0.100675     -2.792254      1.887251
  H      -0.804719      1.436201      1.574698
  H      -3.208052      1.070037      2.099746
  H      -5.067715     -0.332157      2.322951
  H      -6.511526     -5.586083      5.852385
  H     -10.588403     -4.237447      5.422880
  H     -10.056752     -3.435597      3.101730
  H      -6.636727     -3.627156      1.530345
  H      -4.399806     -6.837769      7.355146
  H      -3.550272     -4.071971     10.549073
  H      -2.431183     -2.543940      8.919874
  H      -1.634907     -2.077907      6.705696
  N      -5.078294     -3.334067      5.315056
  H      -5.713195     -2.786507      5.898321
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.240401048883
  N      -2.682612     -3.514750      2.416002
  C      -2.049259     -4.539313      1.582982
  C      -2.066835     -5.880792      2.269084
  N      -3.396407     -6.124279      2.840419
  C      -4.436957     -6.316019      1.824993
  C      -5.785910     -6.110334      2.475455
  N      -5.727627     -4.981152      3.403844
  Mo     -4.092961     -4.050265      4.075628
  N      -3.366836     -5.369595      5.395924
  C      -2.769392     -6.670301      5.109020
  C      -3.370968     -7.209128      3.832624
  H      -2.948330     -7.370362      5.937798
  H      -1.671627     -6.563605      5.029083
  H      -4.400900     -7.531544      4.029750
  H      -2.807158     -8.079073      3.451203
  H      -6.551909     -5.947822      1.698952
  H      -6.114513     -7.009216      3.031257
  H      -4.289253     -5.568074      1.035961
  H      -4.373354     -7.317505      1.360871
  H      -1.007889     -4.307945      1.324365
  H      -2.583491     -4.585314      0.614758
  H      -1.344744     -5.872335      3.096888
  H      -1.777415     -6.689354      1.571272
  C      -2.189799     -2.245576      2.234932
  C      -0.831042     -1.988751      1.920514
  C      -0.336485     -0.700791      1.732323
  C       1.103124     -0.557022      1.441919
  O       1.899848     -1.478119      1.313398
  C       1.662090      0.860988      1.262560
  O       2.063059      1.366566      0.264614
  F       1.726483      1.512153      2.473485
  C      -1.186420      0.429084      1.803584
  C      -2.516626      0.219622      2.088024
  C      -3.028369     -1.076616      2.329213
  C      -4.427414     -1.205051      2.561288
  O      -4.981219     -2.227363      3.021491
  C      -7.022525     -4.712265      3.935520
  C      -7.311179     -5.088359      5.252196
  C      -8.595889     -4.898097      5.777252
  C      -8.951082     -5.289315      7.164956
  O     -10.051675     -5.736572      7.469692
  C      -7.921046     -4.980747      8.251038
  O      -6.934023     -4.305580      8.155468
  F      -8.315516     -5.469175      9.458354
  C      -9.612574     -4.349817      4.968913
  C      -9.318586     -3.936454      3.682793
  C      -8.025663     -4.099480      3.149749
  C      -7.714709     -3.566705      1.808110
  O      -8.538771     -3.047220      1.066110
  C      -3.401078     -5.024688      6.755892
  C      -3.957944     -5.883710      7.697974
  C      -4.066303     -5.506578      9.046823
  C      -4.781336     -6.309318     10.050706
  O      -4.656255     -6.131061     11.268663
  C      -5.783759     -7.340014      9.551502
  O      -6.250425     -7.483530      8.450349
  F      -6.212434     -8.133758     10.574796
  C      -3.446864     -4.306024      9.479909
  C      -2.849290     -3.467502      8.567687
  C      -2.870283     -3.764093      7.179135
  C      -2.281576     -2.851200      6.254016
  O      -2.428242     -2.870116      4.997026
  H      -0.103268     -2.797313      1.873239
  H      -0.803232      1.436637      1.638405
  H      -3.209714      1.062332      2.142798
  H      -5.073905     -0.343260      2.306205
  H      -6.528971     -5.541602      5.859827
  H     -10.612874     -4.228487      5.385821
  H     -10.073363     -3.455939      3.057883
  H      -6.643245     -3.634113      1.510452
  H      -4.391086     -6.824954      7.365444
  H      -3.489196     -4.055336     10.539683
  H      -2.397521     -2.527391      8.893262
  H      -1.627578     -2.063660      6.670541
  N      -5.068895     -3.319937      5.297873
  H      -5.694091     -2.763080      5.881336
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.240978567678
  N      -2.690154     -3.523725      2.403120
  C      -2.047125     -4.550895      1.581516
  C      -2.073678     -5.889436      2.274767
  N      -3.407795     -6.126067      2.840399
  C      -4.445187     -6.314097      1.819581
  C      -5.796655     -6.112656      2.466820
  N      -5.739988     -4.985364      3.397948
  Mo     -4.100211     -4.059305      4.065389
  N      -3.374516     -5.368104      5.396432
  C      -2.787566     -6.674514      5.110959
  C      -3.393430     -7.209030      3.835035
  H      -2.970661     -7.371718      5.940863
  H      -1.689577     -6.574588      5.028012
  H      -4.427039     -7.519748      4.030979
  H      -2.838330     -8.085362      3.455512
  H      -6.560623     -5.947099      1.689519
  H      -6.126195     -7.011658      3.021714
  H      -4.296705     -5.560366      1.036288
  H      -4.376310     -7.312367      1.349969
  H      -1.001875     -4.320910      1.338109
  H      -2.568409     -4.601162      0.606905
  H      -1.356747     -5.876625      3.106826
  H      -1.783172     -6.703737      1.584767
  C      -2.195786     -2.254786      2.231469
  C      -0.837066     -1.994250      1.917850
  C      -0.342607     -0.703417      1.752129
  C       1.097454     -0.553919      1.466496
  O       1.894815     -1.471592      1.320087
  C       1.654737      0.867669      1.309203
  O       2.054180      1.387865      0.318143
  F       1.780342      1.473688      2.538279
  C      -1.190259      0.426222      1.843788
  C      -2.521627      0.213103      2.120816
  C      -3.034438     -1.086472      2.337810
  C      -4.437356     -1.219212      2.548262
  O      -4.998325     -2.250955      2.976111
  C      -7.035147     -4.706213      3.922329
  C      -7.326526     -5.069183      5.241851
  C      -8.612966     -4.874164      5.762945
  C      -8.978433     -5.264112      7.148197
  O     -10.101715     -5.647665      7.457665
  C      -7.929998     -5.021497      8.235908
  O      -6.924116     -4.373424      8.154356
  F      -8.329320     -5.539145      9.428688
  C      -9.625858     -4.330741      4.946834
  C      -9.329455     -3.929428      3.658232
  C      -8.036136     -4.098341      3.128423
  C      -7.722705     -3.575581      1.783111
  O      -8.549268     -3.079143      1.028222
  C      -3.396610     -5.015056      6.753738
  C      -3.947209     -5.867946      7.704601
  C      -4.041250     -5.486355      9.053133
  C      -4.748438     -6.278314     10.070560
  O      -4.622395     -6.080076     11.285588
  C      -5.716401     -7.354145      9.596411
  O      -6.176814     -7.542886      8.499881
  F      -6.092063     -8.156999     10.632500
  C      -3.413168     -4.285430      9.473933
  C      -2.823328     -3.452245      8.552631
  C      -2.858263     -3.752944      7.165255
  C      -2.278934     -2.841652      6.233187
  O      -2.432130     -2.867551      4.978457
  H      -0.109573     -2.801784      1.855540
  H      -0.806175      1.436076      1.697010
  H      -3.214155      1.055231      2.185715
  H      -5.079852     -0.352579      2.298303
  H      -6.544809     -5.518085      5.852602
  H     -10.626547     -4.205694      5.361252
  H     -10.082230     -3.453708      3.027534
  H      -6.652043     -3.650345      1.484424
  H      -4.388044     -6.808406      7.381990
  H      -3.443306     -4.030758     10.532978
  H      -2.365076     -2.512837      8.870713
  H      -1.629455     -2.045858      6.641832
  N      -5.069270     -3.310745      5.278212
  H      -5.688018     -2.752115      5.866264
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.241396970441
  N      -2.693788     -3.534465      2.393628
  C      -2.044130     -4.562690      1.580058
  C      -2.077268     -5.898831      2.278454
  N      -3.414741     -6.126788      2.842363
  C      -4.447595     -6.315010      1.814052
  C      -5.803024     -6.119319      2.455081
  N      -5.749856     -4.994722      3.388675
  Mo     -4.100635     -4.072488      4.056092
  N      -3.375510     -5.375935      5.402439
  C      -2.799124     -6.686234      5.114401
  C      -3.408532     -7.212283      3.836144
  H      -2.988355     -7.383862      5.942493
  H      -1.700810     -6.594451      5.029636
  H      -4.444893     -7.514842      4.028726
  H      -2.859837     -8.091502      3.454348
  H      -6.562594     -5.951071      1.674541
  H      -6.134313     -7.019334      3.007180
  H      -4.298800     -5.555692      1.036073
  H      -4.368254     -7.310433      1.341607
  H      -0.996198     -4.332433      1.348835
  H      -2.556426     -4.616203      0.601289
  H      -1.362346     -5.885410      3.112023
  H      -1.791833     -6.718230      1.593536
  C      -2.196666     -2.267043      2.230095
  C      -0.839560     -2.004447      1.911146
  C      -0.346074     -0.711428      1.763530
  C       1.092139     -0.554436      1.475505
  O       1.892526     -1.466357      1.312460
  C       1.647187      0.871052      1.344653
  O       1.973331      1.440031      0.353431
  F       1.745188      1.465762      2.581273
  C      -1.190312      0.417944      1.878777
  C      -2.521836      0.202842      2.154076
  C      -3.035037     -1.099754      2.349325
  C      -4.439633     -1.236369      2.544899
  O      -5.008179     -2.277317      2.940025
  C      -7.042381     -4.702123      3.908483
  C      -7.339254     -5.057475      5.229034
  C      -8.625509     -4.850026      5.748476
  C      -9.002905     -5.235366      7.131691
  O     -10.143532     -5.554887      7.448802
  C      -7.939138     -5.057261      8.220188
  O      -6.915761     -4.435604      8.153323
  F      -8.344558     -5.603559      9.396627
  C      -9.631020     -4.300921      4.927452
  C      -9.330432     -3.910490      3.636524
  C      -8.038598     -4.092363      3.108748
  C      -7.721243     -3.580375      1.760090
  O      -8.542263     -3.074236      1.006096
  C      -3.387975     -5.013615      6.755959
  C      -3.934481     -5.858700      7.716175
  C      -4.024790     -5.468269      9.062167
  C      -4.733992     -6.245831     10.089481
  O      -4.619322     -6.022826     11.301638
  C      -5.665187     -7.362365      9.636014
  O      -6.111719     -7.593570      8.541987
  F      -6.014249     -8.156499     10.686697
  C      -3.387476     -4.267766      9.471752
  C      -2.796761     -3.444633      8.542343
  C      -2.843700     -3.749718      7.155992
  C      -2.273121     -2.838277      6.218660
  O      -2.434261     -2.866573      4.965759
  H      -0.113800     -2.811534      1.830374
  H      -0.805385      1.429228      1.746541
  H      -3.212751      1.044633      2.230840
  H      -5.077014     -0.362129      2.309177
  H      -6.559913     -5.509213      5.839717
  H     -10.630338     -4.165841      5.340995
  H     -10.078192     -3.433134      3.001661
  H      -6.647779     -3.645598      1.469800
  H      -4.381339     -6.798925      7.403527
  H      -3.409770     -4.006760     10.529082
  H      -2.330873     -2.507082      8.853144
  H      -1.627708     -2.036312      6.621931
  N      -5.068498     -3.310641      5.263000
  H      -5.682303     -2.758051      5.862062
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.241862914597
  N      -2.697590     -3.542068      2.389352
  C      -2.043546     -4.569735      1.579204
  C      -2.081170     -5.904855      2.279594
  N      -3.419974     -6.125329      2.844393
  C      -4.449734     -6.312081      1.810989
  C      -5.807032     -6.121934      2.448681
  N      -5.755100     -5.001935      3.387250
  Mo     -4.097372     -4.086306      4.052459
  N      -3.369268     -5.384745      5.406868
  C      -2.802983     -6.698594      5.114432
  C      -3.417882     -7.215775      3.834742
  H      -2.997602     -7.398059      5.939867
  H      -1.704201     -6.614738      5.028629
  H      -4.455629     -7.512790      4.027388
  H      -2.874970     -8.096365      3.448234
  H      -6.563492     -5.949977      1.666004
  H      -6.139380     -7.024962      2.994976
  H      -4.301292     -5.546539      1.038825
  H      -4.363024     -7.304377      1.334106
  H      -0.993937     -4.340351      1.355415
  H      -2.550513     -4.623944      0.597704
  H      -1.365714     -5.893838      3.112726
  H      -1.802340     -6.727313      1.596087
  C      -2.202820     -2.273619      2.231202
  C      -0.849579     -2.004895      1.901214
  C      -0.360401     -0.708948      1.768184
  C       1.074398     -0.543171      1.469469
  O       1.876896     -1.449217      1.285011
  C       1.623034      0.886673      1.363840
  O       1.939102      1.477195      0.381835
  F       1.816320      1.420373      2.616486
  C      -1.203893      0.417682      1.909661
  C      -2.533700      0.197028      2.189626
  C      -3.043555     -1.109352      2.366951
  C      -4.448217     -1.252039      2.555386
  O      -5.019060     -2.303435      2.920297
  C      -7.046424     -4.700549      3.902424
  C      -7.351823     -5.046136      5.224322
  C      -8.639508     -4.827043      5.738232
  C      -9.030447     -5.196853      7.121032
  O     -10.177664     -5.492476      7.437956
  C      -7.960833     -5.076826      8.212693
  O      -6.935879     -4.455138      8.173869
  F      -8.362025     -5.681941      9.360715
  C      -9.637960     -4.278820      4.907482
  C      -9.330561     -3.903640      3.613327
  C      -8.038022     -4.097064      3.092177
  C      -7.716343     -3.604032      1.737651
  O      -8.531192     -3.089223      0.982830
  C      -3.370823     -5.016799      6.758322
  C      -3.909368     -5.857634      7.726855
  C      -3.997831     -5.459260      9.070509
  C      -4.710800     -6.226432     10.102014
  O      -4.650435     -5.951825     11.307882
  C      -5.624398     -7.359824      9.656611
  O      -6.043732     -7.622642      8.558922
  F      -6.009300     -8.116247     10.722361
  C      -3.358838     -4.256126      9.471138
  C      -2.767154     -3.441275      8.534884
  C      -2.823761     -3.751294      7.149375
  C      -2.261482     -2.839736      6.207073
  O      -2.432367     -2.868706      4.954713
  H      -0.123288     -2.808934      1.799657
  H      -0.820950      1.431234      1.789385
  H      -3.225296      1.036697      2.281393
  H      -5.083713     -0.372165      2.337150
  H      -6.576084     -5.498186      5.839380
  H     -10.637576     -4.134322      5.316871
  H     -10.073412     -3.429840      2.970117
  H      -6.639431     -3.657747      1.458773
  H      -4.359866     -6.799085      7.422004
  H      -3.376954     -3.989046     10.527025
  H      -2.296682     -2.503958      8.839043
  H      -1.617496     -2.034811      6.606135
  N      -5.065540     -3.314479      5.260000
  H      -5.674599     -2.771915      5.873488
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.241822659111
  N      -2.693143     -3.550041      2.389119
  C      -2.034689     -4.580772      1.585601
  C      -2.085108     -5.914737      2.287204
  N      -3.428027     -6.124378      2.847415
  C      -4.453833     -6.305116      1.808665
  C      -5.812369     -6.113866      2.442333
  N      -5.758756     -4.998552      3.385924
  Mo     -4.094000     -4.096126      4.050258
  N      -3.368945     -5.390022      5.408355
  C      -2.815829     -6.709734      5.115454
  C      -3.435112     -7.218575      3.834647
  H      -3.020235     -7.409263      5.938777
  H      -1.715801     -6.637644      5.033169
  H      -4.475269     -7.507257      4.027495
  H      -2.899682     -8.102677      3.445831
  H      -6.565084     -5.936686      1.656822
  H      -6.149228     -7.019336      2.981823
  H      -4.300980     -5.535375      1.041469
  H      -4.366374     -7.295373      1.327344
  H      -0.981793     -4.358554      1.371279
  H      -2.532549     -4.633721      0.599111
  H      -1.372579     -5.908978      3.123071
  H      -1.810780     -6.740525      1.605397
  C      -2.202390     -2.279383      2.231984
  C      -0.851471     -2.003669      1.896437
  C      -0.366276     -0.705163      1.774378
  C       1.067479     -0.531817      1.473632
  O       1.872655     -1.432626      1.274808
  C       1.608288      0.901571      1.380743
  O       1.883243      1.517606      0.401641
  F       1.844860      1.406519      2.637498
  C      -1.211026      0.418383      1.931887
  C      -2.539670      0.191748      2.213698
  C      -3.046263     -1.117478      2.378914
  C      -4.451625     -1.263601      2.560853
  O      -5.024679     -2.322206      2.901241
  C      -7.050106     -4.692273      3.896751
  C      -7.362022     -5.032211      5.218640
  C      -8.649636     -4.803784      5.729028
  C      -9.048653     -5.165545      7.109898
  O     -10.204299     -5.427190      7.429066
  C      -7.975810     -5.096949      8.201918
  O      -6.950408     -4.474890      8.187778
  F      -8.373924     -5.752856      9.322944
  C      -9.642769     -4.250860      4.893695
  C      -9.329774     -3.883829      3.598332
  C      -8.036911     -4.087213      3.081321
  C      -7.711430     -3.599146      1.725535
  O      -8.537843     -3.151919      0.939881
  C      -3.363234     -5.018628      6.758478
  C      -3.895301     -5.856512      7.733631
  C      -3.976349     -5.453562      9.076467
  C      -4.688069     -6.213768     10.112840
  O      -4.656621     -5.906572     11.312472
  C      -5.577605     -7.371454      9.680966
  O      -5.980733     -7.666061      8.585442
  F      -5.970902     -8.104420     10.761066
  C      -3.340066     -4.245696      9.469025
  C      -2.752679     -3.434534      8.526815
  C      -2.813662     -3.752187      7.142516
  C      -2.251523     -2.844558      6.196414
  O      -2.425125     -2.876309      4.943348
  H      -0.122353     -2.803640      1.783172
  H      -0.829803      1.434277      1.821257
  H      -3.233465      1.029180      2.315713
  H      -5.085012     -0.379390      2.353319
  H      -6.590338     -5.489290      5.836422
  H     -10.642411     -4.097783      5.301042
  H     -10.068151     -3.407543      2.951105
  H      -6.647204     -3.722488      1.421398
  H      -4.347459     -6.800100      7.434682
  H      -3.355107     -3.973505     10.524110
  H      -2.279666     -2.495914      8.824928
  H      -1.604592     -2.041191      6.593398
  N      -5.056897     -3.312332      5.254577
  H      -5.660129     -2.776364      5.879210
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.242340397026
  N      -2.686799     -3.555396      2.390804
  C      -2.021731     -4.589898      1.596931
  C      -2.082647     -5.921948      2.301104
  N      -3.430487     -6.126246      2.852599
  C      -4.451259     -6.305639      1.808906
  C      -5.812236     -6.111919      2.436765
  N      -5.760465     -4.996115      3.380145
  Mo     -4.095815     -4.099141      4.048285
  N      -3.377486     -5.388588      5.410429
  C      -2.829861     -6.711817      5.122883
  C      -3.445899     -7.219865      3.840471
  H      -3.042808     -7.409285      5.945926
  H      -1.728838     -6.646122      5.047794
  H      -4.487925     -7.504236      4.030511
  H      -2.912493     -8.106487      3.454651
  H      -6.561663     -5.935420      1.647756
  H      -6.152165     -7.017508      2.974380
  H      -4.293303     -5.536531      1.042169
  H      -4.363784     -7.296359      1.328043
  H      -0.965997     -4.372300      1.391748
  H      -2.509427     -4.644344      0.605345
  H      -1.376095     -5.917309      3.142119
  H      -1.805695     -6.750154      1.622838
  C      -2.200556     -2.283656      2.228176
  C      -0.849837     -2.004617      1.893200
  C      -0.367538     -0.705136      1.769363
  C       1.067291     -0.529149      1.473378
  O       1.874737     -1.428336      1.276123
  C       1.602473      0.905521      1.372232
  O       1.864000      1.520824      0.388825
  F       1.864076      1.407508      2.624972
  C      -1.215360      0.416762      1.923156
  C      -2.543853      0.186876      2.203599
  C      -3.047701     -1.123124      2.371009
  C      -4.453935     -1.270688      2.548220
  O      -5.027739     -2.329923      2.883808
  C      -7.052374     -4.690375      3.889218
  C      -7.365798     -5.037940      5.208181
  C      -8.651738     -4.808486      5.720319
  C      -9.049015     -5.181691      7.097457
  O     -10.211100     -5.405806      7.423970
  C      -7.971790     -5.135550      8.185252
  O      -6.943412     -4.518583      8.174175
  F      -8.370774     -5.800843      9.300791
  C      -9.642918     -4.242878      4.890389
  C      -9.327944     -3.866158      3.598246
  C      -8.035807     -4.071856      3.079204
  C      -7.708262     -3.567773      1.729341
  O      -8.526083     -3.070669      0.964339
  C      -3.374427     -5.014142      6.759971
  C      -3.905218     -5.851023      7.737101
  C      -3.984330     -5.446045      9.079936
  C      -4.690887     -6.204940     10.121059
  O      -4.641475     -5.902402     11.321521
  C      -5.543056     -7.397752      9.707153
  O      -5.944414     -7.720250      8.619175
  F      -5.899159     -8.133981     10.798834
  C      -3.353791     -4.233535      9.468442
  C      -2.770793     -3.421873      8.524010
  C      -2.827068     -3.745951      7.140916
  C      -2.259393     -2.843114      6.193752
  O      -2.426013     -2.879344      4.939400
  H      -0.117594     -2.802345      1.783048
  H      -0.836013      1.433593      1.811697
  H      -3.240457      1.022752      2.303028
  H      -5.086629     -0.386226      2.337758
  H      -6.596326     -5.504278      5.822643
  H     -10.641776     -4.087741      5.299603
  H     -10.063844     -3.379196      2.955736
  H      -6.636265     -3.650841      1.439584
  H      -4.353480     -6.797237      7.440265
  H      -3.370360     -3.958065     10.522895
  H      -2.300098     -2.480810      8.819436
  H      -1.611455     -2.040886      6.591443
  N      -5.056373     -3.308521      5.244334
  H      -5.658550     -2.773908      5.870598
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.242524611223
  N      -2.681248     -3.549638      2.403933
  C      -2.010574     -4.583096      1.614163
  C      -2.077806     -5.916181      2.315128
  N      -3.429194     -6.118337      2.859954
  C      -4.444212     -6.294789      1.809622
  C      -5.808684     -6.102127      2.430913
  N      -5.759482     -4.990841      3.379336
  Mo     -4.093421     -4.098427      4.057433
  N      -3.381688     -5.393552      5.419901
  C      -2.839600     -6.718039      5.130042
  C      -3.450574     -7.218223      3.841996
  H      -3.062067     -7.418392      5.948134
  H      -1.737836     -6.658971      5.063513
  H      -4.493613     -7.502293      4.026200
  H      -2.916721     -8.102877      3.452828
  H      -6.553536     -5.921502      1.638278
  H      -6.152855     -7.010631      2.961075
  H      -4.281046     -5.524048      1.045518
  H      -4.354348     -7.284454      1.327581
  H      -0.952841     -4.365629      1.416788
  H      -2.490675     -4.635937      0.618816
  H      -1.375055     -5.917385      3.159210
  H      -1.800840     -6.742826      1.635391
  C      -2.199491     -2.278893      2.232984
  C      -0.851704     -2.000931      1.887018
  C      -0.371638     -0.701993      1.750885
  C       1.061097     -0.526623      1.444981
  O       1.870155     -1.426215      1.257302
  C       1.595342      0.907533      1.338075
  O       1.829772      1.528915      0.351777
  F       1.878549      1.406965      2.586669
  C      -1.219679      0.419967      1.903559
  C      -2.545996      0.190177      2.193868
  C      -3.047598     -1.119440      2.372011
  C      -4.452679     -1.267141      2.555556
  O      -5.027229     -2.324939      2.894615
  C      -7.051479     -4.683818      3.886231
  C      -7.368374     -5.027752      5.205473
  C      -8.654737     -4.794916      5.714741
  C      -9.052764     -5.165827      7.092024
  O     -10.215114     -5.383711      7.421939
  C      -7.972172     -5.136108      8.176127
  O      -6.945479     -4.516462      8.169634
  F      -8.363644     -5.821060      9.282264
  C      -9.643177     -4.227888      4.882265
  C      -9.325427     -3.857741      3.588673
  C      -8.033365     -4.069938      3.071952
  C      -7.706724     -3.585823      1.714791
  O      -8.520042     -3.075532      0.954102
  C      -3.378416     -5.020903      6.770709
  C      -3.907184     -5.860170      7.747056
  C      -3.985931     -5.457548      9.091093
  C      -4.689856     -6.219836     10.131821
  O      -4.646168     -5.914629     11.331848
  C      -5.536802     -7.415039      9.716069
  O      -5.927521     -7.744149      8.626263
  F      -5.895827     -8.151066     10.807398
  C      -3.355017     -4.245944      9.481280
  C      -2.771761     -3.433404      8.537617
  C      -2.830489     -3.754064      7.153970
  C      -2.260775     -2.850677      6.208874
  O      -2.425546     -2.881172      4.953499
  H      -0.119930     -2.798949      1.775411
  H      -0.842226      1.436097      1.782052
  H      -3.243194      1.025361      2.291520
  H      -5.084354     -0.381097      2.348670
  H      -6.600419     -5.492045      5.822965
  H     -10.642155     -4.069420      5.289011
  H     -10.060066     -3.374797      2.942158
  H      -6.635169     -3.672703      1.426055
  H      -4.353961     -6.806004      7.448775
  H      -3.370767     -3.972170     10.535877
  H      -2.300021     -2.493617      8.833938
  H      -1.610473     -2.052396      6.610224
  N      -5.057997     -3.310960      5.254160
  H      -5.661543     -2.787748      5.889297
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.242766754483
  N      -2.669325     -3.549368      2.420802
  C      -1.987224     -4.585585      1.644205
  C      -2.070643     -5.918337      2.343505
  N      -3.429385     -6.112600      2.874428
  C      -4.433506     -6.283699      1.812029
  C      -5.803665     -6.089390      2.421532
  N      -5.757885     -4.984289      3.376329
  Mo     -4.088702     -4.103099      4.068245
  N      -3.389570     -5.402650      5.434070
  C      -2.860307     -6.732039      5.144821
  C      -3.464342     -7.220174      3.848926
  H      -3.101070     -7.434131      5.956263
  H      -1.757211     -6.687588      5.092890
  H      -4.510005     -7.499924      4.024061
  H      -2.932350     -8.104042      3.456194
  H      -6.540127     -5.903125      1.622290
  H      -6.155908     -7.001102      2.941007
  H      -4.259886     -5.511547      1.051475
  H      -4.340855     -7.272508      1.329312
  H      -0.925074     -4.373177      1.465093
  H      -2.449104     -4.637871      0.640104
  H      -1.376737     -5.928141      3.194738
  H      -1.793292     -6.745336      1.664749
  C      -2.196489     -2.278256      2.235702
  C      -0.852781     -1.996271      1.876570
  C      -0.379649     -0.696443      1.726698
  C       1.050432     -0.517096      1.410998
  O       1.861391     -1.414035      1.219741
  C       1.573987      0.918304      1.280175
  O       1.742336      1.547529      0.285284
  F       1.927183      1.412400      2.511999
  C      -1.231031      0.422970      1.879325
  C      -2.553568      0.188831      2.182210
  C      -3.048976     -1.121731      2.371992
  C      -4.453155     -1.270999      2.560678
  O      -5.028796     -2.328122      2.898943
  C      -7.050446     -4.673472      3.877809
  C      -7.378033     -5.025684      5.191953
  C      -8.664311     -4.785202      5.697173
  C      -9.068463     -5.165134      7.069313
  O     -10.234236     -5.362826      7.401046
  C      -7.986703     -5.177591      8.151631
  O      -6.966633     -4.547745      8.169833
  F      -8.367100     -5.917017      9.225870
  C      -9.643771     -4.201252      4.865616
  C      -9.315513     -3.823055      3.577031
  C      -8.022626     -4.042337      3.065107
  C      -7.686521     -3.546280      1.714320
  O      -8.492268     -3.016601      0.959182
  C      -3.385189     -5.029712      6.784965
  C      -3.909074     -5.869355      7.764321
  C      -3.986666     -5.464360      9.107958
  C      -4.681965     -6.228682     10.153181
  O      -4.659262     -5.901765     11.348243
  C      -5.501415     -7.446150      9.748577
  O      -5.862556     -7.811112      8.660228
  F      -5.869528     -8.162851     10.850795
  C      -3.360839     -4.248972      9.494508
  C      -2.778834     -3.438013      8.549033
  C      -2.837839     -3.761915      7.166132
  C      -2.262282     -2.862010      6.221597
  O      -2.421771     -2.889757      4.964988
  H      -0.117977     -2.791059      1.763687
  H      -0.858847      1.439503      1.746068
  H      -3.254285      1.021009      2.278784
  H      -5.083232     -0.382469      2.358442
  H      -6.617454     -5.501494      5.809563
  H     -10.642670     -4.035564      5.269102
  H     -10.041978     -3.326768      2.931683
  H      -6.615167     -3.639031      1.427975
  H      -4.352790     -6.817003      7.468602
  H      -3.376788     -3.972718     10.548277
  H      -2.307923     -2.497184      8.842446
  H      -1.608730     -2.068194      6.626287
  N      -5.056678     -3.313741      5.262112
  H      -5.661425     -2.810228      5.912057
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.243046164387
  N      -2.658272     -3.547929      2.436695
  C      -1.962534     -4.588578      1.676630
  C      -2.064019     -5.920850      2.374397
  N      -3.430669     -6.108427      2.888343
  C      -4.422754     -6.272176      1.813061
  C      -5.798537     -6.074567      2.410240
  N      -5.755117     -4.977517      3.373126
  Mo     -4.084490     -4.107211      4.079485
  N      -3.400821     -5.413184      5.446332
  C      -2.885426     -6.748384      5.158885
  C      -3.481113     -7.223515      3.854683
  H      -3.145708     -7.451476      5.963419
  H      -1.781173     -6.719684      5.122708
  H      -4.529773     -7.498257      4.019333
  H      -2.950905     -8.106544      3.458221
  H      -6.526271     -5.879769      1.604774
  H      -6.160364     -6.989395      2.917767
  H      -4.236659     -5.499413      1.056065
  H      -4.329192     -7.260546      1.329751
  H      -0.895614     -4.382736      1.520574
  H      -2.401506     -4.641151      0.662114
  H      -1.381236     -5.938747      3.234488
  H      -1.783505     -6.748105      1.697339
  C      -2.194959     -2.275338      2.236536
  C      -0.855251     -1.986923      1.865078
  C      -0.390611     -0.685800      1.700327
  C       1.035998     -0.502353      1.371300
  O       1.851497     -1.396959      1.188168
  C       1.553283      0.934030      1.233105
  O       1.657784      1.580306      0.240081
  F       1.994896      1.401684      2.445592
  C      -1.246451      0.430152      1.853500
  C      -2.564520      0.189934      2.169783
  C      -3.052642     -1.121779      2.372011
  C      -4.456302     -1.271516      2.568256
  O      -5.031993     -2.326821      2.910229
  C      -7.049457     -4.663692      3.867166
  C      -7.386494     -5.019846      5.177492
  C      -8.672046     -4.769252      5.678918
  C      -9.079285     -5.153029      7.048274
  O     -10.247234     -5.329221      7.385072
  C      -7.993781     -5.203467      8.125432
  O      -6.978275     -4.567628      8.161174
  F      -8.364467     -5.984580      9.173042
  C      -9.643468     -4.171852      4.847761
  C      -9.306385     -3.791470      3.562328
  C      -8.013373     -4.020053      3.054311
  C      -7.670167     -3.520709      1.705939
  O      -8.470719     -2.981140      0.952340
  C      -3.395149     -5.041059      6.797542
  C      -3.915165     -5.880621      7.779900
  C      -3.986714     -5.474606      9.123814
  C      -4.669892     -6.241010     10.175963
  O      -4.648921     -5.902538     11.368085
  C      -5.464596     -7.479561      9.787093
  O      -5.803174     -7.879228      8.703808
  F      -5.836263     -8.176745     10.901784
  C      -3.365350     -4.255624      9.506143
  C      -2.787257     -3.444869      8.558645
  C      -2.846852     -3.772351      7.176642
  C      -2.264190     -2.876984      6.232480
  O      -2.417282     -2.903277      4.974816
  H      -0.115862     -2.776966      1.751733
  H      -0.881198      1.447523      1.707269
  H      -3.269865      1.018406      2.266003
  H      -5.085782     -0.381924      2.366926
  H      -6.632742     -5.504057      5.797181
  H     -10.642229     -3.997645      5.248190
  H     -10.025929     -3.285412      2.916752
  H      -6.602347     -3.634053      1.414622
  H      -4.358286     -6.829266      7.487097
  H      -3.379735     -3.977666     10.559554
  H      -2.317193     -2.502572      8.848942
  H      -1.606654     -2.087641      6.639731
  N      -5.054249     -3.319232      5.271997
  H      -5.662122     -2.841972      5.938517
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.243312544953
  N      -2.650123     -3.543461      2.452981
  C      -1.936613     -4.587394      1.712569
  C      -2.054292     -5.919610      2.409058
  N      -3.428704     -6.105002      2.902746
  C      -4.407544     -6.258336      1.813406
  C      -5.789436     -6.058808      2.397031
  N      -5.749023     -4.972493      3.371394
  Mo     -4.079763     -4.110277      4.094150
  N      -3.414179     -5.425852      5.460309
  C      -2.911910     -6.766624      5.173777
  C      -3.497007     -7.227203      3.860111
  H      -3.190765     -7.470684      5.971071
  H      -1.806950     -6.752067      5.152271
  H      -4.549224     -7.495867      4.011073
  H      -2.968398     -8.109558      3.460289
  H      -6.507828     -5.851798      1.586166
  H      -6.161483     -6.976894      2.891234
  H      -4.208155     -5.483376      1.062301
  H      -4.312631     -7.245232      1.327361
  H      -0.865084     -4.385087      1.586212
  H      -2.347657     -4.641741      0.686585
  H      -1.384800     -5.942012      3.279502
  H      -1.765685     -6.746556      1.735028
  C      -2.194434     -2.269513      2.241928
  C      -0.859120     -1.975019      1.857114
  C      -0.402341     -0.672716      1.679032
  C       1.020636     -0.486211      1.336710
  O       1.834543     -1.379468      1.139370
  C       1.527512      0.949702      1.162746
  O       1.545526      1.600927      0.167129
  F       2.079365      1.407325      2.331905
  C      -1.261675      0.440089      1.834571
  C      -2.575139      0.194189      2.164760
  C      -3.056362     -1.118337      2.378289
  C      -4.459804     -1.267386      2.583520
  O      -5.034180     -2.320136      2.932924
  C      -7.045996     -4.655475      3.855922
  C      -7.392410     -5.014064      5.163023
  C      -8.678137     -4.753683      5.659354
  C      -9.089788     -5.138991      7.026692
  O     -10.259181     -5.296473      7.366320
  C      -8.002765     -5.209633      8.102717
  O      -6.991037     -4.568990      8.149303
  F      -8.366120     -6.017958      9.131435
  C      -9.641433     -4.146901      4.826576
  C      -9.295661     -3.766575      3.543698
  C      -8.002095     -4.003083      3.040723
  C      -7.650376     -3.502827      1.694317
  O      -8.444881     -2.956013      0.939725
  C      -3.405958     -5.056470      6.812176
  C      -3.923793     -5.896447      7.795675
  C      -3.986644     -5.492971      9.140882
  C      -4.658340     -6.262071     10.198865
  O      -4.633100     -5.918651     11.389702
  C      -5.443283     -7.509649      9.820119
  O      -5.761531     -7.934337      8.740099
  F      -5.830491     -8.186495     10.942509
  C      -3.364965     -4.273650      9.521412
  C      -2.789854     -3.462134      8.573327
  C      -2.852763     -3.788633      7.191295
  C      -2.264721     -2.895871      6.248411
  O      -2.413334     -2.920221      4.990164
  H      -0.116190     -2.760910      1.740374
  H      -0.903585      1.458086      1.675977
  H      -3.284398      1.019319      2.262208
  H      -5.089997     -0.378419      2.380557
  H      -6.645271     -5.504737      5.785809
  H     -10.640803     -3.965545      5.222601
  H     -10.008758     -3.253754      2.896206
  H      -6.585808     -3.635877      1.399712
  H      -4.370514     -6.843971      7.504848
  H      -3.374864     -3.997368     10.575392
  H      -2.318184     -2.520248      8.862764
  H      -1.605015     -2.108895      6.657137
  N      -5.052717     -3.328761      5.287739
  H      -5.667594     -2.884603      5.970489
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.243626647933
  N      -2.648573     -3.541168      2.460273
  C      -1.913298     -4.588549      1.745535
  C      -2.044729     -5.919201      2.444699
  N      -3.426186     -6.104953      2.916671
  C      -4.391484     -6.247131      1.813277
  C      -5.779629     -6.046517      2.382466
  N      -5.743164     -4.970859      3.368801
  Mo     -4.076275     -4.113408      4.106352
  N      -3.429106     -5.437482      5.474356
  C      -2.939648     -6.783974      5.189403
  C      -3.514128     -7.231331      3.867015
  H      -3.235239     -7.487384      5.980956
  H      -1.834368     -6.782076      5.179487
  H      -4.570374     -7.491489      4.002993
  H      -2.988306     -8.115005      3.466341
  H      -6.488209     -5.826919      1.566693
  H      -6.161577     -6.966974      2.864533
  H      -4.179324     -5.468690      1.069658
  H      -4.293789     -7.231866      1.323432
  H      -0.837957     -4.386544      1.654438
  H      -2.292136     -4.648784      0.707936
  H      -1.389654     -5.939840      3.326156
  H      -1.744263     -6.747429      1.777403
  C      -2.198938     -2.266645      2.240050
  C      -0.868520     -1.966982      1.840365
  C      -0.419172     -0.663703      1.649608
  C       1.000487     -0.474617      1.295663
  O       1.819190     -1.366345      1.110195
  C       1.504566      0.960794      1.109716
  O       1.457764      1.624990      0.123132
  F       2.145461      1.396004      2.239960
  C      -1.280742      0.446518      1.808487
  C      -2.589915      0.195698      2.151937
  C      -3.064100     -1.117192      2.376772
  C      -4.466991     -1.265092      2.592776
  O      -5.038504     -2.314798      2.952798
  C      -7.042177     -4.649061      3.844024
  C      -7.398342     -5.016770      5.145957
  C      -8.684281     -4.748459      5.638493
  C      -9.102188     -5.139521      7.002406
  O     -10.272152     -5.288075      7.341118
  C      -8.014561     -5.228627      8.079729
  O      -7.007484     -4.582295      8.141235
  F      -8.375057     -6.060796      9.088998
  C      -9.638711     -4.128946      4.806355
  C      -9.283400     -3.740164      3.528691
  C      -7.988815     -3.980041      3.030509
  C      -7.623680     -3.458744      1.695181
  O      -8.410557     -2.899427      0.942064
  C      -3.415399     -5.068660      6.825821
  C      -3.930542     -5.906959      7.811998
  C      -3.984536     -5.504408      9.157784
  C      -4.646218     -6.273371     10.222290
  O      -4.617376     -5.924072     11.411613
  C      -5.420144     -7.530848      9.854444
  O      -5.711043     -7.983463      8.777791
  F      -5.830658     -8.182734     10.982925
  C      -3.358671     -4.285982      9.534783
  C      -2.784824     -3.476548      8.584730
  C      -2.854137     -3.802098      7.202596
  C      -2.263367     -2.912247      6.259403
  O      -2.410911     -2.937840      5.000913
  H      -0.123288     -2.749506      1.717522
  H      -0.929626      1.464905      1.639023
  H      -3.302223      1.018041      2.251142
  H      -5.098948     -0.377813      2.387795
  H      -6.658481     -5.519351      5.767904
  H     -10.638533     -3.942137      5.198911
  H      -9.988535     -3.214267      2.882885
  H      -6.558408     -3.594653      1.404237
  H      -4.382729     -6.853398      7.525804
  H      -3.361598     -4.010842     10.589146
  H      -2.308904     -2.536169      8.872436
  H      -1.603385     -2.124395      6.666118
  N      -5.052660     -3.337649      5.300679
  H      -5.677700     -2.930098      5.997095
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.243995595228
  N      -2.650703     -3.537779      2.462755
  C      -1.891513     -4.587274      1.776307
  C      -2.035639     -5.916118      2.478621
  N      -3.423150     -6.104049      2.928171
  C      -4.375008     -6.230603      1.811012
  C      -5.769139     -6.030325      2.364951
  N      -5.736811     -4.968235      3.366909
  Mo     -4.071900     -4.116288      4.118904
  N      -3.443380     -5.449868      5.488372
  C      -2.967509     -6.801742      5.201923
  C      -3.532157     -7.234157      3.870811
  H      -3.278948     -7.504915      5.987295
  H      -1.862175     -6.811922      5.201139
  H      -4.592741     -7.483286      3.991344
  H      -3.011188     -8.120966      3.470307
  H      -6.466736     -5.794268      1.544733
  H      -6.162049     -6.953830      2.832045
  H      -4.150222     -5.444594      1.079537
  H      -4.273771     -7.210686      1.312526
  H      -0.813729     -4.383820      1.724202
  H      -2.235568     -4.654048      0.727547
  H      -1.395095     -5.931744      3.370870
  H      -1.721333     -6.745927      1.819461
  C      -2.205264     -2.262761      2.238331
  C      -0.880257     -1.958457      1.822321
  C      -0.436097     -0.654038      1.625997
  C       0.980326     -0.463505      1.259973
  O       1.799778     -1.354563      1.073170
  C       1.482831      0.970662      1.059272
  O       1.365849      1.648374      0.087114
  F       2.218698      1.381939      2.137686
  C      -1.297171      0.454620      1.794171
  C      -2.602780      0.199649      2.149483
  C      -3.071294     -1.113779      2.379591
  C      -4.473038     -1.260116      2.607385
  O      -5.041195     -2.308338      2.974495
  C      -7.037833     -4.642884      3.833242
  C      -7.401725     -5.014647      5.132185
  C      -8.689225     -4.742701      5.619814
  C      -9.113085     -5.132458      6.982212
  O     -10.283078     -5.272949      7.320856
  C      -8.024286     -5.231826      8.061028
  O      -7.017618     -4.585871      8.129874
  F      -8.385534     -6.075129      9.059412
  C      -9.637541     -4.118749      4.784930
  C      -9.275517     -3.728480      3.509292
  C      -7.979338     -3.969679      3.016643
  C      -7.606050     -3.442795      1.685544
  O      -8.387339     -2.877190      0.931308
  C      -3.421453     -5.081922      6.839628
  C      -3.935718     -5.917564      7.828000
  C      -3.978933     -5.518009      9.175339
  C      -4.638202     -6.282180     10.244467
  O      -4.604840     -5.928414     11.432799
  C      -5.408599     -7.544545      9.885985
  O      -5.673373     -8.021235      8.812583
  F      -5.848644     -8.169810     11.017413
  C      -3.343831     -4.302934      9.549615
  C      -2.770515     -3.496111      8.597407
  C      -2.848667     -3.818665      7.214522
  C      -2.256685     -2.931233      6.271297
  O      -2.406133     -2.959412      5.011955
  H      -0.134762     -2.738334      1.686649
  H      -0.951310      1.473688      1.619942
  H      -3.316392      1.020238      2.254268
  H      -5.106584     -0.373268      2.405873
  H      -6.666405     -5.523674      5.754385
  H     -10.638608     -3.929622      5.173436
  H      -9.976077     -3.199384      2.860968
  H      -6.538584     -3.574641      1.400990
  H      -4.396129     -6.861559      7.546432
  H      -3.338145     -4.029769     10.604554
  H      -2.286989     -2.559225      8.884296
  H      -1.595749     -2.142656      6.674304
  N      -5.049357     -3.345600      5.316013
  H      -5.686148     -2.978480      6.024683
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.244365495476
  N      -2.652273     -3.532197      2.464224
  C      -1.867168     -4.582362      1.808994
  C      -2.024939     -5.909184      2.513942
  N      -3.418421     -6.099279      2.939489
  C      -4.355900     -6.207203      1.808282
  C      -5.756392     -6.008357      2.345204
  N      -5.730190     -4.961435      3.364652
  Mo     -4.066461     -4.117527      4.132443
  N      -3.457328     -5.461252      5.504132
  C      -2.995594     -6.817612      5.213652
  C      -3.549634     -7.233576      3.873114
  H      -3.324586     -7.521526      5.991112
  H      -1.890486     -6.840709      5.223022
  H      -4.614559     -7.470563      3.977743
  H      -3.034477     -8.124671      3.474165
  H      -6.440791     -5.754473      1.519520
  H      -6.161276     -6.935830      2.793849
  H      -4.118137     -5.410288      1.093146
  H      -4.249757     -7.180358      1.297397
  H      -0.788433     -4.376060      1.797639
  H      -2.174269     -4.655703      0.749590
  H      -1.399783     -5.918789      3.417165
  H      -1.695781     -6.740696      1.863919
  C      -2.210584     -2.257463      2.236370
  C      -0.892224     -1.950771      1.799508
  C      -0.451035     -0.645787      1.599375
  C       0.961068     -0.456968      1.214688
  O       1.776195     -1.349679      1.016600
  C       1.465007      0.974773      0.999428
  O       1.274043      1.669754      0.050637
  F       2.299235      1.356791      2.012920
  C      -1.308442      0.462994      1.781311
  C      -2.610692      0.205938      2.149842
  C      -3.075155     -1.107666      2.383463
  C      -4.474540     -1.252047      2.625596
  O      -5.039850     -2.300242      2.996017
  C      -7.033063     -4.636948      3.824578
  C      -7.403009     -5.015156      5.120240
  C      -8.692845     -4.746699      5.603657
  C      -9.121356     -5.136600      6.964142
  O     -10.291094     -5.271610      7.303466
  C      -8.031571     -5.238313      8.044143
  O      -7.024098     -4.594071      8.115777
  F      -8.393537     -6.085923      9.037946
  C      -9.638225     -4.120900      4.766629
  C      -9.271374     -3.726199      3.493144
  C      -7.972516     -3.962957      3.005842
  C      -7.594809     -3.429825      1.678539
  O      -8.373861     -2.861980      0.923415
  C      -3.427695     -5.094411      6.855214
  C      -3.942517     -5.927398      7.845130
  C      -3.975862     -5.531970      9.194523
  C      -4.638885     -6.289112     10.265452
  O      -4.610267     -5.926960     11.451927
  C      -5.407902     -7.554448      9.914058
  O      -5.641395     -8.055547      8.844158
  F      -5.886544     -8.149810     11.044810
  C      -3.331313     -4.320379      9.567200
  C      -2.757753     -3.516135      8.613203
  C      -2.843253     -3.835728      7.229240
  C      -2.248234     -2.951668      6.286954
  O      -2.399489     -2.983534      5.025687
  H      -0.149321     -2.729395      1.644253
  H      -0.965933      1.482456      1.604604
  H      -3.323722      1.026101      2.261928
  H      -5.108539     -0.363339      2.434054
  H      -6.669569     -5.529014      5.740859
  H     -10.641110     -3.934487      5.151877
  H      -9.969825     -3.197051      2.842489
  H      -6.523404     -3.546835      1.403044
  H      -4.409835     -6.869212      7.567121
  H      -3.318598     -4.048771     10.622526
  H      -2.265934     -2.583487      8.900057
  H      -1.584632     -2.164407      6.686418
  N      -5.043877     -3.349552      5.332470
  H      -5.694705     -3.025137      6.049955
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.244696126470
  N      -2.646833     -3.526386      2.471744
  C      -1.835407     -4.577835      1.850913
  C      -2.012879     -5.902928      2.555972
  N      -3.414206     -6.091008      2.953502
  C      -4.334648     -6.179850      1.806613
  C      -5.742342     -5.981740      2.324919
  N      -5.723894     -4.950781      3.361805
  Mo     -4.060312     -4.118449      4.146983
  N      -3.472428     -5.472419      5.521337
  C      -3.028094     -6.833620      5.226751
  C      -3.570037     -7.231191      3.875744
  H      -3.379328     -7.538461      5.993734
  H      -1.923722     -6.874079      5.250771
  H      -4.639162     -7.455387      3.963962
  H      -3.061046     -8.126175      3.477559
  H      -6.411581     -5.710216      1.492496
  H      -6.160120     -6.913651      2.752144
  H      -4.082172     -5.372544      1.108505
  H      -4.223471     -7.145878      1.283638
  H      -0.756975     -4.370604      1.881580
  H      -2.102111     -4.656554      0.781051
  H      -1.406620     -5.910778      3.472000
  H      -1.670007     -6.736237      1.915301
  C      -2.211173     -2.252012      2.235289
  C      -0.899676     -1.942879      1.777225
  C      -0.463271     -0.637598      1.567876
  C       0.944400     -0.450063      1.164529
  O       1.756823     -1.344151      0.961537
  C       1.443006      0.979133      0.922137
  O       1.179997      1.682572     -0.003624
  F       2.358875      1.347619      1.865454
  C      -1.318661      0.470789      1.759035
  C      -2.616360      0.211583      2.143308
  C      -3.075610     -1.101924      2.385396
  C      -4.472067     -1.244811      2.642949
  O      -5.035702     -2.293088      3.014832
  C      -7.028439     -4.628646      3.816248
  C      -7.404318     -5.013959      5.108268
  C      -8.695349     -4.748008      5.588888
  C      -9.127133     -5.140224      6.947211
  O     -10.296667     -5.274599      7.286825
  C      -8.036401     -5.258124      8.025376
  O      -7.028599     -4.615763      8.106513
  F      -8.400132     -6.117693      9.008352
  C      -9.638070     -4.118032      4.751236
  C      -9.266388     -3.717399      3.480640
  C      -7.965196     -3.950755      2.997618
  C      -7.583539     -3.409564      1.674740
  O      -8.361384     -2.840055      0.919427
  C      -3.437139     -5.107043      6.872359
  C      -3.952819     -5.938393      7.863202
  C      -3.977850     -5.546867      9.214366
  C      -4.644282     -6.299072     10.285845
  O      -4.620686     -5.930134     11.470769
  C      -5.404016     -7.571820      9.940755
  O      -5.603191     -8.098726      8.876207
  F      -5.916211     -8.141509     11.069527
  C      -3.326761     -4.337752      9.586298
  C      -2.752913     -3.535234      8.631302
  C      -2.843100     -3.852840      7.246534
  C      -2.241682     -2.973708      6.305677
  O      -2.391819     -3.008076      5.042327
  H      -0.158553     -2.719399      1.605197
  H      -0.980445      1.490286      1.576112
  H      -3.329762      1.030763      2.260084
  H      -5.105483     -0.353127      2.462840
  H      -6.672727     -5.533092      5.726822
  H     -10.642138     -3.933376      5.134215
  H      -9.962374     -3.185869      2.829299
  H      -6.509444     -3.515621      1.406091
  H      -4.424892     -6.878303      7.586945
  H      -3.309525     -4.067119     10.641801
  H      -2.254661     -2.606045      8.918211
  H      -1.573631     -2.190187      6.703574
  N      -5.037726     -3.350867      5.348576
  H      -5.702822     -3.068883      6.071635
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.245056213090
  N      -2.634554     -3.515343      2.486136
  C      -1.793877     -4.565809      1.903715
  C      -1.995191     -5.890112      2.604705
  N      -3.405521     -6.074925      2.969465
  C      -4.306558     -6.140788      1.805525
  C      -5.722522     -5.945197      2.302986
  N      -5.715317     -4.934066      3.360431
  Mo     -4.051279     -4.117794      4.165890
  N      -3.485804     -5.484768      5.541649
  C      -3.060512     -6.849484      5.239694
  C      -3.587106     -7.224219      3.875753
  H      -3.439334     -7.557393      5.991054
  H      -1.957805     -6.910992      5.283905
  H      -4.660023     -7.436092      3.946166
  H      -3.083796     -8.122077      3.477205
  H      -6.373290     -5.653398      1.462628
  H      -6.154241     -6.883244      2.702039
  H      -4.038282     -5.320188      1.129167
  H      -4.189142     -7.097109      1.266814
  H      -0.717727     -4.355503      1.979520
  H      -2.015288     -4.648621      0.823599
  H      -1.411867     -5.899051      3.535300
  H      -1.637749     -6.724503      1.973587
  C      -2.207024     -2.242273      2.236700
  C      -0.904872     -1.933714      1.749547
  C      -0.473165     -0.629108      1.525377
  C       0.927261     -0.446659      1.091552
  O       1.734308     -1.344785      0.885877
  C       1.417450      0.978201      0.809925
  O       1.086775      1.681464     -0.094690
  F       2.405108      1.343350      1.676426
  C      -1.324494      0.480175      1.728489
  C      -2.615496      0.221238      2.135974
  C      -3.069852     -1.091277      2.390980
  C      -4.461112     -1.232651      2.670606
  O      -5.023240     -2.282429      3.040886
  C      -7.021931     -4.621344      3.812145
  C      -7.401661     -5.015813      5.100480
  C      -8.694965     -4.760771      5.578511
  C      -9.128290     -5.158455      6.934079
  O     -10.298237     -5.293050      7.273165
  C      -8.040680     -5.262869      8.015080
  O      -7.034858     -4.617246      8.094371
  F      -8.398008     -6.124880      8.999739
  C      -9.639177     -4.131150      4.740538
  C      -9.264731     -3.721089      3.473682
  C      -7.959654     -3.943367      2.995054
  C      -7.578035     -3.391909      1.676576
  O      -8.359120     -2.827526      0.920572
  C      -3.447376     -5.123486      6.892832
  C      -3.966788     -5.955100      7.881864
  C      -3.985889     -5.570003      9.235175
  C      -4.662225     -6.318770     10.301783
  O      -4.650451     -5.945351     11.485666
  C      -5.425346     -7.588699      9.952967
  O      -5.591983     -8.132668      8.891566
  F      -5.978230     -8.135676     11.073539
  C      -3.329906     -4.363768      9.610318
  C      -2.754631     -3.560623      8.656891
  C      -2.845321     -3.875014      7.270824
  C      -2.233515     -3.001681      6.333211
  O      -2.380673     -3.037140      5.067202
  H      -0.168442     -2.709350      1.555673
  H      -0.990147      1.498915      1.536853
  H      -3.327719      1.040425      2.259092
  H      -5.092856     -0.335758      2.510112
  H      -6.668779     -5.536477      5.716364
  H     -10.645372     -3.954713      5.121509
  H      -9.961331     -3.190791      2.822168
  H      -6.500573     -3.479111      1.415902
  H      -4.441835     -6.892509      7.603046
  H      -3.311845     -4.094977     10.666183
  H      -2.251440     -2.635043      8.946285
  H      -1.558607     -2.225246      6.731491
  N      -5.028391     -3.350274      5.370701
  H      -5.710925     -3.114930      6.095088
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.245435702646
  N      -2.616674     -3.502623      2.509819
  C      -1.748020     -4.551541      1.966430
  C      -1.975034     -5.875880      2.660561
  N      -3.395181     -6.055583      2.990351
  C      -4.274415     -6.103038      1.808364
  C      -5.699391     -5.909975      2.284159
  N      -5.705955     -4.917517      3.359454
  Mo     -4.042467     -4.117116      4.186946
  N      -3.500929     -5.497261      5.563841
  C      -3.094666     -6.865334      5.256263
  C      -3.601607     -7.216096      3.878301
  H      -3.504146     -7.576284      5.988918
  H      -1.994857     -6.950007      5.325734
  H      -4.677379     -7.418409      3.929401
  H      -3.100667     -8.113437      3.476403
  H      -6.331362     -5.600758      1.435509
  H      -6.143178     -6.853675      2.655554
  H      -3.990481     -5.273166      1.149927
  H      -4.150046     -7.052035      1.258970
  H      -0.676218     -4.336901      2.087601
  H      -1.922389     -4.637675      0.877599
  H      -1.417814     -5.889973      3.606682
  H      -1.604463     -6.711011      2.038502
  C      -2.199769     -2.231767      2.240825
  C      -0.909066     -1.925136      1.720763
  C      -0.484318     -0.621734      1.475765
  C       0.905322     -0.444914      1.003405
  O       1.705531     -1.347289      0.790998
  C       1.382307      0.974991      0.677864
  O       0.981964      1.678284     -0.198536
  F       2.442601      1.333860      1.454498
  C      -1.331674      0.488248      1.692463
  C      -2.613462      0.230055      2.128406
  C      -3.062403     -1.081154      2.399694
  C      -4.448984     -1.221771      2.700016
  O      -5.010431     -2.272891      3.067806
  C      -7.014871     -4.611488      3.805374
  C      -7.400356     -5.014771      5.089361
  C      -8.694139     -4.763470      5.565352
  C      -9.127163     -5.166584      6.919012
  O     -10.297046     -5.307358      7.257502
  C      -8.039203     -5.285848      7.995790
  O      -7.034244     -4.639889      8.082044
  F      -8.396801     -6.155999      8.974595
  C      -9.637095     -4.129338      4.728308
  C      -9.257872     -3.710267      3.466107
  C      -7.949878     -3.926595      2.991311
  C      -7.563984     -3.359010      1.680762
  O      -8.345711     -2.795997      0.924579
  C      -3.463015     -5.140446      6.915390
  C      -3.986022     -5.973914      7.901802
  C      -4.003428     -5.593556      9.256411
  C      -4.683368     -6.344509     10.319143
  O      -4.678428     -5.971058     11.502930
  C      -5.436842     -7.619672      9.967376
  O      -5.572457     -8.180493      8.910608
  F      -6.016610     -8.153039     11.081376
  C      -3.347495     -4.388525      9.635647
  C      -2.769787     -3.583754      8.685310
  C      -2.856770     -3.895727      7.298412
  C      -2.231976     -3.028237      6.364709
  O      -2.371846     -3.062104      5.096846
  H      -0.177992     -2.700452      1.507305
  H      -1.002662      1.505874      1.487544
  H      -3.324677      1.048917      2.258939
  H      -5.078806     -0.320151      2.557370
  H      -6.668876     -5.539305      5.703770
  H     -10.644308     -3.955662      5.107557
  H      -9.952263     -3.175115      2.816381
  H      -6.484460     -3.436002      1.426228
  H      -4.461542     -6.909275      7.618631
  H      -3.331416     -4.121514     10.691914
  H      -2.265353     -2.659924      8.977575
  H      -1.551119     -2.259038      6.766272
  N      -5.022658     -3.351763      5.392777
  H      -5.722821     -3.164862      6.115304
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.245800366000
  N      -2.595144     -3.485758      2.540304
  C      -1.698070     -4.530957      2.037291
  C      -1.950983     -5.856717      2.720759
  N      -3.381363     -6.031069      3.012847
  C      -4.237637     -6.063399      1.812788
  C      -5.671927     -5.874313      2.267709
  N      -5.695014     -4.901633      3.360298
  Mo     -4.033271     -4.116107      4.209278
  N      -3.514039     -5.510386      5.584489
  C      -3.125785     -6.881171      5.271487
  C      -3.609649     -7.205929      3.878624
  H      -3.567300     -7.595973      5.981922
  H      -2.030384     -6.989795      5.369671
  H      -4.687027     -7.402806      3.909552
  H      -3.106781     -8.097955      3.468593
  H      -6.285732     -5.548708      1.411738
  H      -6.124815     -6.823961      2.611077
  H      -3.939780     -5.227191      1.168679
  H      -4.106256     -7.006941      1.256321
  H      -0.633902     -4.306430      2.206499
  H      -1.821613     -4.619688      0.941307
  H      -1.424482     -5.879213      3.683777
  H      -1.567693     -6.692094      2.107625
  C      -2.191928     -2.218517      2.244064
  C      -0.916428     -1.917216      1.683387
  C      -0.498370     -0.615797      1.415811
  C       0.876236     -0.447811      0.896019
  O       1.665610     -1.356577      0.672532
  C       1.343746      0.967635      0.537614
  O       0.886225      1.679538     -0.303102
  F       2.466729      1.308383      1.228809
  C      -1.338242      0.495920      1.654676
  C      -2.607635      0.240791      2.125931
  C      -3.052796     -1.068468      2.413970
  C      -4.434172     -1.208646      2.737689
  O      -4.994546     -2.262251      3.099963
  C      -7.006953     -4.604485      3.799837
  C      -7.396753     -5.015163      5.080381
  C      -8.691649     -4.768522      5.554028
  C      -9.121621     -5.176209      6.907347
  O     -10.291449     -5.326779      7.243804
  C      -8.035581     -5.281836      7.984408
  O      -7.037328     -4.624910      8.067217
  F      -8.381958     -6.153138      8.967231
  C      -9.635068     -4.135308      4.716868
  C      -9.252301     -3.708568      3.459177
  C      -7.940916     -3.915402      2.988325
  C      -7.551053     -3.328686      1.686956
  O      -8.334678     -2.771764      0.928891
  C      -3.478358     -5.160469      6.936643
  C      -4.006126     -5.997648      7.918411
  C      -4.024855     -5.621989      9.273639
  C      -4.707727     -6.378634     10.331341
  O      -4.704957     -6.012193     11.516599
  C      -5.462738     -7.650525      9.969495
  O      -5.581584     -8.215983      8.913661
  F      -6.062900     -8.177893     11.076503
  C      -3.370905     -4.418847      9.659423
  C      -2.789460     -3.610624      8.714601
  C      -2.870116     -3.918558      7.327041
  C      -2.231617     -3.055618      6.397868
  O      -2.362492     -3.084009      5.129593
  H      -0.194658     -2.694584      1.448233
  H      -1.013720      1.512056      1.437049
  H      -3.315035      1.060486      2.270709
  H      -5.062292     -0.302561      2.615708
  H      -6.666649     -5.540944      5.695163
  H     -10.643780     -3.966062      5.093753
  H      -9.946034     -3.170645      2.811263
  H      -6.469448     -3.394673      1.438389
  H      -4.482801     -6.929414      7.627655
  H      -3.359060     -4.154969     10.716422
  H      -2.286466     -2.687621      9.011281
  H      -1.545245     -2.293957      6.804926
  N      -5.018723     -3.356445      5.417352
  H      -5.735804     -3.222129      6.135689
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246008475669
  N      -2.579572     -3.471700      2.565466
  C      -1.656045     -4.513857      2.104942
  C      -1.931697     -5.840758      2.779589
  N      -3.370528     -6.011313      3.033991
  C      -4.202599     -6.027456      1.816294
  C      -5.645381     -5.838614      2.249060
  N      -5.683566     -4.887902      3.360786
  Mo     -4.026016     -4.112767      4.229270
  N      -3.530246     -5.519918      5.601988
  C      -3.162582     -6.895898      5.285145
  C      -3.623642     -7.196832      3.879123
  H      -3.633358     -7.609907      5.977401
  H      -2.072132     -7.027773      5.406429
  H      -4.702726     -7.385014      3.887719
  H      -3.120016     -8.084922      3.462001
  H      -6.241439     -5.493049      1.388615
  H      -6.108658     -6.792238      2.565899
  H      -3.889391     -5.187004      1.185426
  H      -4.065473     -6.966862      1.254356
  H      -0.603026     -4.278338      2.325707
  H      -1.726574     -4.606299      1.004765
  H      -1.434806     -5.867479      3.758014
  H      -1.534917     -6.677115      2.176848
  C      -2.188723     -2.208071      2.243026
  C      -0.927602     -1.911853      1.646766
  C      -0.515640     -0.612404      1.359578
  C       0.846555     -0.451620      0.805213
  O       1.628388     -1.365073      0.574573
  C       1.309043      0.959955      0.423104
  O       0.804984      1.685528     -0.378490
  F       2.482743      1.278055      1.036118
  C      -1.348211      0.501139      1.615543
  C      -2.606510      0.249178      2.116721
  C      -3.047377     -1.057652      2.421191
  C      -4.424439     -1.195164      2.765710
  O      -4.982916     -2.249102      3.128427
  C      -6.998865     -4.597109      3.792308
  C      -7.393077     -5.017292      5.068608
  C      -8.689928     -4.774441      5.539518
  C      -9.118125     -5.186993      6.892220
  O     -10.286989     -5.345882      7.227296
  C      -8.031338     -5.278677      7.970297
  O      -7.039829     -4.610763      8.049400
  F      -8.367949     -6.148966      8.956040
  C      -9.632133     -4.141053      4.702651
  C      -9.245790     -3.706796      3.448736
  C      -7.931757     -3.904785      2.981799
  C      -7.536797     -3.299697      1.689948
  O      -8.319681     -2.743565      0.931022
  C      -3.492787     -5.177251      6.955348
  C      -4.023131     -6.017666      7.933324
  C      -4.039773     -5.648304      9.290026
  C      -4.720154     -6.409762     10.346953
  O      -4.714592     -6.048561     11.533379
  C      -5.476575     -7.680253      9.981512
  O      -5.581971     -8.253751      8.928697
  F      -6.096947     -8.195788     11.083157
  C      -3.383611     -4.448728      9.681158
  C      -2.798567     -3.638026      8.740927
  C      -2.878162     -3.939172      7.352167
  C      -2.230037     -3.078016      6.428031
  O      -2.354832     -3.100184      5.159723
  H      -0.214769     -2.692195      1.395713
  H      -1.028060      1.515776      1.386191
  H      -3.310149      1.070003      2.273400
  H      -5.051703     -0.286866      2.656662
  H      -6.665556     -5.546980      5.682994
  H     -10.642624     -3.975757      5.076621
  H      -9.938625     -3.166270      2.801952
  H      -6.452436     -3.351627      1.449800
  H      -4.503918     -6.945714      7.637907
  H      -3.370843     -4.190288     10.739524
  H      -2.293305     -2.717686      9.042118
  H      -1.540505     -2.321568      6.839991
  N      -5.016778     -3.359321      5.438604
  H      -5.748315     -3.276362      6.150849
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.245991704068
  N      -2.562286     -3.446348      2.601062
  C      -1.627112     -4.482246      2.155080
  C      -1.912612     -5.813193      2.814683
  N      -3.357427     -5.980823      3.048920
  C      -4.176755     -5.992258      1.821245
  C      -5.624718     -5.802855      2.240195
  N      -5.677476     -4.869433      3.364869
  Mo     -4.026000     -4.098703      4.245734
  N      -3.535418     -5.514443      5.612380
  C      -3.172917     -6.891461      5.293285
  C      -3.615259     -7.178555      3.877360
  H      -3.662176     -7.607907      5.970250
  H      -2.086486     -7.035098      5.434031
  H      -4.692816     -7.374095      3.872892
  H      -3.100531     -8.054686      3.449515
  H      -6.209062     -5.443938      1.377346
  H      -6.092568     -6.760138      2.537244
  H      -3.856067     -5.154477      1.190690
  H      -4.039308     -6.933041      1.261778
  H      -0.582694     -4.225059      2.398752
  H      -1.671718     -4.573586      1.053427
  H      -1.433143     -5.850357      3.801233
  H      -1.514771     -6.648337      2.211851
  C      -2.181259     -2.190657      2.244918
  C      -0.932729     -1.916466      1.613813
  C      -0.515181     -0.623594      1.304340
  C       0.831955     -0.483906      0.708347
  O       1.592466     -1.411310      0.463534
  C       1.300953      0.921655      0.306449
  O       0.809898      1.643327     -0.505616
  F       2.472069      1.239673      0.929511
  C      -1.330922      0.499211      1.578350
  C      -2.578699      0.264946      2.111977
  C      -3.027525     -1.035233      2.434256
  C      -4.398171     -1.166943      2.802747
  O      -4.956721     -2.222791      3.160853
  C      -6.996233     -4.596619      3.796063
  C      -7.384521     -5.029238      5.070250
  C      -8.684640     -4.805470      5.542390
  C      -9.102032     -5.227548      6.896898
  O     -10.265682     -5.440133      7.221243
  C      -8.017513     -5.268744      7.978138
  O      -7.037048     -4.581358      8.037122
  F      -8.344748     -6.105041      8.994590
  C      -9.636061     -4.185041      4.708266
  C      -9.255605     -3.738511      3.457039
  C      -7.938515     -3.911842      2.989461
  C      -7.548674     -3.282706      1.707312
  O      -8.339034     -2.741671      0.945903
  C      -3.505486     -5.181749      6.967301
  C      -4.041564     -6.030076      7.935959
  C      -4.069990     -5.666463      9.292929
  C      -4.751567     -6.442300     10.340627
  O      -4.731718     -6.110604     11.534056
  C      -5.522706     -7.696917      9.949276
  O      -5.652254     -8.234760      8.880914
  F      -6.128850     -8.241064     11.045859
  C      -3.419721     -4.469749      9.696897
  C      -2.827538     -3.652052      8.766710
  C      -2.895075     -3.945023      7.376638
  C      -2.236413     -3.080594      6.460324
  O      -2.352349     -3.089041      5.193473
  H      -0.237924     -2.711110      1.355721
  H      -1.004225      1.509414      1.339231
  H      -3.268753      1.094367      2.283487
  H      -5.022496     -0.254638      2.714290
  H      -6.652928     -5.554039      5.683734
  H     -10.649196     -4.036125      5.081995
  H      -9.956519     -3.203556      2.814268
  H      -6.460835     -3.304137      1.476928
  H      -4.519219     -6.955359      7.627589
  H      -3.415387     -4.218213     10.757018
  H      -2.327480     -2.731925      9.077047
  H      -1.545733     -2.330564      6.883791
  N      -5.024939     -3.352876      5.456891
  H      -5.760726     -3.290231      6.167947
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246173934080
  N      -2.566040     -3.451448      2.600540
  C      -1.623213     -4.489021      2.171876
  C      -1.914954     -5.819393      2.833039
  N      -3.360662     -5.986244      3.056584
  C      -4.169550     -5.987327      1.822492
  C      -5.619144     -5.788943      2.229871
  N      -5.671640     -4.866252      3.365124
  Mo     -4.022881     -4.098028      4.252128
  N      -3.546119     -5.516296      5.618555
  C      -3.199516     -6.899868      5.299712
  C      -3.636952     -7.180615      3.881924
  H      -3.696881     -7.608194      5.978291
  H      -2.114148     -7.052762      5.438829
  H      -4.716722     -7.362873      3.866248
  H      -3.128930     -8.062162      3.456361
  H      -6.195151     -5.415127      1.368282
  H      -6.097834     -6.743860      2.518023
  H      -3.838339     -5.149690      1.197723
  H      -4.032100     -6.927516      1.261636
  H      -0.584323     -4.233459      2.438607
  H      -1.647359     -4.583116      1.070628
  H      -1.438205     -5.852446      3.821506
  H      -1.512856     -6.655543      2.233858
  C      -2.187384     -2.194747      2.241228
  C      -0.939028     -1.915612      1.610825
  C      -0.527488     -0.622240      1.295908
  C       0.821628     -0.476047      0.708275
  O       1.593570     -1.397045      0.472899
  C       1.288684      0.929704      0.305743
  O       0.766077      1.668201     -0.471379
  F       2.494375      1.223818      0.870096
  C      -1.347591      0.498494      1.560545
  C      -2.595753      0.260426      2.093221
  C      -3.037472     -1.039724      2.422451
  C      -4.408866     -1.168246      2.792563
  O      -4.965226     -2.219854      3.163822
  C      -6.991571     -4.586387      3.789299
  C      -7.388217     -5.025687      5.058372
  C      -8.691698     -4.800118      5.523969
  C      -9.121463     -5.229548      6.872006
  O     -10.287394     -5.423767      7.194649
  C      -8.038339     -5.289831      7.960260
  O      -7.060055     -4.601526      8.039092
  F      -8.363198     -6.157787      8.947328
  C      -9.634729     -4.171454      4.687995
  C      -9.245768     -3.719839      3.440084
  C      -7.927536     -3.895640      2.979177
  C      -7.528966     -3.262939      1.701456
  O      -8.312331     -2.710468      0.940529
  C      -3.506500     -5.184888      6.974461
  C      -4.038700     -6.030705      7.946576
  C      -4.055990     -5.671191      9.305525
  C      -4.728706     -6.443304     10.360866
  O      -4.710098     -6.098735     11.551687
  C      -5.486898     -7.710554      9.986615
  O      -5.594773     -8.275576      8.929361
  F      -6.106877     -8.233060     11.084789
  C      -3.396839     -4.476924      9.705809
  C      -2.806316     -3.662074      8.772416
  C      -2.885392     -3.951138      7.381119
  C      -2.230245     -3.083741      6.466889
  O      -2.348818     -3.091683      5.199075
  H      -0.240204     -2.708247      1.358028
  H      -1.026951      1.508825      1.313473
  H      -3.290317      1.087550      2.257968
  H      -5.034423     -0.257832      2.695092
  H      -6.662307     -5.559144      5.671288
  H     -10.649896     -4.020903      5.056010
  H      -9.941006     -3.180399      2.794616
  H      -6.439727     -3.281940      1.477963
  H      -4.524550     -6.954846      7.646199
  H      -3.382151     -4.228414     10.766665
  H      -2.297394     -2.746162      9.081568
  H      -1.541518     -2.332266      6.890184
  N      -5.021422     -3.351718      5.462185
  H      -5.757806     -3.309318      6.174202
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246243185903
  N      -2.569108     -3.455088      2.596039
  C      -1.632341     -4.494003      2.155720
  C      -1.919026     -5.825274      2.816640
  N      -3.362022     -5.993469      3.049612
  C      -4.177127     -5.996825      1.820412
  C      -5.624522     -5.796847      2.232406
  N      -5.672813     -4.868676      3.364165
  Mo     -4.024329     -4.098482      4.248320
  N      -3.540624     -5.514655      5.614674
  C      -3.188683     -6.896518      5.295186
  C      -3.633182     -7.183929      3.880994
  H      -3.678331     -7.604849      5.979328
  H      -2.101430     -7.042805      5.426836
  H      -4.713085     -7.367546      3.870403
  H      -3.126598     -8.068764      3.460164
  H      -6.202937     -5.425835      1.371001
  H      -6.103384     -6.750437      2.525345
  H      -3.848265     -5.159679      1.193589
  H      -4.041498     -6.937576      1.260018
  H      -0.589413     -4.244007      2.409637
  H      -1.670328     -4.585087      1.054282
  H      -1.433377     -5.858982      3.800665
  H      -1.520070     -6.659673      2.212634
  C      -2.186793     -2.195684      2.244844
  C      -0.934268     -1.913795      1.623434
  C      -0.522361     -0.620035      1.310815
  C       0.829379     -0.471665      0.729689
  O       1.603277     -1.391333      0.494887
  C       1.294711      0.934013      0.325882
  O       0.784716      1.660599     -0.470857
  F       2.483267      1.245031      0.916782
  C      -1.345839      0.499870      1.567191
  C      -2.597151      0.260518      2.092484
  C      -3.038191     -1.040294      2.420414
  C      -4.409281     -1.168787      2.788942
  O      -4.965086     -2.219782      3.163682
  C      -6.992158     -4.589455      3.791529
  C      -7.386209     -5.024722      5.062612
  C      -8.688861     -4.799972      5.529586
  C      -9.118303     -5.224973      6.878820
  O     -10.284092     -5.416633      7.203672
  C      -8.033533     -5.284106      7.965409
  O      -7.045575     -4.608911      8.034088
  F      -8.370004     -6.133554      8.965856
  C      -9.633906     -4.172475      4.693582
  C      -9.247284     -3.723629      3.443589
  C      -7.929725     -3.901581      2.981081
  C      -7.534559     -3.276836      1.698824
  O      -8.319793     -2.727364      0.937081
  C      -3.502868     -5.182242      6.970952
  C      -4.036190     -6.027365      7.943184
  C      -4.053560     -5.669018      9.302853
  C      -4.729806     -6.440182     10.355925
  O      -4.713119     -6.095210     11.547073
  C      -5.496884     -7.701341      9.979323
  O      -5.614183     -8.258169      8.918502
  F      -6.112928     -8.227853     11.077416
  C      -3.393477     -4.474809      9.703872
  C      -2.803749     -3.659861      8.769893
  C      -2.883137     -3.949204      7.378196
  C      -2.230477     -3.079442      6.464983
  O      -2.350530     -3.087862      5.196265
  H      -0.232722     -2.704713      1.373852
  H      -1.025427      1.510484      1.320590
  H      -3.293877      1.087019      2.251180
  H      -5.035346     -0.258881      2.688982
  H      -6.657506     -5.554041      5.676059
  H     -10.648442     -4.021423      5.063227
  H      -9.943618     -3.186322      2.797493
  H      -6.445756     -3.296503      1.473557
  H      -4.520524     -6.952525      7.643505
  H      -3.379155     -4.225932     10.764686
  H      -2.294276     -2.744295      9.079226
  H      -1.542389     -2.328064      6.888787
  N      -5.021483     -3.352258      5.458145
  H      -5.753539     -3.291862      6.173164
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246295805096
  N      -2.566129     -3.451432      2.605821
  C      -1.626130     -4.488842      2.167943
  C      -1.915548     -5.822620      2.822583
  N      -3.358864     -5.989765      3.052155
  C      -4.171329     -5.990558      1.821558
  C      -5.619420     -5.787421      2.229805
  N      -5.669105     -4.863912      3.365845
  Mo     -4.022774     -4.096179      4.253696
  N      -3.537793     -5.514313      5.617484
  C      -3.189187     -6.896701      5.295967
  C      -3.632817     -7.181182      3.880931
  H      -3.681766     -7.604144      5.978774
  H      -2.102415     -7.045602      5.427975
  H      -4.712920     -7.364045      3.867727
  H      -3.126327     -8.066150      3.460187
  H      -6.192939     -5.410086      1.367864
  H      -6.102973     -6.740509      2.516395
  H      -3.839058     -5.154410      1.195169
  H      -4.036628     -6.931763      1.261730
  H      -0.584998     -4.237467      2.428148
  H      -1.658033     -4.576589      1.065909
  H      -1.431231     -5.861480      3.806957
  H      -1.517069     -6.654747      2.215183
  C      -2.185887     -2.192986      2.247970
  C      -0.935557     -1.914354      1.620378
  C      -0.524844     -0.622307      1.299264
  C       0.823589     -0.476524      0.710279
  O       1.595514     -1.397225      0.472733
  C       1.287481      0.927636      0.300040
  O       0.779499      1.650016     -0.501730
  F       2.473838      1.243290      0.893646
  C      -1.347017      0.498951      1.553381
  C      -2.596176      0.262685      2.085456
  C      -3.036130     -1.036565      2.421344
  C      -4.404813     -1.162710      2.798514
  O      -4.959489     -2.212794      3.178105
  C      -6.989297     -4.587809      3.793016
  C      -7.384064     -5.025822      5.062793
  C      -8.688089     -4.805733      5.528069
  C      -9.120136     -5.233156      6.875813
  O     -10.285433     -5.436967      7.194823
  C      -8.039415     -5.281418      7.967501
  O      -7.051365     -4.606134      8.034485
  F      -8.379703     -6.122713      8.973711
  C      -9.633839     -4.180112      4.691130
  C      -9.246307     -3.727468      3.442685
  C      -7.927344     -3.900606      2.982465
  C      -7.531825     -3.271541      1.702642
  O      -8.317928     -2.726253      0.938592
  C      -3.501406     -5.184594      6.974431
  C      -4.037270     -6.030298      7.944883
  C      -4.056585     -5.674430      9.305107
  C      -4.736377     -6.446796     10.354753
  O      -4.716140     -6.107928     11.547701
  C      -5.509801     -7.702448      9.972996
  O      -5.636354     -8.249039      8.907849
  F      -6.119060     -8.237340     11.070628
  C      -3.394960     -4.482095      9.709643
  C      -2.803488     -3.666275      8.777489
  C      -2.881980     -3.952987      7.385040
  C      -2.228891     -3.079504      6.475431
  O      -2.347981     -3.083103      5.206625
  H      -0.236041     -2.707197      1.371615
  H      -1.027496      1.508346      1.300449
  H      -3.291768      1.090304      2.243010
  H      -5.030286     -0.251924      2.702763
  H      -6.655015     -5.554163      5.676559
  H     -10.649539     -4.032737      5.059005
  H      -9.942962     -3.190883      2.796379
  H      -6.442011     -3.283414      1.481627
  H      -4.522813     -6.954339      7.643886
  H      -3.381898     -4.235033     10.770872
  H      -2.293306     -2.751877      9.089017
  H      -1.541450     -2.329976      6.903476
  N      -5.020798     -3.353562      5.464945
  H      -5.749216     -3.294605      6.183790
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246365929563
  N      -2.560591     -3.443211      2.628681
  C      -1.610661     -4.476714      2.200639
  C      -1.907636     -5.816541      2.840161
  N      -3.352318     -5.981088      3.059207
  C      -4.156475     -5.976218      1.823785
  C      -5.606841     -5.765740      2.222239
  N      -5.660846     -4.852845      3.367507
  Mo     -4.020612     -4.091202      4.265606
  N      -3.533575     -5.513214      5.623846
  C      -3.195031     -6.897820      5.299204
  C      -3.635463     -7.174496      3.881710
  H      -3.696416     -7.602452      5.978303
  H      -2.109964     -7.055295      5.433961
  H      -4.716179     -7.353584      3.861804
  H      -3.130282     -8.060197      3.460656
  H      -6.168470     -5.374578      1.358646
  H      -6.101130     -6.717302      2.494260
  H      -3.815177     -5.143139      1.198158
  H      -4.023808     -6.918887      1.265871
  H      -0.575052     -4.221564      2.479999
  H      -1.623540     -4.556975      1.097624
  H      -1.428652     -5.868116      3.826371
  H      -1.508569     -6.643022      2.225507
  C      -2.186021     -2.188060      2.252873
  C      -0.940256     -1.916647      1.612647
  C      -0.533538     -0.628788      1.270330
  C       0.808194     -0.488691      0.665861
  O       1.577322     -1.411246      0.425850
  C       1.270541      0.912157      0.244007
  O       0.765597      1.628138     -0.565170
  F       2.454952      1.233484      0.840054
  C      -1.353890      0.495155      1.517712
  C      -2.597575      0.265484      2.065587
  C      -3.034190     -1.029760      2.421272
  C      -4.397655     -1.149731      2.818616
  O      -4.949454     -2.196621      3.211088
  C      -6.983095     -4.582716      3.792779
  C      -7.379872     -5.029046      5.058629
  C      -8.685547     -4.816107      5.521676
  C      -9.121030     -5.251722      6.865771
  O     -10.286043     -5.468650      7.176943
  C      -8.044509     -5.290423      7.962977
  O      -7.049407     -4.624745      8.023313
  F      -8.399370     -6.108666      8.983346
  C      -9.631643     -4.189702      4.685337
  C      -9.242216     -3.728157      3.440706
  C      -7.921059     -3.893599      2.983616
  C      -7.523789     -3.252060      1.710770
  O      -8.310652     -2.711714      0.943811
  C      -3.500619     -5.189214      6.982263
  C      -4.040237     -6.037310      7.948913
  C      -4.064841     -5.685811      9.310189
  C      -4.746834     -6.462706     10.355206
  O      -4.725498     -6.129332     11.549855
  C      -5.527854     -7.711919      9.968102
  O      -5.672808     -8.242661      8.897152
  F      -6.122294     -8.260334     11.066902
  C      -3.401376     -4.496792      9.721731
  C      -2.805891     -3.679191      8.793703
  C      -2.882235     -3.960108      7.399926
  C      -2.228005     -3.078387      6.498051
  O      -2.343854     -3.070449      5.229784
  H      -0.242859     -2.713081      1.369597
  H      -1.037379      1.501551      1.249036
  H      -3.291218      1.095201      2.220477
  H      -5.021877     -0.237425      2.729770
  H      -6.651068     -5.558110      5.671991
  H     -10.649075     -4.047999      5.050636
  H      -9.938705     -3.189615      2.795880
  H      -6.432242     -3.250524      1.497430
  H      -4.526952     -6.959823      7.645245
  H      -3.390268     -4.254107     10.783967
  H      -2.294687     -2.766904      9.109747
  H      -1.543021     -2.332015      6.935969
  N      -5.021605     -3.357775      5.479044
  H      -5.740287     -3.304963      6.208167
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246390775244
  N      -2.559387     -3.441115      2.634690
  C      -1.604654     -4.473148      2.212579
  C      -1.904546     -5.815158      2.846998
  N      -3.349637     -5.979208      3.061945
  C      -4.150853     -5.970815      1.824834
  C      -5.601997     -5.757964      2.220561
  N      -5.656808     -4.848476      3.368456
  Mo     -4.017926     -4.090200      4.270453
  N      -3.530489     -5.514836      5.626657
  C      -3.197211     -6.900173      5.300605
  C      -3.637197     -7.172901      3.882280
  H      -3.702457     -7.604053      5.977699
  H      -2.113063     -7.062657      5.436720
  H      -4.718443     -7.348239      3.861007
  H      -3.134742     -8.060161      3.461156
  H      -6.159696     -5.362530      1.356302
  H      -6.100042     -6.708790      2.487795
  H      -3.806082     -5.137598      1.201397
  H      -4.018960     -6.912869      1.265735
  H      -0.571305     -4.217765      2.500236
  H      -1.609213     -4.551036      1.109462
  H      -1.427740     -5.871063      3.833990
  H      -1.503769     -6.639214      2.230138
  C      -2.186283     -2.186801      2.254383
  C      -0.941660     -1.916084      1.611515
  C      -0.537797     -0.629412      1.261274
  C       0.802564     -0.490722      0.653447
  O       1.571465     -1.413838      0.414732
  C       1.262788      0.908151      0.223574
  O       0.753491      1.619848     -0.586730
  F       2.449930      1.232686      0.811856
  C      -1.359400      0.494552      1.504047
  C      -2.600940      0.265631      2.056957
  C      -3.034694     -1.028306      2.420664
  C      -4.395529     -1.145552      2.827829
  O      -4.945603     -2.190045      3.228630
  C      -6.979656     -4.580514      3.793786
  C      -7.378099     -5.030301      5.057995
  C      -8.684716     -4.820225      5.519401
  C      -9.122786     -5.258111      6.862098
  O     -10.287146     -5.487938      7.166626
  C      -8.052045     -5.284200      7.964882
  O      -7.060201     -4.613792      8.027212
  F      -8.406384     -6.101090      8.986979
  C      -9.630579     -4.194171      4.682266
  C      -9.239670     -3.729045      3.439709
  C      -7.917203     -3.890830      2.984900
  C      -7.518910     -3.245499      1.714323
  O      -8.305379     -2.705461      0.946864
  C      -3.498136     -5.192215      6.985137
  C      -4.040023     -6.040288      7.950488
  C      -4.066045     -5.689630      9.311684
  C      -4.753199     -6.466194     10.353235
  O      -4.728352     -6.139295     11.549643
  C      -5.537833     -7.710658      9.959891
  O      -5.687571     -8.232478      8.885167
  F      -6.129782     -8.266144     11.056357
  C      -3.400668     -4.502645      9.725681
  C      -2.803193     -3.685025      8.798988
  C      -2.879002     -3.964377      7.404901
  C      -2.224545     -3.080940      6.504694
  O      -2.340643     -3.069841      5.236906
  H      -0.242356     -2.711727      1.371476
  H      -1.045432      1.499912      1.228997
  H      -3.295150      1.095122      2.210227
  H      -5.019232     -0.232831      2.740542
  H      -6.649650     -5.560089      5.670993
  H     -10.648932     -4.055226      5.045925
  H      -9.935961     -3.190522      2.794742
  H      -6.426855     -3.240952      1.503334
  H      -4.528316     -6.961825      7.645954
  H      -3.390436     -4.261071     10.788122
  H      -2.290997     -2.773759      9.116244
  H      -1.539348     -2.335808      6.944459
  N      -5.018870     -3.362163      5.487559
  H      -5.733894     -3.314728      6.220623
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246420899586
  N      -2.560351     -3.441070      2.637152
  C      -1.602592     -4.471916      2.218555
  C      -1.903478     -5.815532      2.849836
  N      -3.348557     -5.979440      3.063312
  C      -4.148393     -5.968738      1.825150
  C      -5.599925     -5.754627      2.219524
  N      -5.655017     -4.846423      3.367932
  Mo     -4.017071     -4.091134      4.272782
  N      -3.527212     -5.516416      5.628099
  C      -3.197463     -6.902234      5.301544
  C      -3.638734     -7.172601      3.883138
  H      -3.704509     -7.606055      5.977438
  H      -2.113918     -7.068402      5.438275
  H      -4.720561     -7.343985      3.863243
  H      -3.139866     -8.061492      3.461176
  H      -6.155921     -5.358090      1.354598
  H      -6.099669     -6.704922      2.485105
  H      -3.801624     -5.135016      1.203597
  H      -4.017146     -6.909964      1.264530
  H      -0.570584     -4.216324      2.510967
  H      -1.602455     -4.548425      1.115517
  H      -1.427152     -5.874530      3.836908
  H      -1.501767     -6.637755      2.231098
  C      -2.187828     -2.187155      2.254906
  C      -0.942772     -1.916019      1.613372
  C      -0.541453     -0.630015      1.257552
  C       0.799596     -0.491657      0.650978
  O       1.570340     -1.414641      0.417688
  C       1.258263      0.905883      0.215653
  O       0.745401      1.613585     -0.595991
  F       2.446674      1.233649      0.798686
  C      -1.365463      0.493362      1.494639
  C      -2.605931      0.264004      2.049509
  C      -3.037143     -1.029111      2.418803
  C      -4.396349     -1.144685      2.832185
  O      -4.945133     -2.186728      3.240046
  C      -6.977949     -4.578236      3.793120
  C      -7.377767     -5.030767      5.056003
  C      -8.684266     -4.820321      5.517191
  C      -9.123744     -5.261605      6.858397
  O     -10.289102     -5.490671      7.160565
  C      -8.054838     -5.292609      7.961819
  O      -7.059867     -4.626863      8.026224
  F      -8.413482     -6.108882      8.983215
  C      -9.628810     -4.191148      4.680769
  C      -9.236641     -3.723579      3.439807
  C      -7.913963     -3.885716      2.985284
  C      -7.513842     -3.237493      1.716696
  O      -8.298631     -2.693289      0.950684
  C      -3.494993     -5.193919      6.986423
  C      -4.037533     -6.042109      7.951335
  C      -4.066128     -5.690011      9.312001
  C      -4.756987     -6.464682     10.352842
  O      -4.736936     -6.134642     11.548407
  C      -5.539383     -7.710398      9.959753
  O      -5.689448     -8.232457      8.885261
  F      -6.129940     -8.266555     11.056692
  C      -3.400631     -4.503531      9.726474
  C      -2.801269     -3.686572      8.800395
  C      -2.876306     -3.965836      7.406483
  C      -2.222479     -3.081736      6.506067
  O      -2.339430     -3.069080      5.238999
  H      -0.239353     -2.709732      1.378790
  H      -1.053749      1.498045      1.214865
  H      -3.301478      1.092710      2.200917
  H      -5.019862     -0.231989      2.743982
  H      -6.650091     -5.562774      5.667965
  H     -10.647172     -4.052168      5.044318
  H      -9.931978     -3.182791      2.795741
  H      -6.421646     -3.235172      1.505960
  H      -4.526108     -6.963281      7.646398
  H      -3.391666     -4.261622     10.788826
  H      -2.289107     -2.775346      9.117767
  H      -1.537497     -2.336351      6.946086
  N      -5.017604     -3.367041      5.492436
  H      -5.727641     -3.321594      6.230424
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246456466310
  N      -2.561727     -3.439536      2.641578
  C      -1.597794     -4.468291      2.231841
  C      -1.900572     -5.814064      2.858942
  N      -3.346010     -5.978536      3.067328
  C      -4.141936     -5.962835      1.826260
  C      -5.594484     -5.747808      2.216595
  N      -5.652065     -4.842153      3.366167
  Mo     -4.016377     -4.092262      4.277950
  N      -3.524590     -5.519858      5.632096
  C      -3.199951     -6.906157      5.304128
  C      -3.641374     -7.171508      3.884672
  H      -3.710973     -7.610759      5.976436
  H      -2.117644     -7.078679      5.443525
  H      -4.724337     -7.335780      3.866232
  H      -3.148335     -8.062407      3.460137
  H      -6.147620     -5.350126      1.350260
  H      -6.095883     -6.698092      2.479213
  H      -3.791723     -5.126926      1.209740
  H      -4.010376     -6.901777      1.261945
  H      -0.569286     -4.210458      2.534681
  H      -1.586944     -4.544136      1.128958
  H      -1.427128     -5.876178      3.847268
  H      -1.495913     -6.634232      2.239320
  C      -2.190019     -2.185936      2.256942
  C      -0.944739     -1.914782      1.616542
  C      -0.547495     -0.630094      1.250569
  C       0.794708     -0.493644      0.645302
  O       1.569035     -1.417088      0.425663
  C       1.248595      0.899994      0.192723
  O       0.722903      1.598977     -0.618635
  F       2.444415      1.233880      0.754760
  C      -1.375421      0.492397      1.478001
  C      -2.614025      0.262761      2.036775
  C      -3.041045     -1.028697      2.416156
  C      -4.397309     -1.141482      2.840285
  O      -4.943887     -2.179338      3.260597
  C      -6.975483     -4.574088      3.790270
  C      -7.376979     -5.031453      5.050998
  C      -8.683134     -4.820202      5.512490
  C      -9.123474     -5.266620      6.851837
  O     -10.290707     -5.489974      7.152622
  C      -8.055346     -5.309535      7.953735
  O      -7.053686     -4.653591      8.019760
  F      -8.421596     -6.123249      8.974628
  C      -9.625536     -4.185115      4.678081
  C      -9.231777     -3.713460      3.439399
  C      -7.909136     -3.876452      2.984546
  C      -7.506080     -3.223111      1.719464
  O      -8.287711     -2.669722      0.957028
  C      -3.492056     -5.197895      6.990204
  C      -4.035405     -6.046701      7.954289
  C      -4.066856     -5.693135      9.314324
  C      -4.763726     -6.464843     10.354060
  O      -4.753935     -6.128733     11.547819
  C      -5.542095     -7.712883      9.960463
  O      -5.687891     -8.237691      8.886854
  F      -6.136093     -8.267111     11.056740
  C      -3.401381     -4.507430      9.729671
  C      -2.799441     -3.690819      8.804779
  C      -2.873508     -3.969508      7.411012
  C      -2.220174     -3.085389      6.509874
  O      -2.339063     -3.071201      5.243650
  H      -0.235422     -2.705651      1.389811
  H      -1.067545      1.495705      1.189581
  H      -3.311768      1.090273      2.184936
  H      -5.020564     -0.228775      2.750296
  H      -6.650254     -5.567158      5.660916
  H     -10.643630     -4.045682      5.042303
  H      -9.925706     -3.168453      2.797306
  H      -6.413837     -3.225861      1.508433
  H      -4.523787     -6.967451      7.647993
  H      -3.394191     -4.265329     10.792031
  H      -2.287030     -2.779885      9.122675
  H      -1.534304     -2.340204      6.949269
  N      -5.016747     -3.375367      5.501761
  H      -5.720702     -3.337073      6.246019
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246474637490
  N      -2.562877     -3.439226      2.643440
  C      -1.598430     -4.467590      2.234092
  C      -1.900392     -5.813939      2.860458
  N      -3.345660     -5.978720      3.069155
  C      -4.141086     -5.962096      1.827509
  C      -5.593568     -5.746691      2.216754
  N      -5.651554     -4.840985      3.365981
  Mo     -4.016906     -4.093060      4.280327
  N      -3.522624     -5.521042      5.633660
  C      -3.198330     -6.907227      5.305230
  C      -3.641257     -7.171692      3.886028
  H      -3.708962     -7.612458      5.977226
  H      -2.116049     -7.080425      5.444108
  H      -4.724611     -7.333986      3.869703
  H      -3.150273     -8.062742      3.459526
  H      -6.147001     -5.349951      1.350190
  H      -6.094572     -6.697053      2.480147
  H      -3.790301     -5.125754      1.211939
  H      -4.009465     -6.900632      1.262557
  H      -0.570502     -4.208612      2.537755
  H      -1.586660     -4.543547      1.131232
  H      -1.426141     -5.876798      3.848368
  H      -1.496305     -6.633699      2.239947
  C      -2.191240     -2.185400      2.258593
  C      -0.944753     -1.914295      1.620932
  C      -0.548935     -0.630299      1.250646
  C       0.794562     -0.494316      0.647965
  O       1.572716     -1.417079      0.439115
  C       1.244183      0.897024      0.184065
  O       0.711216      1.590199     -0.627666
  F       2.443697      1.235763      0.734408
  C      -1.379241      0.491558      1.472190
  C      -2.617670      0.262059      2.031365
  C      -3.043308     -1.028661      2.414886
  C      -4.398618     -1.140414      2.842367
  O      -4.944282     -2.176215      3.268653
  C      -6.975117     -4.571645      3.789268
  C      -7.378316     -5.031286      5.048551
  C      -8.684679     -4.818688      5.509390
  C      -9.127281     -5.268478      6.846885
  O     -10.296009     -5.486567      7.146252
  C      -8.060410     -5.322203      7.949154
  O      -7.056335     -4.670284      8.020011
  F      -8.430024     -6.141176      8.964273
  C      -9.624852     -4.179734      4.675575
  C      -9.229141     -3.705932      3.438351
  C      -7.906525     -3.870449      2.984111
  C      -7.500436     -3.215191      1.721122
  O      -8.279237     -2.655780      0.960205
  C      -3.489459     -5.199241      6.991622
  C      -4.032768     -6.048057      7.955733
  C      -4.065278     -5.693490      9.315374
  C      -4.764583     -6.463201     10.355295
  O      -4.759445     -6.123465     11.547871
  C      -5.539877     -7.713771      9.962878
  O      -5.683243     -8.241384      8.890430
  F      -6.133884     -8.267086     11.059792
  C      -3.399904     -4.507807      9.730464
  C      -2.797246     -3.691445      8.805711
  C      -2.871323     -3.970249      7.412073
  C      -2.219047     -3.085938      6.510119
  O      -2.339724     -3.071291      5.244162
  H      -0.232777     -2.704240      1.399514
  H      -1.072824      1.494159      1.179841
  H      -3.316496      1.089070      2.177146
  H      -5.022033     -0.227995      2.750368
  H      -6.653058     -5.569589      5.657837
  H     -10.642959     -4.039371      5.039391
  H      -9.921485     -3.158054      2.796988
  H      -6.408221     -3.222913      1.509927
  H      -4.521093     -6.968609      7.649052
  H      -3.393517     -4.265166     10.792708
  H      -2.284898     -2.780464      9.123514
  H      -1.532688     -2.340716      6.948755
  N      -5.017030     -3.379121      5.505997
  H      -5.716660     -3.341587      6.254317
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246505531257
  N      -2.562228     -3.434572      2.652475
  C      -1.593132     -4.461316      2.249935
  C      -1.895946     -5.808947      2.873461
  N      -3.341826     -5.974586      3.076637
  C      -4.132370     -5.953880      1.831639
  C      -5.585990     -5.738278      2.214817
  N      -5.648020     -4.835787      3.366569
  Mo     -4.017046     -4.092776      4.290003
  N      -3.521383     -5.524459      5.640596
  C      -3.198432     -6.910172      5.309298
  C      -3.640334     -7.169803      3.888689
  H      -3.711456     -7.616818      5.978103
  H      -2.116720     -7.085786      5.449531
  H      -4.724326     -7.328803      3.872237
  H      -3.151574     -8.060018      3.458080
  H      -6.136907     -5.339930      1.347458
  H      -6.087525     -6.689418      2.475036
  H      -3.778631     -5.115731      1.220261
  H      -3.998771     -6.890939      1.264739
  H      -0.568631     -4.198081      2.561515
  H      -1.572446     -4.537682      1.147106
  H      -1.424816     -5.872804      3.862735
  H      -1.490439     -6.628129      2.253169
  C      -2.192444     -2.180865      2.264015
  C      -0.946417     -1.911810      1.624724
  C      -0.553865     -0.630102      1.242386
  C       0.789076     -0.497666      0.636919
  O       1.573709     -1.419842      0.450702
  C       1.225633      0.885622      0.136843
  O       0.670084      1.563680     -0.672884
  F       2.438835      1.235341      0.647479
  C      -1.386940      0.491324      1.455390
  C      -2.623025      0.264049      2.020733
  C      -3.045641     -1.024421      2.415430
  C      -4.397407     -1.133118      2.854026
  O      -4.940631     -2.165303      3.292253
  C      -6.972750     -4.566135      3.786572
  C      -7.380288     -5.031497      5.042087
  C      -8.687591     -4.817714      5.500461
  C      -9.134929     -5.273159      6.834380
  O     -10.305904     -5.483300      7.131018
  C      -8.070201     -5.344416      7.937690
  O      -7.061509     -4.700201      8.015248
  F      -8.447677     -6.168374      8.945125
  C      -9.623311     -4.171348      4.667461
  C      -9.222879     -3.692070      3.433690
  C      -7.899603     -3.857982      2.982190
  C      -7.486646     -3.197538      1.724558
  O      -8.259775     -2.627793      0.965356
  C      -3.487683     -5.204832      6.998784
  C      -4.032189     -6.054389      7.961686
  C      -4.065268     -5.701214      9.321540
  C      -4.769193     -6.469173     10.359952
  O      -4.770507     -6.127203     11.551541
  C      -5.543303     -7.720645      9.965528
  O      -5.681504     -8.250211      8.893544
  F      -6.142522     -8.271988     11.060830
  C      -3.399038     -4.516656      9.738273
  C      -2.795029     -3.699478      8.814898
  C      -2.868993     -3.976463      7.420872
  C      -2.217008     -3.091568      6.519299
  O      -2.340573     -3.075056      5.253191
  H      -0.233060     -2.701938      1.409063
  H      -1.083745      1.492024      1.153629
  H      -3.322522      1.091047      2.163337
  H      -5.020759     -0.220597      2.761783
  H      -6.658117     -5.574583      5.650708
  H     -10.641930     -4.030004      5.029502
  H      -9.911878     -3.138652      2.793446
  H      -6.394035     -3.211509      1.515704
  H      -4.520539     -6.974052      7.652710
  H      -3.393702     -4.274786     10.800730
  H      -2.281947     -2.789462      9.134219
  H      -1.528590     -2.348178      6.957526
  N      -5.018083     -3.386347      5.519419
  H      -5.712317     -3.357166      6.273227
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246533555549
  N      -2.561892     -3.431754      2.659016
  C      -1.592495     -4.458069      2.255922
  C      -1.893668     -5.805867      2.879261
  N      -3.339679     -5.972409      3.082113
  C      -4.128453     -5.952326      1.835814
  C      -5.582488     -5.737064      2.216131
  N      -5.646204     -4.834465      3.368048
  Mo     -4.018084     -4.093061      4.297129
  N      -3.520079     -5.526632      5.645314
  C      -3.194775     -6.911451      5.312494
  C      -3.636768     -7.169871      3.891705
  H      -3.706524     -7.619126      5.981181
  H      -2.112597     -7.084952      5.451475
  H      -4.720657     -7.330249      3.875287
  H      -3.146746     -8.058145      3.458641
  H      -6.133382     -5.339262      1.348610
  H      -6.083300     -6.688544      2.476819
  H      -3.774218     -5.114479      1.224329
  H      -3.993174     -6.889942      1.270231
  H      -0.568279     -4.192740      2.566512
  H      -1.572011     -4.534946      1.153025
  H      -1.422157     -5.869416      3.868304
  H      -1.489081     -6.625069      2.258484
  C      -2.193661     -2.177977      2.268233
  C      -0.947165     -1.909705      1.629136
  C      -0.556544     -0.629527      1.239742
  C       0.786553     -0.498060      0.634202
  O       1.578988     -1.417486      0.468715
  C       1.210397      0.878562      0.104874
  O       0.638787      1.543541     -0.704654
  F       2.431962      1.238845      0.587341
  C      -1.392044      0.491150      1.446952
  C      -2.626802      0.265399      2.015580
  C      -3.047825     -1.021830      2.416733
  C      -4.397400     -1.128752      2.861531
  O      -4.938900     -2.158780      3.307323
  C      -6.971758     -4.562800      3.784786
  C      -7.384551     -5.031155      5.037157
  C      -8.692625     -4.813697      5.492278
  C      -9.146091     -5.272045      6.822936
  O     -10.319061     -5.472932      7.117448
  C      -8.083804     -5.359595      7.928630
  O      -7.073761     -4.718814      8.015104
  F      -8.466170     -6.193805      8.925030
  C      -9.623071     -4.160205      4.658985
  C      -9.217068     -3.678053      3.428024
  C      -7.893251     -3.847961      2.979992
  C      -7.472845     -3.186021      1.725972
  O      -8.240209     -2.608070      0.966927
  C      -3.486458     -5.208213      7.003722
  C      -4.031456     -6.057911      7.966198
  C      -4.062953     -5.706504      9.326510
  C      -4.767005     -6.474590     10.364554
  O      -4.767913     -6.133945     11.556366
  C      -5.542031     -7.725771      9.968907
  O      -5.679634     -8.254854      8.896706
  F      -6.141960     -8.277375     11.063787
  C      -3.395670     -4.522552      9.743808
  C      -2.792150     -3.704593      8.820733
  C      -2.867101     -3.980440      7.426406
  C      -2.216185     -3.094635      6.524988
  O      -2.342395     -3.076982      5.258584
  H      -0.233308     -2.700581      1.418624
  H      -1.090765      1.490885      1.140065
  H      -3.326514      1.092558      2.155984
  H      -5.021109     -0.216469      2.769076
  H      -6.666520     -5.578795      5.646498
  H     -10.642195     -4.015822      5.018373
  H      -9.901908     -3.119488      2.787801
  H      -6.380043     -3.207823      1.519006
  H      -4.520290     -6.976930      7.656061
  H      -3.389703     -4.281454     10.806445
  H      -2.278522     -2.795170      9.140806
  H      -1.526400     -2.352368      6.962607
  N      -5.020395     -3.391921      5.528613
  H      -5.709870     -3.365078      6.286827
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246560802247
  N      -2.560480     -3.428174      2.666004
  C      -1.589545     -4.453669      2.264202
  C      -1.889968     -5.801175      2.887980
  N      -3.336449     -5.968846      3.088573
  C      -4.122557     -5.949801      1.840552
  C      -5.577613     -5.735719      2.217585
  N      -5.643624     -4.833663      3.370433
  Mo     -4.018596     -4.093092      4.305470
  N      -3.520099     -5.528770      5.651174
  C      -3.192273     -6.912594      5.316572
  C      -3.632293     -7.169363      3.894868
  H      -3.703645     -7.621025      5.984699
  H      -2.109714     -7.083685      5.455218
  H      -4.715670     -7.332913      3.875637
  H      -3.138828     -8.055272      3.460919
  H      -6.127142     -5.336856      1.349756
  H      -6.078574     -6.687461      2.476856
  H      -3.767810     -5.112211      1.229050
  H      -3.984775     -6.887938      1.276440
  H      -0.565641     -4.186720      2.574592
  H      -1.568199     -4.531178      1.161265
  H      -1.420150     -5.863369      3.877825
  H      -1.484392     -6.620591      2.268216
  C      -2.194781     -2.174976      2.271442
  C      -0.950123     -1.907701      1.627321
  C      -0.561090     -0.628870      1.232482
  C       0.780452     -0.498576      0.622958
  O       1.578718     -1.415488      0.473010
  C       1.192002      0.871606      0.066875
  O       0.605691      1.526031     -0.740750
  F       2.421689      1.239808      0.522605
  C      -1.396791      0.491782      1.439439
  C      -2.628959      0.267779      2.013986
  C      -3.048677     -1.018507      2.420202
  C      -4.395552     -1.123708      2.872160
  O      -4.935464     -2.152980      3.322048
  C      -6.970164     -4.560091      3.782938
  C      -7.389465     -5.030805      5.032049
  C      -8.698264     -4.809355      5.482879
  C      -9.158339     -5.268926      6.810537
  O     -10.332809     -5.461686      7.103201
  C      -8.098289     -5.370362      7.918871
  O      -7.087826     -4.731871      8.013698
  F      -8.485342     -6.213539      8.905559
  C      -9.623046     -4.148930      4.648464
  C      -9.210578     -3.664699      3.420391
  C      -7.885771     -3.839006      2.976995
  C      -7.457452     -3.176524      1.726127
  O      -8.219373     -2.593282      0.965516
  C      -3.487225     -5.211728      7.010109
  C      -4.033225     -6.061720      7.971610
  C      -4.061547     -5.713871      9.333086
  C      -4.763455     -6.484018     10.370457
  O      -4.759228     -6.148462     11.563763
  C      -5.542801     -7.732256      9.972567
  O      -5.681823     -8.258644      8.899251
  F      -6.144074     -8.284202     11.066410
  C      -3.392433     -4.530966      9.751492
  C      -2.789998     -3.711750      8.828846
  C      -2.866128     -3.985672      7.434024
  C      -2.215495     -3.099223      6.533401
  O      -2.343527     -3.080716      5.266468
  H      -0.238099     -2.700178      1.417164
  H      -1.096927      1.491028      1.129667
  H      -3.327548      1.095717      2.155181
  H      -5.019277     -0.211138      2.782798
  H      -6.676071     -5.582896      5.642815
  H     -10.642872     -4.000991      5.004323
  H      -9.890774     -3.101459      2.779362
  H      -6.364157     -3.203595      1.522842
  H      -4.523211     -6.979687      7.660075
  H      -3.384606     -4.291664     10.814516
  H      -2.275537     -2.803244      9.150130
  H      -1.524481     -2.358109      6.970554
  N      -5.022884     -3.396630      5.538295
  H      -5.710039     -3.373400      6.298787
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246585511755
  N      -2.560118     -3.426887      2.669747
  C      -1.589311     -4.451838      2.266162
  C      -1.887548     -5.798440      2.892317
  N      -3.334120     -5.967859      3.093311
  C      -4.119508     -5.952512      1.844698
  C      -5.575229     -5.739864      2.220668
  N      -5.641971     -4.836218      3.372450
  Mo     -4.019413     -4.094325      4.311334
  N      -3.520267     -5.530447      5.655449
  C      -3.188685     -6.913305      5.320519
  C      -3.626832     -7.170561      3.898461
  H      -3.698252     -7.622248      5.989403
  H      -2.105455     -7.080727      5.458408
  H      -4.709313     -7.339182      3.876283
  H      -3.128417     -8.054201      3.465496
  H      -6.124209     -5.341211      1.352377
  H      -6.076251     -6.691327      2.480368
  H      -3.765625     -5.116135      1.231111
  H      -3.979703     -6.891929      1.283215
  H      -0.564069     -4.184837      2.572222
  H      -1.571687     -4.530333      1.163214
  H      -1.417822     -5.858192      3.882343
  H      -1.480754     -6.618115      2.273735
  C      -2.196738     -2.174339      2.272354
  C      -0.954311     -1.906655      1.622992
  C      -0.566411     -0.628192      1.226852
  C       0.773670     -0.497224      0.614216
  O       1.575553     -1.411873      0.470947
  C       1.177801      0.870544      0.046117
  O       0.584233      1.521224     -0.759071
  F       2.411571      1.241874      0.489389
  C      -1.401463      0.492492      1.437080
  C      -2.631170      0.268825      2.016538
  C      -3.049898     -1.017486      2.424232
  C      -4.394807     -1.121945      2.881288
  O      -4.933626     -2.151683      3.331754
  C      -6.969132     -4.559205      3.780718
  C      -7.395251     -5.030190      5.027416
  C      -8.704135     -4.802644      5.474117
  C      -9.170444     -5.261119      6.799713
  O     -10.346190     -5.444539      7.091679
  C      -8.112076     -5.374486      7.910155
  O      -7.102130     -4.737014      8.013105
  F      -8.502178     -6.227227      8.887470
  C      -9.622932     -4.135424      4.638135
  C      -9.203994     -3.651552      3.412190
  C      -7.878512     -3.832359      2.973118
  C      -7.442805     -3.171687      1.723678
  O      -8.199735     -2.584736      0.960983
  C      -3.488370     -5.213587      7.014841
  C      -4.034797     -6.063552      7.975836
  C      -4.058702     -5.718878      9.338508
  C      -4.755358     -6.492237     10.376301
  O      -4.741796     -6.163244     11.571666
  C      -5.540765     -7.736204      9.977287
  O      -5.684914     -8.258518      8.902570
  F      -6.140846     -8.289148     11.071041
  C      -3.387760     -4.536709      9.756999
  C      -2.787442     -3.716371      8.834063
  C      -2.865375     -3.988914      7.438967
  C      -2.215693     -3.101978      6.538395
  O      -2.345025     -3.083462      5.271164
  H      -0.243753     -2.699997      1.411201
  H      -1.102525      1.492064      1.127384
  H      -3.328557      1.097304      2.160452
  H      -5.018576     -0.209073      2.795996
  H      -6.686718     -5.586564      5.640018
  H     -10.643115     -3.982186      4.990668
  H      -9.879235     -3.084030      2.769738
  H      -6.349180     -3.204628      1.523329
  H      -4.526397     -6.980656      7.663959
  H      -3.376795     -4.299183     10.820389
  H      -2.272397     -2.808324      9.155767
  H      -1.524384     -2.360689      6.974570
  N      -5.025732     -3.401597      5.544659
  H      -5.711203     -3.378758      6.306655
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246609872506
  N      -2.560060     -3.426228      2.673182
  C      -1.588451     -4.450109      2.269039
  C      -1.884276     -5.795731      2.898261
  N      -3.330825     -5.967778      3.098646
  C      -4.115151     -5.955536      1.849168
  C      -5.571709     -5.744508      2.223702
  N      -5.639583     -4.839565      3.374219
  Mo     -4.019889     -4.096534      4.317946
  N      -3.520222     -5.532692      5.660645
  C      -3.185195     -6.914572      5.325505
  C      -3.620921     -7.172147      3.902825
  H      -3.693453     -7.624395      5.994429
  H      -2.101535     -7.079274      5.463674
  H      -4.702557     -7.345207      3.877474
  H      -3.117924     -8.053951      3.471347
  H      -6.119272     -5.345924      1.354380
  H      -6.073305     -6.695621      2.483094
  H      -3.761998     -5.119694      1.234524
  H      -3.973204     -6.895518      1.289191
  H      -0.562201     -4.182811      2.571722
  H      -1.573765     -4.530208      1.166186
  H      -1.415547     -5.852173      3.888999
  H      -1.474390     -6.615575      2.281943
  C      -2.199358     -2.174476      2.273018
  C      -0.960782     -1.906059      1.615703
  C      -0.574784     -0.627662      1.218481
  C       0.762201     -0.496299      0.598947
  O       1.564571     -1.410112      0.454315
  C       1.161296      0.870916      0.025240
  O       0.561550      1.521578     -0.775172
  F       2.399169      1.241797      0.458259
  C      -1.408064      0.493401      1.434849
  C      -2.634137      0.269467      2.021503
  C      -3.051128     -1.017094      2.430344
  C      -4.393539     -1.121042      2.894213
  O      -4.931177     -2.151815      3.343799
  C      -6.967315     -4.557956      3.777440
  C      -7.401254     -5.029149      5.021532
  C      -8.709961     -4.794395      5.463778
  C      -9.182760     -5.251775      6.787258
  O     -10.360046     -5.424446      7.078379
  C      -8.126358     -5.379258      7.899008
  O      -7.115658     -4.744954      8.010807
  F      -8.520789     -6.241493      8.866556
  C      -9.621807     -4.119368      4.626034
  C      -9.195560     -3.636242      3.402472
  C      -7.869412     -3.824693      2.968040
  C      -7.425476     -3.165797      1.720197
  O      -8.176648     -2.574427      0.955440
  C      -3.489036     -5.215881      7.020566
  C      -4.035974     -6.066008      7.980693
  C      -4.055786     -5.724274      9.344590
  C      -4.747425     -6.500544     10.383004
  O      -4.724127     -6.177742     11.580294
  C      -5.539730     -7.739500      9.983570
  O      -5.689906     -8.257997      8.907725
  F      -6.138769     -8.292686     11.077546
  C      -3.383026     -4.542977      9.763077
  C      -2.784618     -3.721420      8.840030
  C      -2.864133     -3.992390      7.444739
  C      -2.215686     -3.105208      6.543773
  O      -2.346117     -3.086911      5.276383
  H      -0.251639     -2.699489      1.399274
  H      -1.110619      1.493343      1.125027
  H      -3.330181      1.098254      2.170148
  H      -5.017004     -0.207502      2.814962
  H      -6.698043     -5.590627      5.635681
  H     -10.642183     -3.959961      4.975202
  H      -9.865073     -3.063837      2.758398
  H      -6.331429     -3.205093      1.523358
  H      -4.529409     -6.982044      7.668417
  H      -3.368962     -4.307294     10.826835
  H      -2.269213     -2.813699      9.162135
  H      -1.524547     -2.363037      6.978649
  N      -5.028126     -3.408330      5.552245
  H      -5.711661     -3.386472      6.316018
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246639844197
  N      -2.561457     -3.427540      2.674908
  C      -1.590426     -4.450422      2.267607
  C      -1.881369     -5.794283      2.902556
  N      -3.327414     -5.970516      3.103941
  C      -4.111755     -5.962880      1.854170
  C      -5.568891     -5.753973      2.228003
  N      -5.637698     -4.845979      3.375285
  Mo     -4.021412     -4.100553      4.324300
  N      -3.519720     -5.535313      5.665950
  C      -3.179232     -6.915845      5.331483
  C      -3.613196     -7.175619      3.908746
  H      -3.684405     -7.627250      6.001109
  H      -2.094881     -7.076602      5.469665
  H      -4.693910     -7.353835      3.881475
  H      -3.105303     -8.055598      3.479174
  H      -6.115874     -5.357704      1.357074
  H      -6.070197     -6.704718      2.489119
  H      -3.760517     -5.127543      1.237836
  H      -3.967474     -6.903448      1.295796
  H      -0.562237     -4.182457      2.563185
  H      -1.582631     -4.533759      1.164963
  H      -1.412496     -5.845162      3.893643
  H      -1.467568     -6.614733      2.289599
  C      -2.203477     -2.176337      2.273170
  C      -0.969715     -1.906353      1.606804
  C      -0.585986     -0.627283      1.210498
  C       0.746650     -0.494840      0.581589
  O       1.546447     -1.408934      0.426088
  C       1.144480      0.875267      0.013325
  O       0.542755      1.530711     -0.781436
  F       2.384298      1.242350      0.444762
  C      -1.416401      0.494315      1.436365
  C      -2.638167      0.269112      2.031232
  C      -3.053166     -1.018376      2.439121
  C      -4.392941     -1.122629      2.910235
  O      -4.929656     -2.155285      3.356722
  C      -6.965846     -4.557230      3.772302
  C      -7.409128     -5.027454      5.013731
  C      -8.717114     -4.782049      5.451148
  C      -9.197399     -5.237256      6.772554
  O     -10.376816     -5.393422      7.063482
  C      -8.143395     -5.385027      7.884540
  O      -7.130557     -4.756699      8.007828
  F      -8.543846     -6.259653      8.838800
  C      -9.619903     -4.097073      4.611345
  C      -9.184909     -3.616407      3.390099
  C      -7.858573     -3.816005      2.960567
  C      -7.404616     -3.160616      1.713964
  O      -8.148098     -2.562357      0.947383
  C      -3.488698     -5.217761      7.026351
  C      -4.035408     -6.067923      7.985990
  C      -4.050378     -5.728376      9.351000
  C      -4.735350     -6.507562     10.391244
  O      -4.700312     -6.190716     11.590314
  C      -5.535685     -7.740774      9.992821
  O      -5.695147     -8.254730      8.915997
  F      -6.131266     -8.294682     11.088221
  C      -3.376138     -4.547540      9.768341
  C      -2.780636     -3.724605      8.844636
  C      -2.862258     -3.994538      7.449368
  C      -2.216536     -3.107128      6.546837
  O      -2.348429     -3.089739      5.279418
  H      -0.261792     -2.698965      1.382930
  H      -1.120588      1.494962      1.127335
  H      -3.332701      1.097882      2.187119
  H      -5.015756     -0.208069      2.839152
  H      -6.712464     -5.595387      5.629465
  H     -10.640004     -3.928848      4.957172
  H      -9.847058     -3.037783      2.743980
  H      -6.310397     -3.210392      1.520168
  H      -4.530620     -6.983154      7.673961
  H      -3.358318     -4.313364     10.832395
  H      -2.265314     -2.816673      9.166412
  H      -1.526177     -2.362921      6.979580
  N      -5.031274     -3.417893      5.560009
  H      -5.711239     -3.394494      6.326855
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246670695265
  N      -2.563678     -3.429822      2.675615
  C      -1.593630     -4.451898      2.265079
  C      -1.878627     -5.793324      2.907499
  N      -3.323974     -5.974650      3.109310
  C      -4.108214     -5.970830      1.859251
  C      -5.565834     -5.764261      2.231920
  N      -5.636329     -4.853042      3.375530
  Mo     -4.023840     -4.105119      4.330588
  N      -3.519259     -5.537926      5.671408
  C      -3.172637     -6.916922      5.337831
  C      -3.605664     -7.179599      3.915359
  H      -3.674208     -7.630442      6.008043
  H      -2.087622     -7.073724      5.476179
  H      -4.685777     -7.361573      3.887913
  H      -3.094399     -8.058290      3.487066
  H      -6.112769     -5.371782      1.359069
  H      -6.065854     -6.715071      2.495605
  H      -3.759193     -5.135137      1.242211
  H      -3.961360     -6.911332      1.301438
  H      -0.563811     -4.181886      2.553061
  H      -1.593117     -4.540112      1.162788
  H      -1.409941     -5.836706      3.899149
  H      -1.460085     -6.615094      2.299433
  C      -2.208149     -2.178875      2.273508
  C      -0.980147     -1.907672      1.596742
  C      -0.598663     -0.627514      1.202317
  C       0.727877     -0.494544      0.560416
  O       1.521028     -1.410600      0.384514
  C       1.128200      0.880483      0.005705
  O       0.527522      1.543937     -0.783022
  F       2.368454      1.241205      0.441188
  C      -1.424741      0.495008      1.440342
  C      -2.641787      0.268496      2.044365
  C      -3.054982     -1.020179      2.450065
  C      -4.391963     -1.125212      2.928760
  O      -4.928321     -2.160192      3.370558
  C      -6.964806     -4.556210      3.765915
  C      -7.417559     -5.025351      5.004527
  C      -8.724761     -4.768553      5.437139
  C      -9.212688     -5.221911      6.756289
  O     -10.394453     -5.358574      7.047231
  C      -8.161781     -5.394996      7.867370
  O      -7.145400     -4.775388      8.003821
  F      -8.569963     -6.283574      8.805482
  C      -9.617729     -4.073049      4.595369
  C      -9.173686     -3.595036      3.376458
  C      -7.847485     -3.806505      2.951749
  C      -7.382706     -3.154664      1.706894
  O      -8.117245     -2.547383      0.939088
  C      -3.487327     -5.219440      7.032213
  C      -4.033017     -6.069618      7.991805
  C      -4.043450     -5.731275      9.357645
  C      -4.722255     -6.512260     10.400472
  O      -4.676969     -6.199244     11.600577
  C      -5.529455     -7.740800     10.004283
  O      -5.698423     -8.251153      8.927113
  F      -6.120437     -8.295467     11.101943
  C      -3.368386     -4.550389      9.773038
  C      -2.776137     -3.726111      8.848364
  C      -2.859988     -3.995629      7.453249
  C      -2.217821     -3.108150      6.548483
  O      -2.351430     -3.092053      5.280944
  H      -0.274388     -2.699268      1.362136
  H      -1.130314      1.496315      1.132242
  H      -3.334399      1.097172      2.209268
  H      -5.013532     -0.209184      2.867328
  H      -6.727644     -5.600178      5.621464
  H     -10.637301     -3.895617      4.938176
  H      -9.827942     -3.009690      2.728341
  H      -6.288533     -3.216878      1.515981
  H      -4.529352     -6.984440      7.680352
  H      -3.347178     -4.316995     10.837236
  H      -2.261216     -2.817622      9.169300
  H      -1.528383     -2.361642      6.978815
  N      -5.034426     -3.428355      5.568526
  H      -5.709622     -3.403066      6.339455
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246696868825
  N      -2.566568     -3.432911      2.674170
  C      -1.598804     -4.455164      2.259825
  C      -1.878002     -5.793681      2.910143
  N      -3.322632     -5.979341      3.112749
  C      -4.107192     -5.978474      1.862847
  C      -5.564897     -5.773792      2.234693
  N      -5.636978     -4.859167      3.374662
  Mo     -4.027438     -4.108547      4.334075
  N      -3.519508     -5.539164      5.674701
  C      -3.167149     -6.916882      5.342457
  C      -3.601009     -7.183156      3.920953
  H      -3.664831     -7.632137      6.013856
  H      -2.081453     -7.069820      5.480259
  H      -4.681006     -7.366683      3.895816
  H      -3.088875     -8.061482      3.492912
  H      -6.113297     -5.386413      1.360408
  H      -6.062292     -6.725084      2.502388
  H      -3.760513     -5.142234      1.245246
  H      -3.958318     -6.918858      1.305324
  H      -0.567560     -4.182492      2.539937
  H      -1.605674     -4.548794      1.157952
  H      -1.408976     -5.829268      3.902002
  H      -1.456141     -6.617511      2.307057
  C      -2.212152     -2.181807      2.273397
  C      -0.988514     -1.910065      1.588961
  C      -0.607885     -0.628545      1.198207
  C       0.713097     -0.495127      0.545028
  O       1.497574     -1.413660      0.344820
  C       1.120184      0.885764      0.010695
  O       0.526030      1.558520     -0.775079
  F       2.357417      1.239528      0.459646
  C      -1.429415      0.494918      1.447627
  C      -2.643382      0.267534      2.057696
  C      -3.056206     -1.022442      2.459475
  C      -4.391509     -1.128603      2.942493
  O      -4.928628     -2.165657      3.379078
  C      -6.965584     -4.555601      3.760014
  C      -7.425129     -5.023350      4.996608
  C      -8.731797     -4.757361      5.425699
  C      -9.225702     -5.209378      6.742984
  O     -10.409328     -5.327318      7.034735
  C      -8.177756     -5.407424      7.852309
  O      -7.158201     -4.796008      8.001112
  F      -8.592742     -6.309827      8.773785
  C      -9.616945     -4.053837      4.582509
  C      -9.166161     -3.578336      3.365065
  C      -7.840461     -3.799397      2.943736
  C      -7.367069     -3.151038      1.700281
  O      -8.093822     -2.535033      0.932108
  C      -3.485642     -5.219377      7.035604
  C      -4.028992     -6.069264      7.996379
  C      -4.035331     -5.730666      9.362474
  C      -4.708526     -6.512218     10.408598
  O      -4.656877     -6.199607     11.608700
  C      -5.518153     -7.739733     10.015780
  O      -5.694647     -8.248417      8.939030
  F      -6.102641     -8.296072     11.116483
  C      -3.360452     -4.548793      9.774918
  C      -2.771850     -3.723731      8.848541
  C      -2.858264     -3.994130      7.453737
  C      -2.219814     -3.106739      6.546489
  O      -2.355102     -3.092193      5.278688
  H      -0.285685     -2.701153      1.343785
  H      -1.135039      1.496839      1.141402
  H      -3.334113      1.096180      2.230564
  H      -5.011656     -0.211159      2.888819
  H      -6.740363     -5.603250      5.614480
  H     -10.635920     -3.869199      4.923349
  H      -9.814244     -2.987802      2.715411
  H      -6.273335     -3.225114      1.510716
  H      -4.525302     -6.984569      7.686310
  H      -3.336418     -4.314967     10.839003
  H      -2.257405     -2.814363      9.167786
  H      -1.531077     -2.358375      6.974712
  N      -5.037430     -3.435861      5.574295
  H      -5.707606     -3.408095      6.349407
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246714944736
  N      -2.568447     -3.434730      2.672796
  C      -1.602290     -4.457765      2.257225
  C      -1.878651     -5.793994      2.912799
  N      -3.323050     -5.981655      3.114818
  C      -4.107147     -5.981495      1.864775
  C      -5.564923     -5.777603      2.235360
  N      -5.638541     -4.861186      3.373643
  Mo     -4.030711     -4.109177      4.335654
  N      -3.520659     -5.538999      5.676303
  C      -3.165462     -6.916173      5.344967
  C      -3.600789     -7.184385      3.924326
  H      -3.661236     -7.632064      6.017173
  H      -2.079431     -7.067108      5.482223
  H      -4.681157     -7.366589      3.902066
  H      -3.090374     -8.063301      3.495489
  H      -6.114798     -5.393770      1.360502
  H      -6.059938     -6.729548      2.505880
  H      -3.761435     -5.144699      1.247382
  H      -3.957152     -6.921694      1.307178
  H      -0.570688     -4.182626      2.533465
  H      -1.612260     -4.555310      1.155642
  H      -1.410056     -5.824264      3.905004
  H      -1.455290     -6.619819      2.313435
  C      -2.214034     -2.183528      2.273296
  C      -0.992662     -1.912488      1.584514
  C      -0.611719     -0.630200      1.196429
  C       0.705432     -0.497032      0.535844
  O       1.482868     -1.417531      0.317555
  C       1.118735      0.887349      0.016594
  O       0.531569      1.565409     -0.769997
  F       2.351766      1.237552      0.478873
  C      -1.429950      0.494048      1.452782
  C      -2.642692      0.267035      2.065566
  C      -3.056209     -1.023614      2.464647
  C      -4.390712     -1.130200      2.949418
  O      -4.929043     -2.168103      3.383239
  C      -6.967281     -4.554439      3.756392
  C      -7.430222     -5.021984      4.991536
  C      -8.737118     -4.752044      5.418390
  C      -9.234793     -5.204597      6.733909
  O     -10.419480     -5.310248      7.026335
  C      -8.189192     -5.421406      7.841780
  O      -7.168033     -4.815035      7.999784
  F      -8.608424     -6.334842      8.749780
  C      -9.618064     -4.044317      4.574572
  C      -9.163613     -3.569276      3.358185
  C      -7.838111     -3.794650      2.938904
  C      -7.359558     -3.147708      1.697014
  O      -8.081434     -2.525659      0.928990
  C      -3.484674     -5.218312      7.037096
  C      -4.025366     -6.067855      7.999593
  C      -4.028773     -5.728573      9.365596
  C      -4.698368     -6.509806     10.414373
  O      -4.645859     -6.194795     11.613720
  C      -5.505271     -7.740235     10.024643
  O      -5.684348     -8.249853      8.948853
  F      -6.083968     -8.298360     11.127954
  C      -3.354606     -4.545381      9.775462
  C      -2.768928     -3.720138      8.847381
  C      -2.857577     -3.991874      7.452837
  C      -2.221417     -3.104730      6.544017
  O      -2.357892     -3.091267      5.275822
  H      -0.293078     -2.704182      1.332205
  H      -1.134681      1.496157      1.147854
  H      -3.331985      1.095941      2.242772
  H      -5.009748     -0.211799      2.899550
  H      -6.748176     -5.604284      5.610099
  H     -10.636919     -3.856703      4.914162
  H      -9.808463     -2.975937      2.707849
  H      -6.266222     -3.228926      1.508109
  H      -4.520887     -6.984018      7.690893
  H      -3.328830     -4.310557     10.839306
  H      -2.254658     -2.810109      9.164965
  H      -1.532656     -2.355863      6.971134
  N      -5.039441     -3.438491      5.577935
  H      -5.705835     -3.411023      6.356262
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246727245537
  N      -2.569006     -3.435253      2.671731
  C      -1.603825     -4.459340      2.256524
  C      -1.880107     -5.794307      2.914189
  N      -3.324665     -5.981649      3.115388
  C      -4.108169     -5.981068      1.865183
  C      -5.565987     -5.776955      2.234870
  N      -5.640408     -4.860026      3.373037
  Mo     -4.032935     -4.107495      4.335414
  N      -3.522017     -5.537869      5.676269
  C      -3.166680     -6.915170      5.345477
  C      -3.603453     -7.183695      3.925408
  H      -3.662366     -7.630682      6.018151
  H      -2.080595     -7.065762      5.482269
  H      -4.684332     -7.363361      3.905456
  H      -3.095738     -8.063636      3.495546
  H      -6.116903     -5.394488      1.360189
  H      -6.059660     -6.729323      2.506683
  H      -3.762263     -5.144274      1.247891
  H      -3.958193     -6.921391      1.307734
  H      -0.572310     -4.182962      2.531821
  H      -1.613963     -4.558538      1.155031
  H      -1.412005     -5.822572      3.906609
  H      -1.457107     -6.621458      2.316393
  C      -2.213898     -2.184196      2.272754
  C      -0.992628     -1.914375      1.583115
  C      -0.610662     -0.631961      1.196446
  C       0.705037     -0.499079      0.533485
  O       1.478886     -1.420559      0.306218
  C       1.122445      0.886727      0.022634
  O       0.542401      1.565391     -0.768821
  F       2.349927      1.237897      0.498363
  C      -1.427528      0.492739      1.454738
  C      -2.640644      0.266816      2.067113
  C      -3.055362     -1.023941      2.465091
  C      -4.389768     -1.130297      2.949583
  O      -4.929123     -2.167916      3.383524
  C      -6.969289     -4.553445      3.755499
  C      -7.432770     -5.021547      4.989939
  C      -8.740332     -4.752004      5.415794
  C      -9.239478     -5.205943      6.730118
  O     -10.424495     -5.306885      7.022989
  C      -8.194948     -5.431598      7.837373
  O      -7.174061     -4.826025      7.999851
  F      -8.614860     -6.351512      8.738004
  C      -9.620514     -4.043605      4.571905
  C      -9.165194     -3.567654      3.356092
  C      -7.839533     -3.792903      2.937641
  C      -7.359335     -3.145855      1.696851
  O      -8.079653     -2.521519      0.929007
  C      -3.484604     -5.216641      7.036834
  C      -4.023050     -6.065941      8.000990
  C      -4.024794     -5.726065      9.366765
  C      -4.692420     -6.506997     10.417041
  O      -4.642393     -6.188873     11.615488
  C      -5.494016     -7.742044     10.029329
  O      -5.672246     -8.253635      8.954446
  F      -6.068334     -8.301932     11.134337
  C      -3.351600     -4.541596      9.774987
  C      -2.767891     -3.716508      8.845574
  C      -2.857996     -3.989530      7.451206
  C      -2.222549     -3.102638      6.541826
  O      -2.359476     -3.089727      5.273300
  H      -0.295491     -2.707367      1.328380
  H      -1.130906      1.494772      1.150582
  H      -3.329214      1.096157      2.244918
  H      -5.008409     -0.211646      2.899629
  H      -6.751294     -5.603786      5.609152
  H     -10.639666     -3.856399      4.910808
  H      -9.809535     -2.973805      2.705716
  H      -6.266185     -3.229168      1.508057
  H      -4.517540     -6.982977      7.693294
  H      -3.325044     -4.305771     10.838589
  H      -2.253713     -2.806025      9.161920
  H      -1.533354     -2.354172      6.968735
  N      -5.040445     -3.437267      5.579157
  H      -5.704854     -3.412326      6.359253
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246855668468
  N      -2.577711     -3.439881      2.671126
  C      -1.609634     -4.462000      2.257144
  C      -1.882453     -5.797209      2.915735
  N      -3.326242     -5.988050      3.119481
  C      -4.111904     -5.992140      1.870585
  C      -5.570454     -5.790020      2.239501
  N      -5.646663     -4.871153      3.377375
  Mo     -4.038762     -4.114146      4.335668
  N      -3.518534     -5.540816      5.678856
  C      -3.159369     -6.917419      5.349776
  C      -3.598996     -7.190351      3.931626
  H      -3.651087     -7.633052      6.025196
  H      -2.072413     -7.063620      5.484116
  H      -4.679373     -7.373178      3.915263
  H      -3.089834     -8.069427      3.501751
  H      -6.121297     -5.408857      1.364309
  H      -6.063157     -6.742663      2.511973
  H      -3.767974     -5.156333      1.250869
  H      -3.960446     -6.933484      1.315227
  H      -0.578963     -4.182540      2.532539
  H      -1.618906     -4.561705      1.155710
  H      -1.412922     -5.823731      3.907493
  H      -1.458625     -6.623842      2.317859
  C      -2.223860     -2.188158      2.273137
  C      -1.000644     -1.916122      1.587573
  C      -0.619813     -0.633070      1.202189
  C       0.698579     -0.496870      0.545587
  O       1.476481     -1.416113      0.322958
  C       1.115117      0.889855      0.037119
  O       0.540697      1.564370     -0.761923
  F       2.335031      1.248402      0.526856
  C      -1.440682      0.489671      1.456274
  C      -2.655625      0.261661      2.064064
  C      -3.068544     -1.029805      2.462055
  C      -4.403283     -1.139398      2.944427
  O      -4.939606     -2.177657      3.380777
  C      -6.975707     -4.552277      3.749334
  C      -7.453246     -5.007524      4.983557
  C      -8.761710     -4.722053      5.397001
  C      -9.274455     -5.156915      6.712439
  O     -10.462417     -5.240988      6.998679
  C      -8.240047     -5.380762      7.829427
  O      -7.214037     -4.783636      7.990997
  F      -8.677723     -6.281620      8.740732
  C      -9.628350     -4.011664      4.540557
  C      -9.158413     -3.547478      3.325687
  C      -7.830958     -3.786675      2.920760
  C      -7.330882     -3.147633      1.684102
  O      -8.036844     -2.519540      0.905946
  C      -3.481174     -5.218183      7.039865
  C      -4.006128     -6.074781      8.005167
  C      -3.994264     -5.743963      9.373550
  C      -4.636650     -6.540232     10.428402
  O      -4.581185     -6.224187     11.627038
  C      -5.420369     -7.788628     10.045208
  O      -5.602071     -8.299277      8.970495
  F      -5.972463     -8.361953     11.154623
  C      -3.338785     -4.548606      9.779320
  C      -2.777096     -3.711077      8.847249
  C      -2.865041     -3.985790      7.453218
  C      -2.236631     -3.095074      6.542630
  O      -2.370159     -3.087376      5.273425
  H      -0.301356     -2.708307      1.336429
  H      -1.144856      1.492277      1.153052
  H      -3.346606      1.089634      2.238642
  H      -5.025174     -0.223158      2.891076
  H      -6.782944     -5.592713      5.612012
  H     -10.648295     -3.811948      4.869708
  H      -9.791287     -2.950739      2.666767
  H      -6.236618     -3.242022      1.507510
  H      -4.492230     -6.996150      7.697828
  H      -3.307684     -4.314945     10.843256
  H      -2.274303     -2.793884      9.162385
  H      -1.551999     -2.341951      6.968628
  N      -5.041761     -3.447089      5.585505
  H      -5.701291     -3.428695      6.370403
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246810422200
  N      -2.583830     -3.442256      2.662942
  C      -1.613269     -4.466404      2.257934
  C      -1.893113     -5.801614      2.913368
  N      -3.337721     -5.988245      3.115961
  C      -4.122520     -5.996297      1.866300
  C      -5.582541     -5.792966      2.230570
  N      -5.661289     -4.869527      3.367585
  Mo     -4.050806     -4.110970      4.319068
  N      -3.527577     -5.532036      5.672321
  C      -3.170841     -6.910721      5.348663
  C      -3.611218     -7.188842      3.931668
  H      -3.664326     -7.622362      6.026599
  H      -2.084100     -7.057010      5.483725
  H      -4.691986     -7.369654      3.917152
  H      -3.104017     -8.070020      3.504047
  H      -6.132056     -5.414035      1.353965
  H      -6.075013     -6.744880      2.505368
  H      -3.776513     -5.163854      1.243085
  H      -3.970805     -6.940452      1.315712
  H      -0.584903     -4.188069      2.542687
  H      -1.612260     -4.564473      1.156342
  H      -1.424979     -5.831336      3.905493
  H      -1.472641     -6.629190      2.314612
  C      -2.223043     -2.190800      2.268370
  C      -0.988670     -1.920762      1.601818
  C      -0.601676     -0.638971      1.218789
  C       0.728509     -0.502639      0.587288
  O       1.514148     -1.420542      0.386875
  C       1.147683      0.880859      0.073569
  O       0.589792      1.541062     -0.748811
  F       2.354051      1.252751      0.586858
  C      -1.428886      0.483192      1.453405
  C      -2.653506      0.257524      2.041869
  C      -3.071259     -1.032606      2.440063
  C      -4.410943     -1.141837      2.907485
  O      -4.948334     -2.177457      3.348953
  C      -6.989294     -4.553380      3.744068
  C      -7.458527     -5.002360      4.983440
  C      -8.762026     -4.709107      5.406874
  C      -9.260007     -5.127462      6.732807
  O     -10.444135     -5.201936      7.037209
  C      -8.208437     -5.369022      7.830207
  O      -7.150033     -4.819361      7.946268
  F      -8.631087     -6.278747      8.739557
  C      -9.633301     -3.999691      4.553967
  C      -9.171947     -3.543288      3.332475
  C      -7.847760     -3.787176      2.919006
  C      -7.351327     -3.150669      1.680387
  O      -8.058228     -2.517014      0.907194
  C      -3.498383     -5.204932      7.033595
  C      -4.012390     -6.067902      8.000260
  C      -3.991663     -5.745002      9.371029
  C      -4.603509     -6.559783     10.430545
  O      -4.547912     -6.243440     11.628678
  C      -5.346732     -7.835962     10.053654
  O      -5.518280     -8.353413      8.980609
  F      -5.865827     -8.429220     11.168374
  C      -3.364746     -4.533445      9.774887
  C      -2.828030     -3.682256      8.840476
  C      -2.901860     -3.963627      7.447226
  C      -2.274739     -3.070137      6.538243
  O      -2.392864     -3.072737      5.267545
  H      -0.286557     -2.715106      1.366725
  H      -1.128343      1.485011      1.151771
  H      -3.347494      1.085958      2.201184
  H      -5.035858     -0.228787      2.837479
  H      -6.786286     -5.587509      5.609737
  H     -10.649688     -3.793821      4.890106
  H      -9.808027     -2.946768      2.676483
  H      -6.258428     -3.247539      1.499043
  H      -4.486177     -6.995308      7.692991
  H      -3.336097     -4.298666     10.838571
  H      -2.345661     -2.753925      9.154707
  H      -1.601051     -2.309061      6.967366
  N      -5.047952     -3.440583      5.573784
  H      -5.703965     -3.433829      6.362658
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246892381841
  N      -2.583751     -3.443566      2.658585
  C      -1.614198     -4.469396      2.255015
  C      -1.897349     -5.804040      2.909887
  N      -3.342344     -5.988631      3.111844
  C      -4.125962     -5.998313      1.861325
  C      -5.586329     -5.795654      2.223951
  N      -5.666316     -4.868592      3.358151
  Mo     -4.055962     -4.110865      4.310346
  N      -3.532792     -5.529704      5.668104
  C      -3.176757     -6.909015      5.345680
  C      -3.616888     -7.188360      3.928654
  H      -3.670657     -7.620116      6.023560
  H      -2.090159     -7.055941      5.481363
  H      -4.697921     -7.368171      3.913763
  H      -3.110117     -8.070177      3.502017
  H      -6.135857     -5.419724      1.346121
  H      -6.077703     -6.747149      2.501867
  H      -3.779611     -5.166692      1.237066
  H      -3.973401     -6.943246      1.312267
  H      -0.585872     -4.193639      2.542020
  H      -1.611364     -4.566899      1.153383
  H      -1.430027     -5.834649      3.902304
  H      -1.477849     -6.632357      2.311500
  C      -2.219160     -2.191979      2.267466
  C      -0.981570     -1.921962      1.606678
  C      -0.592049     -0.640079      1.226882
  C       0.741280     -0.503332      0.602265
  O       1.527253     -1.421207      0.403212
  C       1.163025      0.880690      0.092245
  O       0.610017      1.541159     -0.733133
  F       2.362436      1.256342      0.619178
  C      -1.419852      0.482367      1.458064
  C      -2.647286      0.256984      2.040566
  C      -3.067263     -1.033197      2.436228
  C      -4.408746     -1.142313      2.898116
  O      -4.947587     -2.177929      3.337846
  C      -6.993571     -4.554442      3.738102
  C      -7.455299     -5.001450      4.980633
  C      -8.755100     -4.705273      5.412855
  C      -9.242923     -5.119490      6.743776
  O     -10.424666     -5.190784      7.058546
  C      -8.181484     -5.368747      7.829999
  O      -7.139069     -4.792566      7.961687
  F      -8.622295     -6.240220      8.767579
  C      -9.631666     -3.997397      4.564033
  C      -9.178885     -3.545841      3.337512
  C      -7.857554     -3.791593      2.915571
  C      -7.370515     -3.162692      1.669296
  O      -8.082638     -2.530634      0.899542
  C      -3.505955     -5.201452      7.029646
  C      -4.015277     -6.066963      7.996955
  C      -3.996002     -5.744141      9.367983
  C      -4.594482     -6.566282     10.429476
  O      -4.537881     -6.250079     11.627619
  C      -5.317132     -7.854948     10.055468
  O      -5.481423     -8.376509      8.983265
  F      -5.827550     -8.453472     11.171369
  C      -3.379639     -4.527036      9.771023
  C      -2.850020     -3.672218      8.836148
  C      -2.918867     -3.955401      7.443232
  C      -2.292953     -3.060007      6.535267
  O      -2.404027     -3.066294      5.264453
  H      -0.278926     -2.716453      1.373869
  H      -1.117413      1.484178      1.158163
  H      -3.341733      1.085611      2.196895
  H      -5.034015     -0.229828      2.824279
  H      -6.779645     -5.586723      5.602784
  H     -10.645711     -3.790111      4.906376
  H      -9.819867     -2.952534      2.683381
  H      -6.280495     -3.266694      1.476422
  H      -4.485292     -6.996472      7.690286
  H      -3.353257     -4.291027     10.834475
  H      -2.377379     -2.738736      9.150007
  H      -1.627621     -2.292566      6.966170
  N      -5.052421     -3.440770      5.566595
  H      -5.705749     -3.439027      6.357756
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246945951412
  N      -2.582164     -3.445969      2.664970
  C      -1.616177     -4.470955      2.252315
  C      -1.894157     -5.805399      2.909882
  N      -3.338199     -5.991955      3.116779
  C      -4.124265     -6.000495      1.867913
  C      -5.582771     -5.799436      2.235762
  N      -5.659717     -4.873849      3.368490
  Mo     -4.049671     -4.117210      4.322745
  N      -3.523350     -5.537350      5.676083
  C      -3.166428     -6.915391      5.349193
  C      -3.610295     -7.192045      3.932814
  H      -3.656270     -7.629789      6.026642
  H      -2.079258     -7.062497      5.480929
  H      -4.691133     -7.373308      3.919226
  H      -3.102899     -8.072469      3.503985
  H      -6.134132     -5.423227      1.358841
  H      -6.073790     -6.750934      2.514424
  H      -3.780614     -5.166744      1.244992
  H      -3.972071     -6.943704      1.315856
  H      -0.585191     -4.196635      2.530877
  H      -1.623489     -4.568952      1.150749
  H      -1.423152     -5.834438      3.900755
  H      -1.474412     -6.633325      2.310988
  C      -2.222101     -2.193782      2.272901
  C      -0.992289     -1.920573      1.599529
  C      -0.608255     -0.637231      1.219002
  C       0.717270     -0.498652      0.577608
  O       1.500193     -1.415866      0.364687
  C       1.137598      0.889510      0.076481
  O       0.576483      1.560115     -0.735006
  F       2.345918      1.254088      0.590588
  C      -1.432768      0.484918      1.463833
  C      -2.653475      0.256183      2.059391
  C      -3.068682     -1.035493      2.454146
  C      -4.406953     -1.146567      2.925840
  O      -4.943502     -2.184790      3.361810
  C      -6.987145     -4.548640      3.739804
  C      -7.464371     -5.000157      4.975132
  C      -8.769525     -4.705437      5.392641
  C      -9.279927     -5.134418      6.710761
  O     -10.467390     -5.198779      7.004802
  C      -8.242471     -5.342766      7.828230
  O      -7.220541     -4.737355      7.986882
  F      -8.672549     -6.240315      8.746306
  C      -9.634827     -3.993360      4.536068
  C      -9.166677     -3.536544      3.317838
  C      -7.841124     -3.782777      2.910024
  C      -7.342733     -3.153813      1.667485
  O      -8.048148     -2.523915      0.890174
  C      -3.485380     -5.212171      7.037058
  C      -3.990684     -6.077420      8.005957
  C      -3.977552     -5.747387      9.374681
  C      -4.584440     -6.563192     10.435607
  O      -4.530241     -6.244347     11.633526
  C      -5.327727     -7.837849     10.059415
  O      -5.494880     -8.357625      8.986696
  F      -5.859492     -8.423803     11.172032
  C      -3.348990     -4.536661      9.776458
  C      -2.809893     -3.688476      8.841250
  C      -2.892054     -3.967324      7.448190
  C      -2.272167     -3.070211      6.537740
  O      -2.393649     -3.071598      5.268686
  H      -0.289993     -2.712169      1.355137
  H      -1.134740      1.487611      1.162827
  H      -3.346978      1.083606      2.226521
  H      -5.031685     -0.232889      2.863078
  H      -6.797050     -5.591971      5.599787
  H     -10.653165     -3.787973      4.866849
  H      -9.799770     -2.941526      2.657590
  H      -6.251259     -3.260786      1.482880
  H      -4.466254     -7.005368      7.702010
  H      -3.319193     -4.300510     10.839833
  H      -2.330233     -2.757995      9.153754
  H      -1.606902     -2.300885      6.965784
  N      -5.048700     -3.450202      5.577847
  H      -5.700416     -3.444822      6.369523
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247021943804
  N      -2.584242     -3.448234      2.663232
  C      -1.618967     -4.474578      2.252414
  C      -1.898482     -5.807577      2.912196
  N      -3.342880     -5.992213      3.119367
  C      -4.128412     -6.002615      1.869966
  C      -5.587316     -5.800275      2.235937
  N      -5.664630     -4.873246      3.367877
  Mo     -4.054362     -4.115345      4.320021
  N      -3.526220     -5.532310      5.677809
  C      -3.170494     -6.911336      5.353474
  C      -3.615740     -7.190538      3.938065
  H      -3.660556     -7.624136      6.032474
  H      -2.083379     -7.058840      5.484793
  H      -4.696795     -7.370219      3.926152
  H      -3.110019     -8.072508      3.510441
  H      -6.138126     -5.425001      1.358324
  H      -6.078645     -6.751292      2.515719
  H      -3.783748     -5.170162      1.245889
  H      -3.976174     -6.946850      1.319648
  H      -0.587838     -4.200501      2.530856
  H      -1.625917     -4.574069      1.150982
  H      -1.427501     -5.835389      3.903076
  H      -1.480067     -6.637135      2.314665
  C      -2.222511     -2.196901      2.270640
  C      -0.990681     -1.925436      1.600332
  C      -0.604900     -0.642713      1.219635
  C       0.722480     -0.504952      0.582226
  O       1.504530     -1.422913      0.369080
  C       1.144202      0.882396      0.080550
  O       0.587640      1.549962     -0.736581
  F       2.346648      1.252042      0.604803
  C      -1.429862      0.479995      1.460475
  C      -2.652529      0.252818      2.052554
  C      -3.069252     -1.038221      2.448097
  C      -4.408499     -1.148756      2.916763
  O      -4.945530     -2.186022      3.354793
  C      -6.991592     -4.545201      3.738033
  C      -7.472262     -4.999629      4.970872
  C      -8.776083     -4.699810      5.388592
  C      -9.287390     -5.129296      6.705941
  O     -10.474502     -5.198925      7.000234
  C      -8.247648     -5.387892      7.810580
  O      -7.208993     -4.812825      7.972826
  F      -8.685943     -6.306279      8.703948
  C      -9.636631     -3.978558      4.534866
  C      -9.164926     -3.518798      3.319014
  C      -7.840304     -3.770393      2.911208
  C      -7.335495     -3.135247      1.674693
  O      -8.034796     -2.492214      0.902557
  C      -3.488525     -5.204532      7.037984
  C      -3.987338     -6.071266      8.009193
  C      -3.970830     -5.741386      9.377960
  C      -4.568324     -6.560877     10.441546
  O      -4.513839     -6.239984     11.638844
  C      -5.298954     -7.844284     10.069403
  O      -5.458631     -8.370622      8.998745
  F      -5.816919     -8.436686     11.185157
  C      -3.351103     -4.525084      9.777019
  C      -2.820355     -3.674160      8.839518
  C      -2.900903     -3.956301      7.446994
  C      -2.283735     -3.058135      6.535648
  O      -2.401899     -3.063501      5.266366
  H      -0.288452     -2.718161      1.359228
  H      -1.130259      1.482174      1.159194
  H      -3.346135      1.080766      2.216455
  H      -5.033686     -0.235704      2.850236
  H      -6.808097     -5.596460      5.594509
  H     -10.653646     -3.767828      4.866279
  H      -9.793704     -2.916001      2.661722
  H      -6.243031     -3.241498      1.495037
  H      -4.457597     -7.002515      7.707452
  H      -3.320445     -4.287519     10.840042
  H      -2.345678     -2.740483      9.150034
  H      -1.622235     -2.285433      6.963509
  N      -5.052988     -3.447043      5.575433
  H      -5.702434     -3.445772      6.369262
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246985673634
  N      -2.586463     -3.448750      2.660536
  C      -1.621226     -4.475748      2.251148
  C      -1.903425     -5.808620      2.909961
  N      -3.348391     -5.991402      3.116113
  C      -4.132556     -6.003200      1.865560
  C      -5.592420     -5.801678      2.228978
  N      -5.671547     -4.873732      3.360740
  Mo     -4.061871     -4.114702      4.311916
  N      -3.531029     -5.529103      5.674289
  C      -3.176495     -6.908848      5.351020
  C      -3.622154     -7.189062      3.935965
  H      -3.667470     -7.620875      6.030072
  H      -2.089578     -7.056977      5.482670
  H      -4.703416     -7.367290      3.924850
  H      -3.117726     -8.071997      3.508846
  H      -6.142897     -5.427074      1.350874
  H      -6.082980     -6.753009      2.509099
  H      -3.787292     -5.171180      1.241252
  H      -3.978812     -6.947889      1.316420
  H      -0.590437     -4.202684      2.531894
  H      -1.625814     -4.574204      1.149616
  H      -1.433243     -5.837485      3.901107
  H      -1.486388     -6.638760      2.312363
  C      -2.221759     -2.197334      2.271227
  C      -0.985794     -1.926159      1.608555
  C      -0.597271     -0.643308      1.231240
  C       0.734163     -0.504864      0.602887
  O       1.517738     -1.422552      0.393646
  C       1.159149      0.882874      0.105824
  O       0.616730      1.543834     -0.726061
  F       2.359266      1.250322      0.637110
  C      -1.423937      0.479238      1.467130
  C      -2.650384      0.252400      2.051349
  C      -3.069435     -1.038792      2.444416
  C      -4.410668     -1.150161      2.906328
  O      -4.948556     -2.187434      3.344039
  C      -6.998336     -4.547933      3.732901
  C      -7.471973     -4.992872      4.971710
  C      -8.771744     -4.685715      5.396428
  C      -9.272095     -5.101073      6.721981
  O     -10.455746     -5.149966      7.033919
  C      -8.220389     -5.377628      7.810559
  O      -7.165605     -4.826659      7.950305
  F      -8.663488     -6.282310      8.715658
  C      -9.635474     -3.966213      4.544316
  C      -9.171366     -3.518263      3.321009
  C      -7.850660     -3.777977      2.905402
  C      -7.353082     -3.158923      1.658183
  O      -8.057271     -2.527872      0.880468
  C      -3.496792     -5.200310      7.034207
  C      -3.987341     -6.071468      8.006375
  C      -3.968493     -5.744514      9.375967
  C      -4.551968     -6.572454     10.441222
  O      -4.497620     -6.251275     11.638354
  C      -5.256727     -7.871780     10.072831
  O      -5.416812     -8.398195      9.002272
  F      -5.781225     -8.459997     11.187765
  C      -3.364761     -4.519818      9.774470
  C      -2.846748     -3.662031      8.836106
  C      -2.921091     -3.946735      7.443763
  C      -2.307280     -3.044439      6.534094
  O      -2.417598     -3.053666      5.264320
  H      -0.282828     -2.719556      1.371865
  H      -1.122032      1.481508      1.168319
  H      -3.344770      1.080457      2.211117
  H      -5.037083     -0.238422      2.834744
  H      -6.803942     -5.583971      5.597046
  H     -10.649005     -3.748436      4.881742
  H      -9.803020     -2.918748      2.663489
  H      -6.266511     -3.289485      1.460354
  H      -4.448139     -7.007451      7.705430
  H      -3.335452     -4.281965     10.837442
  H      -2.382250     -2.723176      9.146287
  H      -1.653608     -2.266498      6.964550
  N      -5.061740     -3.448050      5.568391
  H      -5.708624     -3.456351      6.364536
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247048557383
  N      -2.585392     -3.450636      2.658853
  C      -1.621496     -4.478822      2.249435
  C      -1.905437     -5.810948      2.908970
  N      -3.350749     -5.991781      3.115035
  C      -4.134116     -6.004498      1.863823
  C      -5.594096     -5.802718      2.226417
  N      -5.673311     -4.873679      3.357134
  Mo     -4.063943     -4.114686      4.308366
  N      -3.532571     -5.527293      5.673452
  C      -3.179810     -6.907751      5.350803
  C      -3.625863     -7.188418      3.935959
  H      -3.671584     -7.619129      6.029873
  H      -2.093115     -7.057341      5.482573
  H      -4.707327     -7.365464      3.924829
  H      -3.122310     -8.072238      3.509647
  H      -6.144339     -5.429031      1.347778
  H      -6.084672     -6.753780      2.507430
  H      -3.788393     -5.172908      1.239185
  H      -3.979902     -6.949571      1.315507
  H      -0.590219     -4.207421      2.529899
  H      -1.626564     -4.577520      1.147931
  H      -1.435453     -5.839853      3.900194
  H      -1.489431     -6.642003      2.311955
  C      -2.219208     -2.199549      2.269999
  C      -0.982491     -1.929056      1.608544
  C      -0.592861     -0.646391      1.231792
  C       0.739239     -0.508410      0.604833
  O       1.522492     -1.426360      0.395605
  C       1.165894      0.879490      0.109530
  O       0.619160      1.547172     -0.714108
  F       2.356917      1.254281      0.656148
  C      -1.419098      0.476692      1.466850
  C      -2.646259      0.250526      2.049798
  C      -3.066364     -1.040471      2.442439
  C      -4.408074     -1.151373      2.902750
  O      -4.946759     -2.188527      3.340094
  C      -7.000002     -4.548845      3.730619
  C      -7.472579     -4.997490      4.968455
  C      -8.771502     -4.690568      5.395902
  C      -9.270910     -5.110916      6.720104
  O     -10.453710     -5.145252      7.037314
  C      -8.217989     -5.383947      7.808316
  O      -7.165079     -4.829437      7.948136
  F      -8.663476     -6.280686      8.720296
  C      -9.635502     -3.967243      4.547237
  C      -9.172676     -3.516261      3.324614
  C      -7.852829     -3.776162      2.906227
  C      -7.357344     -3.155342      1.658990
  O      -8.059906     -2.510746      0.890991
  C      -3.498726     -5.197538      7.032896
  C      -3.986291     -6.069327      8.006291
  C      -3.968751     -5.740924      9.375501
  C      -4.549389     -6.569962     10.441543
  O      -4.497678     -6.246391     11.638193
  C      -5.249750     -7.871964     10.074706
  O      -5.389788     -8.410826      9.007506
  F      -5.753959     -8.471308     11.193049
  C      -3.369799     -4.513568      9.772932
  C      -2.854746     -3.655018      8.833702
  C      -2.927548     -3.941453      7.441646
  C      -2.315429     -3.037850      6.532045
  O      -2.423080     -3.048897      5.262342
  H      -0.279587     -2.722699      1.372489
  H      -1.116340      1.478774      1.168226
  H      -3.340372      1.078951      2.208861
  H      -5.034394     -0.239714      2.830058
  H      -6.804025     -5.591005      5.590831
  H     -10.648409     -3.749573      4.886629
  H      -9.804820     -2.914562      2.669564
  H      -6.269493     -3.278102      1.463578
  H      -4.444153     -7.007209      7.706930
  H      -3.341531     -4.274438     10.835640
  H      -2.393613     -2.714184      9.142921
  H      -1.665721     -2.256869      6.963098
  N      -5.065536     -3.448222      5.564048
  H      -5.711145     -3.460195      6.361133
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247003720660
  N      -2.582694     -3.452281      2.660736
  C      -1.622243     -4.482125      2.247898
  C      -1.905636     -5.812774      2.910540
  N      -3.350807     -5.991510      3.119653
  C      -4.135423     -6.004284      1.869257
  C      -5.594153     -5.800963      2.234202
  N      -5.670553     -4.871936      3.364083
  Mo     -4.060230     -4.113518      4.313857
  N      -3.526693     -5.524991      5.679065
  C      -3.176975     -6.906184      5.355814
  C      -3.626730     -7.186582      3.942136
  H      -3.668033     -7.617107      6.035854
  H      -2.090263     -7.058033      5.485034
  H      -4.708550     -7.361791      3.933046
  H      -3.125416     -8.071538      3.515531
  H      -6.145210     -5.427615      1.355969
  H      -6.085312     -6.751386      2.516351
  H      -3.789952     -5.172881      1.244188
  H      -3.982441     -6.949481      1.320888
  H      -0.589245     -4.212506      2.523475
  H      -1.632627     -4.582464      1.146564
  H      -1.433562     -5.840414      3.900839
  H      -1.491614     -6.645305      2.314171
  C      -2.217688     -2.201765      2.269032
  C      -0.984583     -1.932021      1.600723
  C      -0.596490     -0.649612      1.221409
  C       0.731877     -0.513006      0.586060
  O       1.512597     -1.431860      0.371334
  C       1.158994      0.875502      0.092604
  O       0.615662      1.541084     -0.734932
  F       2.362058      1.237313      0.621244
  C      -1.420287      0.474304      1.461254
  C      -2.644408      0.248699      2.050860
  C      -3.063349     -1.042018      2.445375
  C      -4.403466     -1.152004      2.910601
  O      -4.941853     -2.189020      3.348709
  C      -6.996982     -4.542304      3.735401
  C      -7.481206     -5.011674      4.961054
  C      -8.784158     -4.711971      5.381849
  C      -9.300390     -5.160486      6.690643
  O     -10.488175     -5.214687      6.986270
  C      -8.264871     -5.445877      7.792503
  O      -7.228747     -4.872695      7.975910
  F      -8.713439     -6.376292      8.668678
  C      -9.640197     -3.974946      4.536925
  C      -9.165142     -3.501020      3.327981
  C      -7.841255     -3.753133      2.917690
  C      -7.333720     -3.104583      1.689265
  O      -8.027683     -2.437240      0.933076
  C      -3.486404     -5.194460      7.037363
  C      -3.970797     -6.064289      8.013955
  C      -3.956291     -5.729402      9.381123
  C      -4.542150     -6.553256     10.447989
  O      -4.495768     -6.224635     11.643566
  C      -5.251384     -7.849858     10.081462
  O      -5.396034     -8.386978      9.013973
  F      -5.783958     -8.431775     11.195878
  C      -3.351862     -4.504040      9.775565
  C      -2.833131     -3.650365      8.834065
  C      -2.913009     -3.937833      7.442540
  C      -2.304237     -3.034558      6.530297
  O      -2.417238     -3.045144      5.261428
  H      -0.282900     -2.725447      1.360251
  H      -1.118757      1.476074      1.160480
  H      -3.337317      1.077450      2.213651
  H      -5.029008     -0.239571      2.841435
  H      -6.820007     -5.620309      5.576075
  H     -10.656613     -3.764036      4.870102
  H      -9.790693     -2.886840      2.678201
  H      -6.240376     -3.205924      1.512437
  H      -4.430583     -7.002672      7.718507
  H      -3.322206     -4.262429     10.837681
  H      -2.368758     -2.710131      9.140353
  H      -1.654715     -2.252092      6.959038
  N      -5.062854     -3.446459      5.568324
  H      -5.706766     -3.458473      6.366470
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247063189930
  N      -2.582983     -3.452911      2.662113
  C      -1.624352     -4.483159      2.246503
  C      -1.907171     -5.813284      2.910383
  N      -3.352285     -5.991579      3.120739
  C      -4.137308     -6.004603      1.870454
  C      -5.595863     -5.801260      2.235692
  N      -5.671419     -4.872652      3.365401
  Mo     -4.061504     -4.114382      4.315912
  N      -3.525409     -5.525375      5.680832
  C      -3.176624     -6.906582      5.356707
  C      -3.627869     -7.186515      3.943473
  H      -3.667202     -7.617826      6.036797
  H      -2.089888     -7.059231      5.484855
  H      -4.709709     -7.361513      3.935158
  H      -3.127016     -8.071603      3.516560
  H      -6.146732     -5.427111      1.357527
  H      -6.087652     -6.751507      2.517392
  H      -3.792106     -5.172949      1.245601
  H      -3.984084     -6.949572      1.321799
  H      -0.590281     -4.214680      2.519178
  H      -1.637998     -4.583760      1.145234
  H      -1.434316     -5.840282      3.900356
  H      -1.493582     -6.646269      2.314343
  C      -2.217694     -2.202515      2.271060
  C      -0.986103     -1.932888      1.599982
  C      -0.597663     -0.650213      1.222027
  C       0.729141     -0.513805      0.583370
  O       1.506695     -1.433520      0.361170
  C       1.156850      0.875399      0.092107
  O       0.604607      1.550904     -0.721345
  F       2.352485      1.243673      0.633174
  C      -1.419480      0.474364      1.466000
  C      -2.642352      0.248910      2.058232
  C      -3.061695     -1.042099      2.451377
  C      -4.400983     -1.151765      2.918747
  O      -4.939804     -2.189418      3.355193
  C      -6.997809     -4.539413      3.734139
  C      -7.484306     -5.002985      4.961209
  C      -8.786753     -4.698110      5.379881
  C      -9.305142     -5.140002      6.690060
  O     -10.493394     -5.195949      6.983567
  C      -8.271826     -5.438381      7.790425
  O      -7.231916     -4.873580      7.977867
  F      -8.720085     -6.382350      8.652477
  C      -9.640023     -3.961833      4.531402
  C      -9.163056     -3.494841      3.320610
  C      -7.839730     -3.752798      2.912000
  C      -7.331262     -3.115915      1.677750
  O      -8.027934     -2.470649      0.905126
  C      -3.483708     -5.195268      7.038919
  C      -3.964886     -6.066275      8.016033
  C      -3.949698     -5.731327      9.383146
  C      -4.533669     -6.556208     10.450273
  O      -4.485744     -6.228163     11.646047
  C      -5.243523     -7.852214     10.083954
  O      -5.381997     -8.393215      9.017569
  F      -5.771195     -8.436955     11.199202
  C      -3.346914     -4.505093      9.777149
  C      -2.830766     -3.650368      8.835163
  C      -2.912107     -3.937524      7.443672
  C      -2.306349     -3.032480      6.531068
  O      -2.419906     -3.042988      5.262355
  H      -0.285453     -2.726296      1.356199
  H      -1.117671      1.476299      1.166064
  H      -3.334057      1.078049      2.224209
  H      -5.025849     -0.238698      2.852826
  H      -6.824383     -5.609894      5.579386
  H     -10.655994     -3.746616      4.863171
  H      -9.786845     -2.882728      2.667199
  H      -6.243840     -3.247518      1.484786
  H      -4.423298     -7.005628      7.721546
  H      -3.316301     -4.263677     10.839286
  H      -2.367577     -2.709379      9.140960
  H      -1.658827     -2.248220      6.959655
  N      -5.065204     -3.450129      5.571240
  H      -5.706741     -3.465539      6.371189
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247048494466
  N      -2.585180     -3.451711      2.659356
  C      -1.625182     -4.481797      2.246259
  C      -1.910908     -5.812439      2.907827
  N      -3.356726     -5.989563      3.115489
  C      -4.139536     -6.003778      1.863539
  C      -5.599726     -5.801852      2.225114
  N      -5.678298     -4.873541      3.355950
  Mo     -4.069849     -4.113430      4.306296
  N      -3.531203     -5.522542      5.674886
  C      -3.183457     -6.904324      5.351824
  C      -3.633332     -7.184669      3.938275
  H      -3.676160     -7.614687      6.031253
  H      -2.097094     -7.057574      5.481708
  H      -4.715218     -7.358935      3.929393
  H      -3.132806     -8.070254      3.512033
  H      -6.149410     -5.426892      1.346468
  H      -6.091171     -6.752771      2.505140
  H      -3.793478     -5.172330      1.238926
  H      -3.984026     -6.949043      1.316027
  H      -0.592010     -4.213650      2.522853
  H      -1.634607     -4.580692      1.144801
  H      -1.440018     -5.841040      3.898604
  H      -1.497718     -6.645353      2.311522
  C      -2.216825     -2.201147      2.272025
  C      -0.980347     -1.931799      1.609912
  C      -0.588578     -0.649060      1.235792
  C       0.743223     -0.512224      0.608100
  O       1.523618     -1.431587      0.393819
  C       1.174483      0.876978      0.120768
  O       0.639330      1.543626     -0.711210
  F       2.372825      1.237925      0.661061
  C      -1.412500      0.475276      1.474069
  C      -2.639675      0.250259      2.057281
  C      -3.061888     -1.040915      2.447539
  C      -4.403258     -1.151223      2.907647
  O      -4.943284     -2.188890      3.343492
  C      -7.005258     -4.547059      3.728119
  C      -7.479818     -4.994946      4.965523
  C      -8.777977     -4.684011      5.392650
  C      -9.279640     -5.103646      6.715893
  O     -10.462214     -5.128004      7.035320
  C      -8.228970     -5.402885      7.798975
  O      -7.170286     -4.861785      7.946071
  F      -8.680389     -6.313796      8.694599
  C      -9.638529     -3.955981      4.544225
  C      -9.174132     -3.507590      3.321406
  C      -7.855632     -3.773807      2.902369
  C      -7.361032     -3.164964      1.648924
  O      -8.060602     -2.514229      0.883361
  C      -3.496355     -5.192085      7.033157
  C      -3.972217     -6.067758      8.009455
  C      -3.955330     -5.737768      9.378066
  C      -4.527708     -6.571285     10.445359
  O      -4.477711     -6.245853     11.641636
  C      -5.212369     -7.882173     10.081405
  O      -5.335269     -8.431143      9.017200
  F      -5.721145     -8.478499     11.199224
  C      -3.368898     -4.503841      9.773598
  C      -2.864724     -3.641243      8.832194
  C      -2.936990     -3.929965      7.440559
  C      -2.333451     -3.020357      6.530940
  O      -2.438010     -3.033762      5.261464
  H      -0.278855     -2.726130      1.371616
  H      -1.108012      1.477389      1.177355
  H      -3.332105      1.079652      2.218602
  H      -5.029229     -0.239389      2.836637
  H      -6.811803     -5.588441      5.588764
  H     -10.650521     -3.734161      4.883636
  H      -9.804530     -2.905186      2.665331
  H      -6.276148     -3.301975      1.446625
  H      -4.420942     -7.011138      7.713890
  H      -3.341096     -4.263264     10.835976
  H      -2.411950     -2.695651      9.139218
  H      -1.693212     -2.232115      6.963134
  N      -5.076097     -3.452634      5.562622
  H      -5.715933     -3.479311      6.363942
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247074534251
  N      -2.583212     -3.454232      2.657284
  C      -1.625461     -4.486555      2.244632
  C      -1.912918     -5.815399      2.908840
  N      -3.359046     -5.989682      3.117121
  C      -4.141625     -6.004877      1.865004
  C      -5.601544     -5.801008      2.226104
  N      -5.679266     -4.871377      3.356016
  Mo     -4.070215     -4.111222      4.304743
  N      -3.530477     -5.518133      5.676048
  C      -3.185660     -6.901146      5.354708
  C      -3.637531     -7.182809      3.942072
  H      -3.679198     -7.609720      6.035334
  H      -2.099519     -7.056377      5.483935
  H      -4.719862     -7.354554      3.934691
  H      -3.139474     -8.070150      3.516623
  H      -6.151136     -5.427207      1.347074
  H      -6.093465     -6.751251      2.507584
  H      -3.794686     -5.174594      1.239286
  H      -3.986785     -6.951086      1.318963
  H      -0.591601     -4.219641      2.519696
  H      -1.636161     -4.587341      1.143338
  H      -1.441781     -5.842767      3.899501
  H      -1.501558     -6.650274      2.314032
  C      -2.213516     -2.204575      2.268252
  C      -0.977137     -1.937436      1.605062
  C      -0.584128     -0.655465      1.229570
  C       0.747193     -0.520509      0.600668
  O       1.525509     -1.441045      0.383921
  C       1.180098      0.867970      0.112835
  O       0.635872      1.543810     -0.705776
  F       2.366186      1.240433      0.672092
  C      -1.406643      0.470021      1.467219
  C      -2.633884      0.247073      2.051027
  C      -3.057406     -1.043282      2.442750
  C      -4.398746     -1.151853      2.902995
  O      -4.939905     -2.188430      3.340378
  C      -7.005908     -4.544734      3.729555
  C      -7.484289     -5.008624      4.959427
  C      -8.783320     -4.702252      5.387237
  C      -9.290088     -5.141226      6.702175
  O     -10.473561     -5.163088      7.018768
  C      -8.243800     -5.455281      7.785302
  O      -7.186714     -4.914740      7.945606
  F      -8.699572     -6.377275      8.667255
  C      -9.640611     -3.961639      4.546431
  C      -9.171901     -3.495884      3.331793
  C      -7.852301     -3.757151      2.912984
  C      -7.351507     -3.124372      1.673975
  O      -8.047341     -2.458740      0.917838
  C      -3.494216     -5.185531      7.033492
  C      -3.966854     -6.060323      8.012366
  C      -3.950300     -5.727140      9.380056
  C      -4.520182     -6.560021     10.449195
  O      -4.473924     -6.230430     11.644422
  C      -5.198448     -7.875017     10.088103
  O      -5.328357     -8.421359      9.023396
  F      -5.734703     -8.454361     11.202042
  C      -3.366131     -4.491347      9.772916
  C      -2.863930     -3.629984      8.829401
  C      -2.937067     -3.921493      7.438361
  C      -2.335239     -3.012201      6.527291
  O      -2.439661     -3.027744      5.257951
  H      -0.276909     -2.732853      1.366797
  H      -1.101107      1.471464      1.169194
  H      -3.325375      1.077379      2.211667
  H      -5.023975     -0.239623      2.830985
  H      -6.819401     -5.613169      5.575154
  H     -10.653346     -3.743488      4.886020
  H      -9.799152     -2.882044      2.683346
  H      -6.264199     -3.251117      1.478066
  H      -4.413713     -7.005478      7.719590
  H      -3.338218     -4.248519     10.834772
  H      -2.412674     -2.682917      9.134097
  H      -1.696827     -2.221975      6.958547
  N      -5.076780     -3.449136      5.560506
  H      -5.714789     -3.478307      6.363180
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.246986364224
  N      -2.580297     -3.455011      2.661234
  C      -1.626496     -4.489206      2.244728
  C      -1.913201     -5.816202      2.912785
  N      -3.359140     -5.988436      3.124179
  C      -4.142845     -6.003824      1.872776
  C      -5.601374     -5.797752      2.235952
  N      -5.675879     -4.868362      3.364943
  Mo     -4.066478     -4.109120      4.313620
  N      -3.524551     -5.515111      5.684031
  C      -3.183080     -6.898868      5.362082
  C      -3.638442     -7.180062      3.950491
  H      -3.676008     -7.606879      6.043685
  H      -2.096972     -7.056775      5.488826
  H      -4.721056     -7.350410      3.944496
  H      -3.142078     -8.068363      3.525038
  H      -6.150761     -5.423547      1.357011
  H      -6.095086     -6.746884      2.517869
  H      -3.795838     -5.174001      1.246445
  H      -3.989467     -6.950293      1.326872
  H      -0.590548     -4.224577      2.513796
  H      -1.643680     -4.592207      1.143712
  H      -1.440065     -5.841746      3.902608
  H      -1.503322     -6.652679      2.319156
  C      -2.212209     -2.206225      2.268165
  C      -0.981005     -1.940041      1.595029
  C      -0.589934     -0.658538      1.215956
  C       0.736318     -0.525835      0.575498
  O       1.511211     -1.447765      0.352610
  C       1.169440      0.863015      0.088270
  O       0.628796      1.535778     -0.735131
  F       2.375070      1.215803      0.617717
  C      -1.408784      0.468252      1.460583
  C      -2.631507      0.246146      2.054126
  C      -3.053586     -1.043756      2.448492
  C      -4.392454     -1.150484      2.916409
  O      -4.933525     -2.186843      3.354337
  C      -7.002198     -4.534825      3.734684
  C      -7.495691     -5.022982      4.949168
  C      -8.799021     -4.723338      5.368613
  C      -9.326270     -5.194488      6.664783
  O     -10.516024     -5.240859      6.954654
  C      -8.300633     -5.527411      7.762261
  O      -7.262070     -4.969149      7.974811
  F      -8.761769     -6.487493      8.599879
  C      -9.645640     -3.965315      4.532432
  C      -9.161163     -3.472598      3.335008
  C      -7.836591     -3.725713      2.926795
  C      -7.318799     -3.057417      1.713179
  O      -8.010039     -2.393538      0.951515
  C      -3.481547     -5.181763      7.040431
  C      -3.952224     -6.054026      8.022161
  C      -3.938624     -5.714207      9.387777
  C      -4.514328     -6.541668     10.457515
  O      -4.475719     -6.206024     11.651494
  C      -5.209561     -7.846562     10.095415
  O      -5.318966     -8.405612      9.034966
  F      -5.740272     -8.427926     11.210894
  C      -3.346671     -4.481583      9.777721
  C      -2.838988     -3.625921      8.832103
  C      -2.920250     -3.917929      7.441611
  C      -2.321579     -3.009612      6.527401
  O      -2.432956     -3.024135      5.259022
  H      -0.282571     -2.735177      1.350531
  H      -1.104918      1.469290      1.159763
  H      -3.321024      1.077069      2.220304
  H      -5.016125     -0.236787      2.850236
  H      -6.840773     -5.646680      5.555625
  H     -10.662399     -3.753889      4.864228
  H      -9.779240     -2.842466      2.693415
  H      -6.230804     -3.187459      1.522296
  H      -4.402812     -6.998852      7.733255
  H      -3.316758     -4.236587     10.839036
  H      -2.383240     -2.680026      9.133919
  H      -1.682449     -2.218215      6.955558
  N      -5.074656     -3.447542      5.568126
  H      -5.710882     -3.476210      6.371896
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247140658545
  N      -2.581988     -3.453655      2.662048
  C      -1.627406     -4.486447      2.244034
  C      -1.912959     -5.814437      2.910545
  N      -3.358814     -5.988375      3.121277
  C      -4.142296     -6.003345      1.869689
  C      -5.601401     -5.799287      2.232235
  N      -5.677203     -4.871360      3.362354
  Mo     -4.069124     -4.111342      4.312857
  N      -3.524745     -5.518546      5.681458
  C      -3.181972     -6.901535      5.357947
  C      -3.636799     -7.181493      3.946006
  H      -3.674595     -7.610728      6.038608
  H      -2.095775     -7.058562      5.484833
  H      -4.719194     -7.352953      3.939845
  H      -3.139543     -8.068786      3.519463
  H      -6.150697     -5.423549      1.353638
  H      -6.094719     -6.749213      2.512317
  H      -3.796027     -5.172458      1.244440
  H      -3.987531     -6.949039      1.322821
  H      -0.591618     -4.221102      2.513221
  H      -1.644571     -4.588031      1.142888
  H      -1.440162     -5.840511      3.900514
  H      -1.502088     -6.649891      2.316176
  C      -2.213715     -2.204226      2.271885
  C      -0.982130     -1.936968      1.599891
  C      -0.590403     -0.654694      1.224185
  C       0.736182     -0.520769      0.584797
  O       1.510168     -1.442600      0.358281
  C       1.169758      0.868984      0.100690
  O       0.625956      1.547048     -0.716282
  F       2.370260      1.225586      0.639242
  C      -1.409115      0.471754      1.471121
  C      -2.632177      0.248742      2.063571
  C      -3.054815     -1.042015      2.454830
  C      -4.393582     -1.149722      2.922364
  O      -4.934905     -2.187210      3.357807
  C      -7.004358     -4.539469      3.730837
  C      -7.491437     -5.005497      4.956679
  C      -8.793183     -4.698859      5.376536
  C      -9.312626     -5.143224      6.685077
  O     -10.500268     -5.181264      6.984419
  C      -8.279935     -5.466504      7.778502
  O      -7.232663     -4.916754      7.968665
  F      -8.737431     -6.414447      8.631959
  C      -9.644186     -3.956516      4.530766
  C      -9.166859     -3.488677      3.320569
  C      -7.844890     -3.750741      2.909774
  C      -7.338118     -3.121751      1.670951
  O      -8.030068     -2.458008      0.909760
  C      -3.483575     -5.187184      7.038486
  C      -3.953077     -6.062104      8.018522
  C      -3.937562     -5.726284      9.385288
  C      -4.511063     -6.556880     10.454023
  O      -4.467236     -6.225744     11.649067
  C      -5.201627     -7.864306     10.091207
  O      -5.318237     -8.418292      9.028874
  F      -5.737935     -8.443666     11.205055
  C      -3.349127     -4.492523      9.777322
  C      -2.845302     -3.632989      8.833027
  C      -2.924869     -3.923053      7.442040
  C      -2.327948     -3.011931      6.529410
  O      -2.438156     -3.025174      5.260728
  H      -0.283979     -2.731976      1.354006
  H      -1.104674      1.473427      1.172971
  H      -3.321428      1.079523      2.231452
  H      -5.017329     -0.235987      2.858054
  H      -6.831129     -5.612775      5.574282
  H     -10.659307     -3.739095      4.863665
  H      -9.789784     -2.874631      2.668151
  H      -6.251555     -3.256789      1.476069
  H      -4.401560     -7.007228      7.727750
  H      -3.319153     -4.249663     10.839128
  H      -2.391701     -2.686630      9.136561
  H      -1.690011     -2.220370      6.959037
  N      -5.078380     -3.454277      5.569088
  H      -5.713610     -3.487387      6.373521
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247139800231
  N      -2.581134     -3.453528      2.657717
  C      -1.626482     -4.488251      2.244292
  C      -1.916855     -5.815252      2.910648
  N      -3.363658     -5.985448      3.118728
  C      -4.144799     -6.001168      1.865477
  C      -5.605064     -5.795218      2.224337
  N      -5.682449     -4.867041      3.355430
  Mo     -4.074315     -4.106392      4.303907
  N      -3.529994     -5.511012      5.677387
  C      -3.190980     -6.895754      5.356903
  C      -3.645101     -7.177056      3.944955
  H      -3.687070     -7.602068      6.037963
  H      -2.105452     -7.055348      5.485658
  H      -4.727930     -7.345583      3.938504
  H      -3.149999     -8.066307      3.520030
  H      -6.152592     -5.418867      1.345027
  H      -6.099450     -6.744819      2.503550
  H      -3.796009     -5.171872      1.239512
  H      -3.989809     -6.948076      1.320759
  H      -0.591377     -4.223924      2.517189
  H      -1.639274     -4.590239      1.143118
  H      -1.446102     -5.842052      3.901480
  H      -1.507656     -6.652197      2.317320
  C      -2.209235     -2.205093      2.267694
  C      -0.973214     -1.940683      1.602722
  C      -0.577656     -0.659604      1.227024
  C       0.753297     -0.527889      0.596678
  O       1.529071     -1.450526      0.379321
  C       1.189963      0.859886      0.110300
  O       0.651780      1.535089     -0.712785
  F       2.386139      1.219391      0.656669
  C      -1.397410      0.467770      1.466219
  C      -2.624337      0.247574      2.051496
  C      -3.050479     -1.041999      2.443508
  C      -4.391153     -1.147816      2.905212
  O      -4.934520     -2.183474      3.343094
  C      -7.009529     -4.542567      3.730150
  C      -7.489603     -5.016785      4.955367
  C      -8.789121     -4.713714      5.384029
  C      -9.298794     -5.165210      6.693449
  O     -10.482304     -5.181028      7.010616
  C      -8.254949     -5.501268      7.772030
  O      -7.194122     -4.970510      7.939585
  F      -8.717967     -6.430807      8.642626
  C      -9.644283     -3.963919      4.548963
  C      -9.173619     -3.487844      3.339158
  C      -7.853900     -3.747323      2.919287
  C      -7.351178     -3.106131      1.685455
  O      -8.046607     -2.438462      0.930737
  C      -3.494063     -5.177189      7.034085
  C      -3.961533     -6.053133      8.014820
  C      -3.945387     -5.718578      9.382080
  C      -4.512012     -6.553070     10.451881
  O      -4.466903     -6.222364     11.646811
  C      -5.181479     -7.873074     10.092524
  O      -5.287876     -8.432694      9.032112
  F      -5.712830     -8.455057     11.207310
  C      -3.367651     -4.479448      9.773687
  C      -2.870908     -3.616519      8.828697
  C      -2.943314     -3.909929      7.438042
  C      -2.346596     -2.997511      6.526645
  O      -2.450121     -3.014421      5.257471
  H      -0.275109     -2.737702      1.363470
  H      -1.089951      1.468619      1.168261
  H      -3.313570      1.079530      2.213269
  H      -5.014833     -0.234554      2.834553
  H      -6.825329     -5.626334      5.566915
  H     -10.657227     -3.747804      4.889207
  H      -9.799417     -2.867610      2.695417
  H      -6.266276     -3.243082      1.482979
  H      -4.403900     -7.001068      7.724507
  H      -3.340346     -4.235415     10.835270
  H      -2.424156     -2.666826      9.131833
  H      -1.713144     -2.203329      6.957993
  N      -5.084739     -3.448533      5.559747
  H      -5.719130     -3.488924      6.364802
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247170750752
  N      -2.580853     -3.454209      2.660564
  C      -1.627817     -4.489082      2.244214
  C      -1.916554     -5.815459      2.912342
  N      -3.363110     -5.986012      3.121916
  C      -4.144860     -6.001964      1.869072
  C      -5.604628     -5.796045      2.228717
  N      -5.681124     -4.868447      3.359590
  Mo     -4.073756     -4.107574      4.309239
  N      -3.526389     -5.512188      5.681151
  C      -3.187816     -6.896783      5.359625
  C      -3.643808     -7.177547      3.948208
  H      -3.682841     -7.603583      6.040946
  H      -2.102146     -7.056816      5.486841
  H      -4.726661     -7.346120      3.942769
  H      -3.149061     -8.066681      3.522607
  H      -6.152084     -5.419073      1.349538
  H      -6.099582     -6.745454      2.507570
  H      -3.796661     -5.172413      1.243131
  H      -3.989867     -6.948675      1.324052
  H      -0.591696     -4.225185      2.513553
  H      -1.644399     -4.591920      1.143161
  H      -1.444798     -5.840959      3.902762
  H      -1.507313     -6.652790      2.319559
  C      -2.210236     -2.205828      2.269657
  C      -0.977261     -1.941035      1.599146
  C      -0.583031     -0.659687      1.223033
  C       0.744798     -0.528113      0.585943
  O       1.518021     -1.451249      0.361816
  C       1.181190      0.860502      0.101460
  O       0.639542      1.539372     -0.716283
  F       2.381217      1.215820      0.642091
  C      -1.400865      0.467997      1.467683
  C      -2.625156      0.247445      2.058291
  C      -3.050232     -1.042451      2.450328
  C      -4.389315     -1.148141      2.916479
  O      -4.932442     -2.184406      3.353415
  C      -7.008412     -4.539307      3.730144
  C      -7.495247     -5.014513      4.952358
  C      -8.796353     -4.709691      5.375261
  C      -9.315230     -5.164105      6.680287
  O     -10.501629     -5.187520      6.986212
  C      -8.280801     -5.506937      7.765838
  O      -7.225129     -4.972170      7.952052
  F      -8.746946     -6.451165      8.618892
  C      -9.646171     -3.957686      4.536689
  C      -9.168696     -3.480379      3.330186
  C      -7.847447     -3.741636      2.916300
  C      -7.338622     -3.101435      1.684280
  O      -8.029143     -2.430183      0.928320
  C      -3.487091     -5.178869      7.037638
  C      -3.951838     -6.055010      8.019331
  C      -3.935331     -5.719009      9.386075
  C      -4.501617     -6.552984     10.456280
  O      -4.459559     -6.220081     11.650787
  C      -5.177025     -7.869463     10.096519
  O      -5.280769     -8.430947      9.036828
  F      -5.716504     -8.446521     11.209950
  C      -3.355475     -4.480725      9.776712
  C      -2.858619     -3.618727      8.830968
  C      -2.935383     -3.911415      7.440399
  C      -2.341811     -2.998139      6.527746
  O      -2.449097     -3.013955      5.258956
  H      -0.280267     -2.737631      1.355196
  H      -1.094455      1.469021      1.169316
  H      -3.313385      1.079435      2.224247
  H      -5.012390     -0.234176      2.850204
  H      -6.835109     -5.626858      5.565308
  H     -10.660576     -3.740888      4.872137
  H      -9.790496     -2.858734      2.683926
  H      -6.253030     -3.240061      1.486488
  H      -4.395008     -7.003067      7.730363
  H      -3.326239     -4.236672     10.838249
  H      -2.410723     -2.669250      9.133165
  H      -1.708560     -2.203053      6.957766
  N      -5.085347     -3.452578      5.565568
  H      -5.717960     -3.494594      6.371748
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247183480522
  N      -2.579871     -3.454198      2.662188
  C      -1.628799     -4.490256      2.244698
  C      -1.918291     -5.815420      2.914673
  N      -3.365090     -5.984320      3.124390
  C      -4.146168     -6.000538      1.871077
  C      -5.605933     -5.793489      2.229641
  N      -5.682186     -4.866822      3.361017
  Mo     -4.075806     -4.105662      4.311522
  N      -3.525056     -5.509419      5.683541
  C      -3.189364     -6.894774      5.362109
  C      -3.647047     -7.175122      3.951181
  H      -3.685272     -7.600632      6.043737
  H      -2.103952     -7.057062      5.488597
  H      -4.730171     -7.342046      3.946549
  H      -3.153923     -8.065113      3.525475
  H      -6.152157     -5.414983      1.350293
  H      -6.102420     -6.742471      2.507181
  H      -3.797146     -5.171475      1.244980
  H      -3.991189     -6.947582      1.326665
  H      -0.591816     -4.227475      2.511802
  H      -1.647565     -4.594222      1.143774
  H      -1.446538     -5.839922      3.905118
  H      -1.509839     -6.653938      2.323032
  C      -2.208737     -2.206510      2.270284
  C      -0.977186     -1.943043      1.596580
  C      -0.582260     -0.662100      1.219931
  C       0.744023     -0.532303      0.579206
  O       1.514850     -1.456717      0.352016
  C       1.181857      0.856046      0.095170
  O       0.638448      1.538030     -0.718797
  F       2.385674      1.206633      0.630505
  C      -1.397927      0.466671      1.467408
  C      -2.620934      0.247464      2.061049
  C      -3.046872     -1.042107      2.453497
  C      -4.384895     -1.146233      2.922420
  O      -4.929115     -2.182169      3.359397
  C      -7.009877     -4.536708      3.729986
  C      -7.500495     -5.016549      4.948857
  C      -8.802642     -4.712415      5.369281
  C      -9.327166     -5.173372      6.669813
  O     -10.514847     -5.196176      6.971028
  C      -8.298217     -5.529358      7.756215
  O      -7.241710     -4.999734      7.951976
  F      -8.770276     -6.480966      8.597897
  C      -9.649073     -3.955647      4.531465
  C      -9.167710     -3.473711      3.328426
  C      -7.845739     -3.735118      2.916882
  C      -7.333406     -3.092712      1.687445
  O      -8.020739     -2.416399      0.933116
  C      -3.484286     -5.175754      7.039661
  C      -3.945346     -6.052561      8.022612
  C      -3.927957     -5.715747      9.389053
  C      -4.491666     -6.550596     10.459946
  O      -4.449946     -6.217001     11.654260
  C      -5.162517     -7.869624     10.101258
  O      -5.256976     -8.436298      9.043485
  F      -5.707440     -8.443484     11.213628
  C      -3.350109     -4.476289      9.778623
  C      -2.856114     -3.613792      8.831833
  C      -2.934704     -3.906925      7.441470
  C      -2.344885     -2.991942      6.528045
  O      -2.453787     -3.007848      5.259490
  H      -0.281800     -2.740369      1.350344
  H      -1.090995      1.467412      1.168697
  H      -3.307592      1.080320      2.229190
  H      -5.006821     -0.231384      2.858579
  H      -6.842468     -5.631888      5.560991
  H     -10.664284     -3.739470      4.864864
  H      -9.787152     -2.849024      2.682835
  H      -6.248106     -3.234566      1.490356
  H      -4.386959     -7.001809      7.735224
  H      -3.319862     -4.231855     10.840044
  H      -2.409656     -2.663283      9.132930
  H      -1.713529     -2.194945      6.957328
  N      -5.089591     -3.453943      5.568151
  H      -5.719967     -3.501623      6.375692
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247208530111
  N      -2.573826     -3.452588      2.667026
  C      -1.631006     -4.494859      2.247670
  C      -1.927301     -5.814704      2.924207
  N      -3.375719     -5.973862      3.132625
  C      -4.152627     -5.990275      1.876473
  C      -5.612833     -5.776758      2.228842
  N      -5.688521     -4.854838      3.363716
  Mo     -4.085803     -4.093187      4.316714
  N      -3.521737     -5.493287      5.690563
  C      -3.201533     -6.882914      5.370669
  C      -3.665862     -7.161014      3.961504
  H      -3.703908     -7.582969      6.053379
  H      -2.117846     -7.057151      5.495293
  H      -4.750426     -7.318583      3.959807
  H      -3.181399     -8.055728      3.535730
  H      -6.152774     -5.390367      1.348851
  H      -6.116843     -6.723666      2.499594
  H      -3.798194     -5.164160      1.249677
  H      -3.998455     -6.939266      1.335344
  H      -0.591001     -4.237736      2.508534
  H      -1.655516     -4.603130      1.147211
  H      -1.456820     -5.836483      3.915257
  H      -1.523578     -6.658789      2.337349
  C      -2.198242     -2.208458      2.270862
  C      -0.970195     -1.952573      1.587584
  C      -0.569952     -0.674252      1.208111
  C       0.752267     -0.553845      0.557104
  O       1.514078     -1.484360      0.323858
  C       1.196998      0.831411      0.070295
  O       0.646695      1.524659     -0.729435
  F       2.416318      1.163359      0.582206
  C      -1.376819      0.459775      1.462867
  C      -2.596405      0.248264      2.065639
  C      -3.028229     -1.039024      2.460708
  C      -4.362614     -1.134788      2.938703
  O      -4.912959     -2.167885      3.377665
  C      -7.017980     -4.527122      3.731313
  C      -7.517570     -5.031958      4.936143
  C      -8.823469     -4.737092      5.352320
  C      -9.364618     -5.232314      6.633498
  O     -10.555620     -5.249640      6.922867
  C      -8.352155     -5.647038      7.713940
  O      -7.286854     -5.146876      7.937083
  F      -8.848928     -6.620614      8.515972
  C      -9.661357     -3.959273      4.524774
  C      -9.170279     -3.451995      3.336319
  C      -7.846318     -3.708701      2.927847
  C      -7.326035     -3.051168      1.709934
  O      -8.004826     -2.352795      0.968043
  C      -3.476859     -5.157376      7.045095
  C      -3.922830     -6.036971      8.033311
  C      -3.900844     -5.697965      9.398786
  C      -4.452293     -6.537644     10.472536
  O      -4.423069     -6.195935     11.664709
  C      -5.107097     -7.865988     10.117863
  O      -5.159881     -8.455631      9.069931
  F      -5.686022     -8.420240     11.222668
  C      -3.334828     -4.452114      9.784282
  C      -2.854973     -3.586383      8.833158
  C      -2.938404     -3.882319      7.443716
  C      -2.363799     -2.959905      6.528015
  O      -2.477400     -2.977087      5.260316
  H      -0.281892     -2.754353      1.335799
  H      -1.065871      1.458709      1.162495
  H      -3.276086      1.085650      2.239530
  H      -4.979090     -0.216120      2.881724
  H      -6.863675     -5.658945      5.540636
  H     -10.679247     -3.750021      4.854384
  H      -9.784423     -2.813763      2.698963
  H      -6.242918     -3.204289      1.509607
  H      -4.356402     -6.991616      7.752224
  H      -3.301344     -4.205959     10.845197
  H      -2.416480     -2.630801      9.129864
  H      -1.741154     -2.154884      6.955033
  N      -5.109132     -3.454603      5.574246
  H      -5.730474     -3.529265      6.386539
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247222621279
  N      -2.573220     -3.452487      2.668149
  C      -1.630815     -4.495631      2.250218
  C      -1.929022     -5.814648      2.927418
  N      -3.377884     -5.972447      3.133969
  C      -4.152852     -5.989365      1.876620
  C      -5.613682     -5.774774      2.226114
  N      -5.690887     -4.853250      3.361368
  Mo     -4.089952     -4.091405      4.316582
  N      -3.523950     -5.490711      5.691326
  C      -3.206155     -6.881114      5.372307
  C      -3.669869     -7.159069      3.962911
  H      -3.710627     -7.579963      6.054679
  H      -2.122960     -7.057530      5.498011
  H      -4.754600     -7.315483      3.960438
  H      -3.186058     -8.054412      3.537713
  H      -6.151279     -5.387218      1.345194
  H      -6.119392     -6.721198      2.495285
  H      -3.796835     -5.164125      1.249620
  H      -3.998293     -6.938963      1.336673
  H      -0.590820     -4.239167      2.511798
  H      -1.654351     -4.604700      1.149809
  H      -1.459891     -5.835973      3.919104
  H      -1.525245     -6.659574      2.341822
  C      -2.196751     -2.209003      2.271301
  C      -0.968403     -1.954172      1.588027
  C      -0.567236     -0.676377      1.207877
  C       0.755447     -0.557509      0.557395
  O       1.517138     -1.488811      0.326881
  C       1.200825      0.826750      0.068110
  O       0.647945      1.521686     -0.728397
  F       2.423445      1.155897      0.573909
  C      -1.373564      0.458298      1.462003
  C      -2.593210      0.247901      2.064898
  C      -3.026033     -1.038938      2.460662
  C      -4.360143     -1.133342      2.939176
  O      -4.911678     -2.165761      3.378751
  C      -7.021116     -4.527187      3.728297
  C      -7.521391     -5.033749      4.932083
  C      -8.827245     -4.738375      5.348387
  C      -9.369197     -5.233376      6.629328
  O     -10.560339     -5.248191      6.918484
  C      -8.357332     -5.648603      7.709903
  O      -7.289273     -5.152827      7.929971
  F      -8.857008     -6.618110      8.515126
  C      -9.664321     -3.958987      4.521443
  C      -9.172401     -3.449926      3.334185
  C      -7.848264     -3.706353      2.926134
  C      -7.326400     -3.046165      1.710385
  O      -8.003828     -2.344871      0.970000
  C      -3.479513     -5.154428      7.045859
  C      -3.922307     -6.035317      8.034595
  C      -3.899123     -5.696931      9.400233
  C      -4.445386     -6.539451     10.474530
  O      -4.408715     -6.201875     11.667589
  C      -5.082460     -7.877057     10.121753
  O      -5.123314     -8.470696      9.075599
  F      -5.656678     -8.435949     11.226585
  C      -3.337171     -4.449227      9.785456
  C      -2.861398     -3.581707      8.833895
  C      -2.944351     -3.877943      7.444544
  C      -2.372507     -2.953775      6.528874
  O      -2.485915     -2.971497      5.261249
  H      -0.280555     -2.756568      1.336979
  H      -1.061991      1.456903      1.161280
  H      -3.272192      1.085913      2.238502
  H      -4.975796     -0.214157      2.882448
  H      -6.867790     -5.661188      5.536351
  H     -10.682111     -3.749327      4.851074
  H      -9.785739     -2.809867      2.697882
  H      -6.243514     -3.200775      1.509919
  H      -4.353342     -6.991206      7.754013
  H      -3.303272     -4.203201     10.846386
  H      -2.425804     -2.624707      9.130293
  H      -1.752144     -2.146924      6.955738
  N      -5.116088     -3.456028      5.573773
  H      -5.736938     -3.536140      6.386034
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247232149572
  N      -2.572793     -3.452085      2.668464
  C      -1.629385     -4.495196      2.252777
  C      -1.929376     -5.814391      2.928892
  N      -3.378600     -5.971663      3.133265
  C      -4.151837     -5.988259      1.874894
  C      -5.613336     -5.773226      2.221965
  N      -5.692402     -4.852440      3.358043
  Mo     -4.092729     -4.090715      4.315104
  N      -3.526377     -5.490268      5.690305
  C      -3.209947     -6.881095      5.371634
  C      -3.672038     -7.158417      3.961552
  H      -3.716531     -7.579284      6.053113
  H      -2.127191     -7.058948      5.498912
  H      -4.756835     -7.314312      3.957781
  H      -3.188226     -8.053871      3.536593
  H      -6.149113     -5.384667      1.340405
  H      -6.119987     -6.719543      2.489589
  H      -3.794443     -5.163458      1.248131
  H      -3.997042     -6.938111      1.335431
  H      -0.590060     -4.238608      2.516989
  H      -1.650051     -4.603998      1.152285
  H      -1.461631     -5.836443      3.921199
  H      -1.525286     -6.659269      2.343450
  C      -2.195927     -2.208784      2.271582
  C      -0.966153     -1.954059      1.590750
  C      -0.564641     -0.676524      1.210112
  C       0.759808     -0.557973      0.563045
  O       1.523461     -1.489141      0.338552
  C       1.204027      0.825093      0.069155
  O       0.648342      1.519000     -0.726364
  F       2.428732      1.154673      0.569442
  C      -1.372253      0.457939      1.461339
  C      -2.592870      0.247711      2.062227
  C      -3.026000     -1.038905      2.458618
  C      -4.360443     -1.132998      2.936017
  O      -4.912369     -2.164854      3.376630
  C      -7.023239     -4.529598      3.725701
  C      -7.521231     -5.035461      4.930643
  C      -8.826200     -4.739429      5.349342
  C      -9.364250     -5.229568      6.633724
  O     -10.554524     -5.242473      6.926638
  C      -8.348106     -5.636483      7.713236
  O      -7.275890     -5.143899      7.920552
  F      -8.848263     -6.592760      8.533769
  C      -9.665180     -3.961524      4.522974
  C      -9.175707     -3.453734      3.334181
  C      -7.852005     -3.709465      2.924394
  C      -7.331604     -3.048095      1.708773
  O      -8.010272     -2.347335      0.968975
  C      -3.482711     -5.154207      7.045063
  C      -3.923784     -6.036356      8.033689
  C      -3.899529     -5.699343      9.399681
  C      -4.441624     -6.544589     10.474057
  O      -4.408777     -6.206025     11.666810
  C      -5.072270     -7.885512     10.121310
  O      -5.106670     -8.480919      9.075998
  F      -5.648954     -8.444377     11.224811
  C      -3.341201     -4.450163      9.785356
  C      -2.868228     -3.580919      8.833981
  C      -2.949934     -3.877010      7.444562
  C      -2.379044     -2.951608      6.529562
  O      -2.491802     -2.969436      5.261934
  H      -0.277532     -2.756631      1.342426
  H      -1.060518      1.456415      1.160443
  H      -3.272315      1.085737      2.233923
  H      -4.976138     -0.213939      2.877807
  H      -6.866293     -5.661530      5.534944
  H     -10.682239     -3.751305      4.854464
  H      -9.790293     -2.814113      2.698641
  H      -6.248731     -3.201689      1.507420
  H      -4.352665     -6.993020      7.752642
  H      -3.307397     -4.204608     10.846393
  H      -2.434905     -2.623013      9.130757
  H      -1.759855     -2.144070      6.956778
  N      -5.120646     -3.457135      5.571838
  H      -5.743053     -3.540154      6.382807
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247239739323
  N      -2.571037     -3.451421      2.670851
  C      -1.628934     -4.496339      2.257469
  C      -1.932439     -5.813708      2.935334
  N      -3.382475     -5.967950      3.136482
  C      -4.152175     -5.983502      1.875902
  C      -5.614377     -5.765720      2.217966
  N      -5.695469     -4.847432      3.355910
  Mo     -4.098762     -4.086012      4.317413
  N      -3.529123     -5.485431      5.692961
  C      -3.218310     -6.877818      5.375061
  C      -3.680268     -7.153661      3.964562
  H      -3.729107     -7.573760      6.055686
  H      -2.136588     -7.060631      5.503750
  H      -4.765597     -7.305890      3.960176
  H      -3.199241     -8.050704      3.539780
  H      -6.146240     -5.373939      1.335425
  H      -6.124199     -6.711307      2.481992
  H      -3.791246     -5.159884      1.249698
  H      -3.997737     -6.933972      1.337383
  H      -0.589491     -4.240711      2.522339
  H      -1.648351     -4.607008      1.157118
  H      -1.466792     -5.834786      3.928628
  H      -1.528847     -6.660437      2.352227
  C      -2.192767     -2.209554      2.272311
  C      -0.963206     -1.957382      1.589852
  C      -0.560138     -0.680928      1.207461
  C       0.764014     -0.565659      0.558962
  O       1.526365     -1.498567      0.337197
  C       1.209169      0.815332      0.059929
  O       0.648601      1.511306     -0.730455
  F       2.439750      1.140426      0.548228
  C      -1.365931      0.455021      1.458808
  C      -2.585918      0.247400      2.061611
  C      -3.020849     -1.038253      2.459803
  C      -4.354099     -1.129342      2.939981
  O      -4.908310     -2.159662      3.382329
  C      -7.027278     -4.527190      3.722753
  C      -7.527276     -5.042157      4.922765
  C      -8.832686     -4.748818      5.341817
  C      -9.373271     -5.248421      6.621540
  O     -10.563853     -5.257689      6.913765
  C      -8.359006     -5.669349      7.697259
  O      -7.278862     -5.192508      7.900932
  F      -8.869726     -6.618714      8.519236
  C      -9.669621     -3.963383      4.520422
  C      -9.178311     -3.447293      3.335884
  C      -7.854320     -3.701168      2.925756
  C      -7.331616     -3.032306      1.715404
  O      -8.008134     -2.324823      0.979997
  C      -3.483417     -5.148587      7.047317
  C      -3.918904     -6.031653      8.037901
  C      -3.891044     -5.694683      9.403725
  C      -4.426706     -6.542285     10.479558
  O      -4.397592     -6.201576     11.671593
  C      -5.045641     -7.889467     10.128713
  O      -5.064307     -8.491529      9.086946
  F      -5.630594     -8.444931     11.229504
  C      -3.337230     -4.443087      9.787752
  C      -2.870155     -3.572481      8.834727
  C      -2.953836     -3.869552      7.445633
  C      -2.387627     -2.942111      6.529832
  O      -2.502598     -2.960518      5.262432
  H      -0.276356     -2.761544      1.341712
  H      -1.052997      1.452738      1.156799
  H      -3.263528      1.086809      2.233786
  H      -4.967861     -0.209006      2.882953
  H      -6.873683     -5.673159      5.523408
  H     -10.687027     -3.755040      4.852014
  H      -9.791741     -2.802742      2.704214
  H      -6.249181     -3.187882      1.513140
  H      -4.344845     -6.990019      7.758588
  H      -3.301608     -4.197003     10.848607
  H      -2.439499     -2.612919      9.129999
  H      -1.770359     -2.132488      6.955781
  N      -5.130298     -3.457620      5.574045
  H      -5.752363     -3.548390      6.384538
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247245124436
  N      -2.569897     -3.450848      2.671903
  C      -1.627470     -4.496448      2.261190
  C      -1.933900     -5.813559      2.938397
  N      -3.384435     -5.965836      3.137265
  C      -4.152075     -5.980082      1.875515
  C      -5.614735     -5.760714      2.215195
  N      -5.697196     -4.844075      3.354572
  Mo     -4.101342     -4.083609      4.317915
  N      -3.531058     -5.483692      5.693696
  C      -3.224089     -6.876995      5.375718
  C      -3.685250     -7.151206      3.964566
  H      -3.738141     -7.571715      6.055148
  H      -2.143154     -7.063260      5.505807
  H      -4.770907     -7.301223      3.959094
  H      -3.205691     -8.049019      3.539756
  H      -6.144451     -5.366976      1.332242
  H      -6.126227     -6.706000      2.477051
  H      -3.788902     -5.157042      1.249901
  H      -3.998221     -6.930762      1.337159
  H      -0.588571     -4.241347      2.528778
  H      -1.643908     -4.607277      1.160793
  H      -1.469619     -5.835556      3.932306
  H      -1.530825     -6.660786      2.355657
  C      -2.190819     -2.209558      2.272784
  C      -0.960110     -1.958278      1.591951
  C      -0.556578     -0.682457      1.208001
  C       0.768970     -0.568413      0.561913
  O       1.532986     -1.501521      0.346865
  C       1.212561      0.810642      0.055900
  O       0.647754      1.504920     -0.733047
  F       2.446500      1.135891      0.535163
  C      -1.363086      0.453735      1.456335
  C      -2.583591      0.247068      2.058320
  C      -3.019016     -1.037988      2.458174
  C      -4.352119     -1.127918      2.938583
  O      -4.906992     -2.157176      3.382927
  C      -7.029426     -4.525472      3.721506
  C      -7.529283     -5.043734      4.920105
  C      -8.835129     -4.752746      5.339643
  C      -9.376336     -5.255663      6.618021
  O     -10.567796     -5.270823      6.906697
  C      -8.362558     -5.674008      7.695256
  O      -7.279221     -5.202220      7.894574
  F      -8.876785     -6.615682      8.523773
  C      -9.672609     -3.966585      4.519465
  C      -9.181481     -3.447308      3.336184
  C      -7.857040     -3.698589      2.925939
  C      -7.334743     -3.026618      1.717249
  O      -8.011821     -2.318612      0.982807
  C      -3.483880     -5.146901      7.047897
  C      -3.915914     -6.031119      8.039225
  C      -3.886432     -5.694767      9.405048
  C      -4.418662     -6.544078     10.481404
  O      -4.392465     -6.202101     11.672990
  C      -5.030820     -7.894864     10.131463
  O      -5.041768     -8.499870      9.091358
  F      -5.618169     -8.449754     11.231178
  C      -3.335760     -4.441750      9.788824
  C      -2.872155     -3.569831      8.835342
  C      -2.956502     -3.866941      7.446306
  C      -2.392215     -2.938309      6.530695
  O      -2.507687     -2.957047      5.263460
  H      -0.272883     -2.762937      1.346549
  H      -1.049919      1.451004      1.153180
  H      -3.261195      1.086835      2.228757
  H      -4.965498     -0.207425      2.880222
  H      -6.875730     -5.676246      5.519063
  H     -10.690447     -3.760191      4.850974
  H      -9.795607     -2.802324      2.705632
  H      -6.252020     -3.180397      1.515145
  H      -4.340037     -6.990290      7.760259
  H      -3.299580     -4.195697     10.849665
  H      -2.443385     -2.609334      9.130293
  H      -1.775787     -2.127935      6.956355
  N      -5.134283     -3.456875      5.574133
  H      -5.758448     -3.550149      6.382747
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247251776920
  N      -2.569158     -3.451007      2.674436
  C      -1.625753     -4.497083      2.267784
  C      -1.935711     -5.813714      2.944574
  N      -3.386904     -5.964013      3.139691
  C      -4.151161     -5.976201      1.875980
  C      -5.614455     -5.755185      2.211755
  N      -5.699481     -4.841156      3.352941
  Mo     -4.105849     -4.081802      4.320899
  N      -3.534268     -5.483209      5.696651
  C      -3.232337     -6.877512      5.377942
  C      -3.691908     -7.149004      3.965626
  H      -3.751142     -7.571077      6.054999
  H      -2.152586     -7.068696      5.510368
  H      -4.777970     -7.296070      3.958366
  H      -3.214202     -8.047782      3.540753
  H      -6.141095     -5.359059      1.328057
  H      -6.127902     -6.700288      2.470477
  H      -3.784917     -5.153483      1.251823
  H      -3.997717     -6.926795      1.337298
  H      -0.587766     -4.242147      2.539183
  H      -1.637908     -4.608655      1.167396
  H      -1.473660     -5.836308      3.939511
  H      -1.532529     -6.661639      2.362897
  C      -2.189799     -2.210426      2.274560
  C      -0.958061     -1.959592      1.595158
  C      -0.555171     -0.684399      1.208669
  C       0.771675     -0.571098      0.564692
  O       1.538702     -1.503705      0.358583
  C       1.212365      0.805776      0.049882
  O       0.642000      1.496594     -0.738242
  F       2.449265      1.133238      0.519078
  C      -1.363134      0.451698      1.453324
  C      -2.583739      0.245569      2.055158
  C      -3.018665     -1.038920      2.457666
  C      -4.351109     -1.128110      2.939385
  O      -4.906148     -2.156263      3.386587
  C      -7.032272     -4.522136      3.717504
  C      -7.534313     -5.042838      4.914084
  C      -8.840744     -4.752568      5.332416
  C      -9.385261     -5.258588      6.608437
  O     -10.578439     -5.281088      6.889931
  C      -8.374322     -5.673842      7.689582
  O      -7.285200     -5.212549      7.883240
  F      -8.897242     -6.601459      8.528354
  C      -9.676571     -3.964669      4.512151
  C      -9.183318     -3.442952      3.330765
  C      -7.858224     -3.693442      2.922104
  C      -7.333998     -3.019603      1.715466
  O      -8.009707     -2.310549      0.980725
  C      -3.483392     -5.146652      7.050371
  C      -3.908241     -6.032898      8.043373
  C      -3.875731     -5.696940      9.408962
  C      -4.401201     -6.549147     10.486517
  O      -4.377581     -6.205909     11.677602
  C      -5.002411     -7.905382     10.137841
  O      -5.004728     -8.512801      9.099183
  F      -5.588703     -8.462230     11.237036
  C      -3.329638     -4.441676      9.791725
  C      -2.872139     -3.567885      8.837083
  C      -2.959139     -3.865036      7.448172
  C      -2.398227     -2.934847      6.532246
  O      -2.514984     -2.954281      5.265200
  H      -0.269809     -2.764359      1.353003
  H      -1.050539      1.448460      1.148068
  H      -3.261810      1.085341      2.223726
  H      -4.964440     -0.207694      2.879801
  H      -6.882383     -5.677657      5.512213
  H     -10.694980     -3.758722      4.842213
  H      -9.796491     -2.796831      2.700454
  H      -6.250776     -3.172637      1.515280
  H      -4.329283     -6.993663      7.765494
  H      -3.291512     -4.195595     10.852486
  H      -2.445992     -2.605931      9.131051
  H      -1.783246     -2.122951      6.956988
  N      -5.140752     -3.458128      5.576483
  H      -5.769144     -3.552578      6.381646
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247254809427
  N      -2.568830     -3.451562      2.675960
  C      -1.625237     -4.498082      2.271240
  C      -1.937403     -5.814354      2.947882
  N      -3.388994     -5.963075      3.141230
  C      -4.151536     -5.974471      1.876482
  C      -5.615151     -5.752827      2.210431
  N      -5.701342     -4.840022      3.352419
  Mo     -4.108705     -4.081062      4.322331
  N      -3.535659     -5.482782      5.698746
  C      -3.237134     -6.877709      5.379445
  C      -3.696365     -7.147660      3.966686
  H      -3.758641     -7.570591      6.055163
  H      -2.158094     -7.072017      5.512935
  H      -4.782670     -7.292851      3.958784
  H      -3.220012     -8.047207      3.541901
  H      -6.140425     -5.355620      1.326419
  H      -6.129456     -6.697894      2.467610
  H      -3.783923     -5.151770      1.253133
  H      -3.997975     -6.924977      1.337680
  H      -0.587575     -4.243710      2.544466
  H      -1.635403     -4.609989      1.170863
  H      -1.476455     -5.837370      3.943321
  H      -1.534533     -6.662830      2.366784
  C      -2.189059     -2.211405      2.275865
  C      -0.956548     -1.960829      1.597657
  C      -0.553951     -0.685968      1.209949
  C       0.773766     -0.572741      0.567623
  O       1.541548     -1.505234      0.363918
  C       1.212192      0.802889      0.047498
  O       0.639880      1.489908     -0.742576
  F       2.449322      1.133500      0.513526
  C      -1.362834      0.450089      1.452137
  C      -2.583666      0.244280      2.053536
  C      -3.018330     -1.039908      2.457453
  C      -4.350496     -1.128942      2.939503
  O      -4.905400     -2.156643      3.388302
  C      -7.034376     -4.519597      3.715025
  C      -7.538681     -5.041151      4.910301
  C      -8.845477     -4.750267      5.327165
  C      -9.393156     -5.257901      6.601263
  O     -10.587491     -5.283429      6.877951
  C      -8.385082     -5.673038      7.685013
  O      -7.293298     -5.217538      7.877985
  F      -8.913427     -6.595019      8.526749
  C      -9.679302     -3.960846      4.506224
  C      -9.183801     -3.438265      3.326210
  C      -7.858318     -3.689458      2.919123
  C      -7.332003     -3.015580      1.713515
  O      -8.005874     -2.304948      0.978581
  C      -3.482740     -5.146338      7.052007
  C      -3.901260     -6.034588      8.046279
  C      -3.867405     -5.698663      9.411678
  C      -4.386424     -6.553795     10.490226
  O      -4.363694     -6.209835     11.681047
  C      -4.978307     -7.914520     10.142953
  O      -4.975236     -8.523562      9.105274
  F      -5.561407     -8.473834     11.242542
  C      -3.326545     -4.440949      9.793723
  C      -2.874480     -3.565322      8.838249
  C      -2.962479     -3.862813      7.449443
  C      -2.404325     -2.931135      6.533446
  O      -2.520395     -2.951578      5.266436
  H      -0.267503     -2.765565      1.357592
  H      -1.050480      1.446546      1.145653
  H      -3.262102      1.084021      2.220800
  H      -4.964171     -0.208852      2.878974
  H      -6.888137     -5.677155      5.508561
  H     -10.698081     -3.754398      4.834817
  H      -9.795557     -2.791035      2.695659
  H      -6.248769     -3.169899      1.514336
  H      -4.318805     -6.997147      7.769549
  H      -3.287470     -4.194763     10.854419
  H      -2.451622     -2.601679      9.131431
  H      -1.791886     -2.117275      6.958070
  N      -5.144943     -3.459240      5.577481
  H      -5.775484     -3.554586      6.380825
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247257007338
  N      -2.568890     -3.452867      2.677073
  C      -1.625394     -4.500233      2.274747
  C      -1.940705     -5.815922      2.951271
  N      -3.392836     -5.962104      3.142623
  C      -4.153376     -5.972799      1.876614
  C      -5.617326     -5.750500      2.208536
  N      -5.704649     -4.838898      3.351286
  Mo     -4.112982     -4.080130      4.323000
  N      -3.537833     -5.481897      5.701039
  C      -3.244249     -6.877749      5.381054
  C      -3.703364     -7.145887      3.967887
  H      -3.769405     -7.569526      6.055135
  H      -2.166194     -7.076411      5.515828
  H      -4.789997     -7.288417      3.959487
  H      -3.229084     -8.046699      3.543428
  H      -6.141301     -5.352323      1.324216
  H      -6.132451     -6.695557      2.464158
  H      -3.784304     -5.150019      1.254241
  H      -3.999437     -6.923214      1.337789
  H      -0.588036     -4.246924      2.550152
  H      -1.633214     -4.612566      1.174393
  H      -1.481047     -5.839560      3.947285
  H      -1.538663     -6.665289      2.370911
  C      -2.188336     -2.213340      2.276584
  C      -0.954507     -1.963323      1.600437
  C      -0.552193     -0.688986      1.210980
  C       0.776657     -0.575719      0.570951
  O       1.547892     -1.506934      0.374665
  C       1.215813      0.799809      0.051261
  O       0.646870      1.483834     -0.743825
  F       2.448735      1.134534      0.525194
  C      -1.362310      0.447087      1.449354
  C      -2.583767      0.241905      2.049579
  C      -3.018216     -1.041792      2.455497
  C      -4.350211     -1.130681      2.937383
  O      -4.904807     -2.157784      3.388496
  C      -7.037917     -4.516673      3.711677
  C      -7.544720     -5.038823      4.905664
  C      -8.851712     -4.746624      5.321107
  C      -9.402769     -5.255487      6.593263
  O     -10.598324     -5.283633      6.864999
  C      -8.397762     -5.671454      7.679262
  O      -7.302546     -5.223456      7.870968
  F      -8.932616     -6.586738      8.524524
  C      -9.683133     -3.955299      4.499410
  C      -9.185161     -3.432187      3.320772
  C      -7.859424     -3.684772      2.915182
  C      -7.330755     -3.011240      1.710558
  O      -8.002263     -2.298074      0.975858
  C      -3.482279     -5.145377      7.053485
  C      -3.890975     -6.036524      8.049863
  C      -3.855501     -5.700186      9.414887
  C      -4.364093     -6.559880     10.495038
  O      -4.342676     -6.214730     11.685461
  C      -4.941192     -7.927480     10.149998
  O      -4.931289     -8.538241      9.113391
  F      -5.517739     -8.491395     11.250658
  C      -3.323493     -4.438341      9.795636
  C      -2.879833     -3.560097      8.838748
  C      -2.968627     -3.858691      7.450164
  C      -2.414256     -2.925047      6.533982
  O      -2.528215     -2.947459      5.266907
  H      -0.264334     -2.768069      1.363553
  H      -1.050083      1.443053      1.141102
  H      -3.262785      1.081629      2.214558
  H      -4.964625     -0.211268      2.875006
  H      -6.895630     -5.675946      5.504193
  H     -10.702183     -3.747839      4.826505
  H      -9.795146     -2.783478      2.690023
  H      -6.247804     -3.168089      1.511802
  H      -4.302530     -7.002189      7.775267
  H      -3.283380     -4.191688     10.856170
  H      -2.462437     -2.593644      9.130493
  H      -1.806103     -2.108026      6.958675
  N      -5.151021     -3.460154      5.577262
  H      -5.784634     -3.555936      6.378099
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247259871348
  N      -2.568780     -3.453420      2.677986
  C      -1.625704     -4.501275      2.276110
  C      -1.942246     -5.816648      2.952653
  N      -3.394614     -5.961710      3.143263
  C      -4.154321     -5.972432      1.876657
  C      -5.618388     -5.750082      2.207660
  N      -5.705999     -4.838683      3.350446
  Mo     -4.114952     -4.079657      4.323071
  N      -3.539114     -5.481278      5.702127
  C      -3.247392     -6.877490      5.381960
  C      -3.706308     -7.145132      3.968646
  H      -3.773953     -7.568777      6.055477
  H      -2.169718     -7.077775      5.517305
  H      -4.793023     -7.286833      3.959995
  H      -3.232659     -8.046461      3.544557
  H      -6.141930     -5.351733      1.323162
  H      -6.133807     -6.695110      2.462777
  H      -3.784888     -5.149477      1.254718
  H      -3.999814     -6.922788      1.337922
  H      -0.588258     -4.248687      2.551846
  H      -1.633207     -4.613705      1.175767
  H      -1.483141     -5.840445      3.948913
  H      -1.540538     -6.666415      2.372666
  C      -2.187725     -2.214193      2.277298
  C      -0.953411     -1.964594      1.601833
  C      -0.550864     -0.690442      1.212167
  C       0.778303     -0.577039      0.572979
  O       1.548501     -1.508555      0.374040
  C       1.216976      0.798337      0.052665
  O       0.650057      1.479586     -0.746205
  F       2.447531      1.136058      0.530758
  C      -1.361113      0.445812      1.449310
  C      -2.582915      0.241071      2.048925
  C      -3.017596     -1.042435      2.455285
  C      -4.349680     -1.131161      2.936663
  O      -4.904345     -2.158149      3.388195
  C      -7.039457     -4.516102      3.709939
  C      -7.547318     -5.038662      4.903294
  C      -8.854192     -4.745470      5.318328
  C      -9.406124     -5.254364      6.590017
  O     -10.601734     -5.279813      6.862014
  C      -8.401749     -5.672495      7.675546
  O      -7.305312     -5.227244      7.866673
  F      -8.938653     -6.586287      8.521349
  C      -9.684426     -3.952693      4.496769
  C      -9.185428     -3.429318      3.318738
  C      -7.859727     -3.682922      2.913544
  C      -7.329823     -3.009009      1.709712
  O      -8.000015     -2.293744      0.975833
  C      -3.482991     -5.144686      7.054195
  C      -3.887341     -6.037066      8.051497
  C      -3.851334     -5.700372      9.416351
  C      -4.354666     -6.562444     10.497128
  O      -4.333772     -6.217020     11.687484
  C      -4.924372     -7.933216     10.152827
  O      -4.911768     -8.544128      9.116337
  F      -5.497377     -8.499920     11.253932
  C      -3.323887     -4.436450      9.796495
  C      -2.883938     -3.557107      8.838959
  C      -2.972479     -3.856499      7.450495
  C      -2.419373     -2.922167      6.534234
  O      -2.531594     -2.945551      5.267010
  H      -0.262989     -2.769420      1.365889
  H      -1.048629      1.441581      1.140598
  H      -3.261998      1.080899      2.213098
  H      -4.964337     -0.211991      2.873706
  H      -6.898821     -5.676406      5.501833
  H     -10.703427     -3.744468      4.823541
  H      -9.794432     -2.779484      2.688195
  H      -6.247216     -3.167773      1.510590
  H      -4.295702     -7.004400      7.778078
  H      -3.283618     -4.189503     10.856948
  H      -2.469228     -2.589278      9.129971
  H      -1.813386     -2.103668      6.959200
  N      -5.154262     -3.460341      5.576533
  H      -5.789149     -3.555717      6.376403
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247261983969
  N      -2.568262     -3.453838      2.678997
  C      -1.626165     -4.502844      2.277939
  C      -1.945159     -5.817630      2.954427
  N      -3.397948     -5.960330      3.143897
  C      -4.156315     -5.971018      1.876390
  C      -5.620625     -5.747863      2.205824
  N      -5.708541     -4.836999      3.349045
  Mo     -4.118202     -4.077724      4.322408
  N      -3.541033     -5.478991      5.703036
  C      -3.253153     -6.876100      5.383009
  C      -3.711894     -7.143022      3.969500
  H      -3.782363     -7.565985      6.055890
  H      -2.176206     -7.079547      5.519269
  H      -4.798801     -7.283062      3.960389
  H      -3.239526     -8.045287      3.545966
  H      -6.143007     -5.348517      1.321079
  H      -6.137201     -6.692565      2.459728
  H      -3.785850     -5.148215      1.254847
  H      -4.001342     -6.921534      1.338110
  H      -0.588541     -4.251668      2.554295
  H      -1.633065     -4.615375      1.177601
  H      -1.486900     -5.841946      3.951057
  H      -1.544409     -6.668149      2.374915
  C      -2.185979     -2.215296      2.277642
  C      -0.950821     -1.967017      1.603171
  C      -0.547245     -0.693431      1.212915
  C       0.782450     -0.580746      0.574938
  O       1.551788     -1.512760      0.374906
  C       1.222438      0.794477      0.055567
  O       0.659442      1.474016     -0.747461
  F       2.449952      1.134151      0.540425
  C      -1.357176      0.443490      1.448119
  C      -2.579619      0.240094      2.046782
  C      -3.015342     -1.042850      2.454018
  C      -4.347599     -1.130467      2.934679
  O      -4.902998     -2.156861      3.387065
  C      -7.042376     -4.515164      3.708184
  C      -7.550931     -5.040069      4.900147
  C      -8.857803     -4.747053      5.315309
  C      -9.410382     -5.257672      6.585995
  O     -10.606004     -5.280362      6.858579
  C      -8.406473     -5.680559      7.669834
  O      -7.308129     -5.239614      7.860122
  F      -8.945706     -6.593529      8.515271
  C      -9.687231     -3.952014      4.495045
  C      -9.187524     -3.426456      3.318313
  C      -7.861743     -3.679859      2.913101
  C      -7.330928     -3.003697      1.710996
  O      -7.999950     -2.284991      0.979376
  C      -3.484270     -5.142091      7.054623
  C      -3.882398     -6.036156      8.053289
  C      -3.845469     -5.699048      9.417948
  C      -4.341272     -6.564398     10.499735
  O      -4.322652     -6.217775     11.689746
  C      -4.899013     -7.940504     10.157145
  O      -4.878702     -8.553627      9.122096
  F      -5.470061     -8.509394     11.258140
  C      -3.325096     -4.431985      9.797223
  C      -2.890826     -3.550960      8.838714
  C      -2.978719     -3.851646      7.450475
  C      -2.427768     -2.916120      6.534195
  O      -2.537659     -2.940924      5.266836
  H      -0.260533     -2.772426      1.368779
  H      -1.043835      1.438793      1.138678
  H      -3.258356      1.080463      2.209569
  H      -4.962097     -0.211322      2.870701
  H      -6.902785     -5.679136      5.497663
  H     -10.706270     -3.744009      4.821835
  H      -9.795908     -2.774971      2.688874
  H      -6.248848     -3.164476      1.510674
  H      -4.286047     -7.005852      7.781595
  H      -3.284927     -4.184505     10.857548
  H      -2.480413     -2.580974      9.128629
  H      -1.824944     -2.095450      6.959488
  N      -5.159700     -3.459660      5.574732
  H      -5.796114     -3.555827      6.373289
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247263237154
  N      -2.567866     -3.454174      2.680159
  C      -1.626356     -4.504223      2.280543
  C      -1.948011     -5.818533      2.956718
  N      -3.401231     -5.958936      3.144616
  C      -4.157970     -5.969237      1.876094
  C      -5.622580     -5.744976      2.203620
  N      -5.711116     -4.834962      3.347532
  Mo     -4.121638     -4.075600      4.322007
  N      -3.543425     -5.476851      5.703946
  C      -3.259752     -6.874942      5.384114
  C      -3.717751     -7.140942      3.970157
  H      -3.792202     -7.563221      6.056093
  H      -2.183685     -7.081978      5.521761
  H      -4.804850     -7.279329      3.960056
  H      -3.246492     -8.044056      3.547186
  H      -6.143357     -5.344243      1.318547
  H      -6.140638     -6.689263      2.455948
  H      -3.786082     -5.146697      1.255052
  H      -4.002791     -6.919912      1.338172
  H      -0.588791     -4.254224      2.558211
  H      -1.631912     -4.616843      1.180206
  H      -1.490817     -5.843558      3.953819
  H      -1.548038     -6.669683      2.377617
  C      -2.184450     -2.216355      2.277965
  C      -0.948354     -1.969385      1.604661
  C      -0.543836     -0.696419      1.213524
  C       0.786502     -0.584561      0.576927
  O       1.555651     -1.516876      0.377516
  C       1.228174      0.790511      0.058744
  O       0.669091      1.468857     -0.747963
  F       2.452775      1.131672      0.550209
  C      -1.353606      0.441122      1.446430
  C      -2.576734      0.239046      2.044058
  C      -3.013425     -1.043276      2.452424
  C      -4.345873     -1.129626      2.932432
  O      -4.902108     -2.155237      3.385906
  C      -7.045378     -4.514063      3.706273
  C      -7.554422     -5.041223      4.896948
  C      -8.861394     -4.748774      5.312259
  C      -9.414428     -5.260832      6.582199
  O     -10.610176     -5.282496      6.854704
  C      -8.410854     -5.686560      7.665031
  O      -7.310467     -5.249834      7.853645
  F      -8.952363     -6.597106      8.511721
  C      -9.690394     -3.952179      4.493028
  C      -9.190219     -3.424565      3.317406
  C      -7.864226     -3.677191      2.912290
  C      -7.332808     -2.998774      1.711798
  O      -8.001094     -2.277539      0.981953
  C      -3.485595     -5.139704      7.055095
  C      -3.877527     -6.035395      8.055090
  C      -3.839254     -5.698039      9.419559
  C      -4.327765     -6.566537     10.502249
  O      -4.311982     -6.218788     11.691909
  C      -4.873133     -7.947980     10.161047
  O      -4.844245     -8.563091      9.127411
  F      -5.442727     -8.519238     11.261549
  C      -3.325455     -4.428116      9.798021
  C      -2.896755     -3.545473      8.838562
  C      -2.984480     -3.847243      7.450531
  C      -2.435571     -2.910670      6.534204
  O      -2.543673     -2.936780      5.266755
  H      -0.258098     -2.775373      1.372140
  H      -1.039503      1.435928      1.136087
  H      -3.255220      1.079926      2.205226
  H      -4.960067     -0.210411      2.867232
  H      -6.906564     -5.681508      5.493450
  H     -10.709553     -3.744727      4.819801
  H      -9.798333     -2.771988      2.688838
  H      -6.251003     -3.160504      1.510766
  H      -4.276820     -7.007244      7.784960
  H      -3.285134     -4.180225     10.858239
  H      -2.490232     -2.573542      9.127431
  H      -1.835343     -2.088147      6.959583
  N      -5.165235     -3.458768      5.573118
  H      -5.804045     -3.554751      6.369763
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247263843775
  N      -2.567577     -3.454532      2.681556
  C      -1.626541     -4.505667      2.283772
  C      -1.951044     -5.819414      2.959720
  N      -3.404715     -5.957454      3.145712
  C      -4.159534     -5.967185      1.876056
  C      -5.624484     -5.741421      2.201262
  N      -5.713913     -4.832551      3.346088
  Mo     -4.125560     -4.073172      4.322015
  N      -3.545997     -5.474485      5.705057
  C      -3.267122     -6.873707      5.385587
  C      -3.724160     -7.138688      3.971068
  H      -3.803357     -7.560059      6.056533
  H      -2.192101     -7.084892      5.524920
  H      -4.811473     -7.275259      3.959668
  H      -3.254049     -8.042681      3.548684
  H      -6.143135     -5.338860      1.315762
  H      -6.144432     -6.685158      2.451636
  H      -3.785807     -5.145140      1.255482
  H      -4.004428     -6.918103      1.338544
  H      -0.589143     -4.256717      2.563037
  H      -1.630409     -4.618558      1.183454
  H      -1.495103     -5.845100      3.957377
  H      -1.551751     -6.671251      2.381167
  C      -2.183010     -2.217523      2.278399
  C      -0.946110     -1.971975      1.605953
  C      -0.540577     -0.699671      1.213868
  C       0.790279     -0.588937      0.578297
  O       1.559004     -1.521737      0.379480
  C       1.234051      0.785963      0.061561
  O       0.678515      1.464058     -0.747759
  F       2.456493      1.127408      0.558464
  C      -1.349968      0.438592      1.444776
  C      -2.573657      0.237933      2.041651
  C      -3.011414     -1.043728      2.451183
  C      -4.343944     -1.128532      2.930890
  O      -4.901318     -2.153197      3.385455
  C      -7.048658     -4.512427      3.704114
  C      -7.558496     -5.042126      4.893218
  C      -8.865772     -4.750572      5.308329
  C      -9.419828     -5.264701      6.577035
  O     -10.615893     -5.286110      6.848583
  C      -8.417218     -5.693950      7.659203
  O      -7.314744     -5.261913      7.846988
  F      -8.961539     -6.602521      8.506218
  C      -9.694173     -3.952389      4.489995
  C      -9.193204     -3.422369      3.315773
  C      -7.866837     -3.673941      2.911127
  C      -7.334583     -2.993193      1.712408
  O      -8.002062     -2.269692      0.984027
  C      -3.486595     -5.137041      7.055775
  C      -3.871924     -6.034371      8.057197
  C      -3.831721     -5.696900      9.421482
  C      -4.312732     -6.568435     10.505200
  O      -4.300270     -6.219311     11.694409
  C      -4.844741     -7.955605     10.165670
  O      -4.804892     -8.573598      9.134164
  F      -5.414479     -8.528501     11.265192
  C      -3.324272     -4.424230      9.799025
  C      -2.901522     -3.539923      8.838521
  C      -2.989754     -3.842612      7.450711
  C      -2.443431     -2.904826      6.534224
  O      -2.550484     -2.932174      5.266763
  H      -0.256087     -2.778636      1.375057
  H      -1.035061      1.432876      1.133528
  H      -3.251739      1.079403      2.201416
  H      -4.957500     -0.209007      2.864695
  H      -6.911101     -5.683717      5.488774
  H     -10.713594     -3.745718      4.816449
  H      -9.800979     -2.768727      2.687987
  H      -6.252897     -3.155469      1.511183
  H      -4.267032     -7.008258      7.788629
  H      -3.283336     -4.176009     10.859138
  H      -2.498737     -2.566114      9.126288
  H      -1.845679     -2.080397      6.959373
  N      -5.171356     -3.458037      5.572009
  H      -5.812670     -3.553794      6.366624
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247264675026
  N      -2.567677     -3.454993      2.682915
  C      -1.626746     -4.506976      2.287217
  C      -1.953854     -5.820276      2.962872
  N      -3.407921     -5.956326      3.146881
  C      -4.160840     -5.965394      1.876156
  C      -5.626107     -5.738043      2.199042
  N      -5.716593     -4.830384      3.344822
  Mo     -4.129393     -4.071032      4.322263
  N      -3.548566     -5.472472      5.706160
  C      -3.274314     -6.872782      5.387139
  C      -3.730148     -7.136827      3.971978
  H      -3.814395     -7.557200      6.056989
  H      -2.200368     -7.088045      5.528338
  H      -4.817641     -7.271826      3.959061
  H      -3.260911     -8.041579      3.550221
  H      -6.142515     -5.333635      1.313075
  H      -6.147933     -6.681226      2.447477
  H      -3.785183     -5.143970      1.255956
  H      -4.006070     -6.916588      1.339015
  H      -0.589682     -4.258709      2.568373
  H      -1.628598     -4.620180      1.186928
  H      -1.499173     -5.846613      3.961089
  H      -1.554992     -6.672652      2.384808
  C      -2.182130     -2.218691      2.278954
  C      -0.944487     -1.974327      1.607358
  C      -0.538052     -0.702576      1.214524
  C       0.793337     -0.592877      0.579976
  O       1.561526     -1.526204      0.381530
  C       1.239204      0.781921      0.064830
  O       0.686627      1.460429     -0.746136
  F       2.460164      1.122832      0.565938
  C      -1.347136      0.436301      1.443693
  C      -2.571362      0.236796      2.039801
  C      -3.010060     -1.044305      2.450267
  C      -4.342683     -1.127692      2.929711
  O      -4.901253     -2.151441      3.385156
  C      -7.051792     -4.510697      3.701847
  C      -7.562559     -5.042256      4.889647
  C      -8.870244     -4.751521      5.304193
  C      -9.425485     -5.267239      6.571762
  O     -10.621940     -5.288964      6.841935
  C      -8.424046     -5.698908      7.653922
  O      -7.319912     -5.270721      7.841358
  F      -8.971015     -6.605508      8.501313
  C      -9.698043     -3.952392      4.486134
  C      -9.196177     -3.420662      3.313058
  C      -7.869361     -3.671265      2.909212
  C      -7.336258     -2.988912      1.711861
  O      -8.003140     -2.264337      0.983970
  C      -3.487208     -5.134747      7.056498
  C      -3.866290     -6.033566      8.059266
  C      -3.823715     -5.696163      9.423394
  C      -4.297795     -6.570416     10.508028
  O      -4.288333     -6.220233     11.696859
  C      -4.817367     -7.962730     10.169815
  O      -4.766472     -8.583322      9.140402
  F      -5.388113     -8.537042     11.267999
  C      -3.321575     -4.421207      9.800050
  C      -2.904444     -3.535382      8.838544
  C      -2.993847     -3.838678      7.450924
  C      -2.450225     -2.899717      6.534183
  O      -2.556987     -2.928146      5.266781
  H      -0.254639     -2.781557      1.377897
  H      -1.031529      1.430148      1.131737
  H      -3.249117      1.078759      2.198345
  H      -4.955475     -0.207747      2.862663
  H      -6.915685     -5.684727      5.484767
  H     -10.717799     -3.746409      4.811979
  H      -9.803633     -2.766444      2.685565
  H      -6.254433     -3.150979      1.511195
  H      -4.257829     -7.009184      7.792050
  H      -3.279521     -4.172820     10.860079
  H      -2.504700     -2.560027      9.125305
  H      -1.854490     -2.073599      6.958842
  N      -5.177049     -3.457441      5.571254
  H      -5.820916     -3.552112      6.363873
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247265295227
  N      -2.568134     -3.455520      2.683842
  C      -1.627133     -4.508028      2.289792
  C      -1.956022     -5.821007      2.965296
  N      -3.410353     -5.955758      3.147792
  C      -4.161840     -5.964340      1.876293
  C      -5.627313     -5.735702      2.197388
  N      -5.718676     -4.828962      3.343869
  Mo     -4.132417     -4.069630      4.322539
  N      -3.550483     -5.471059      5.706977
  C      -3.279709     -6.872193      5.388403
  C      -3.734608     -7.135650      3.972760
  H      -3.822752     -7.555092      6.057427
  H      -2.206603     -7.090553      5.531087
  H      -4.822225     -7.269523      3.958677
  H      -3.265968     -8.040982      3.551557
  H      -6.141977     -5.329970      1.311022
  H      -6.150504     -6.678473      2.444431
  H      -3.784645     -5.143527      1.256252
  H      -4.007522     -6.915810      1.339482
  H      -0.590393     -4.260055      2.572429
  H      -1.627376     -4.621564      1.189538
  H      -1.502281     -5.847746      3.963930
  H      -1.557359     -6.673756      2.387630
  C      -2.181878     -2.219663      2.279534
  C      -0.943752     -1.976048      1.608498
  C      -0.536609     -0.704606      1.215449
  C       0.795155     -0.595689      0.581569
  O       1.562560     -1.529578      0.382707
  C       1.242812      0.779140      0.068074
  O       0.692034      1.458838     -0.743107
  F       2.463356      1.118565      0.571292
  C      -1.345373      0.434707      1.443776
  C      -2.569976      0.235910      2.039313
  C      -3.009413     -1.044873      2.450103
  C      -4.342103     -1.127281      2.929353
  O      -4.901739     -2.150407      3.385095
  C      -7.054189     -4.509324      3.699890
  C      -7.565811     -5.041825      4.886873
  C      -8.873875     -4.751615      5.300697
  C      -9.430222     -5.268430      6.567309
  O     -10.626983     -5.290171      6.836377
  C      -8.429941     -5.702218      7.649617
  O      -7.324909     -5.276477      7.837665
  F      -8.978888     -6.608247      8.496342
  C      -9.701119     -3.952038      4.482465
  C      -9.198429     -3.419460      3.310144
  C      -7.871239     -3.669508      2.907122
  C      -7.337415     -2.986464      1.710536
  O      -8.003941     -2.261858      0.982331
  C      -3.487261     -5.133056      7.057027
  C      -3.861689     -6.032867      8.060873
  C      -3.816864     -5.695574      9.424884
  C      -4.285905     -6.571614     10.510287
  O      -4.278230     -6.220708     11.698848
  C      -4.796801     -7.967478     10.173126
  O      -4.737091     -8.590326      9.145585
  F      -5.369432     -8.542202     11.270044
  C      -3.318045     -4.419137      9.800738
  C      -2.905138     -3.532287      8.838389
  C      -2.996048     -3.835904      7.450921
  C      -2.454831     -2.895981      6.533832
  O      -2.562033     -2.925171      5.266535
  H      -0.254124     -2.783672      1.379742
  H      -1.029213      1.428305      1.131592
  H      -3.247447      1.078220      2.197239
  H      -4.954151     -0.206881      2.861930
  H      -6.919366     -5.684636      5.482049
  H     -10.721170     -3.746447      4.807629
  H      -9.805568     -2.765008      2.682591
  H      -6.255327     -3.147942      1.510807
  H      -4.250867     -7.009640      7.794646
  H      -3.274633     -4.170657     10.860689
  H      -2.507239     -2.555946      9.124352
  H      -1.860464     -2.068588      6.957882
  N      -5.181273     -3.457151      5.570880
  H      -5.826689     -3.550566      6.362330
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247265768095
  N      -2.568814     -3.456069      2.684218
  C      -1.627629     -4.508807      2.291282
  C      -1.957563     -5.821664      2.966606
  N      -3.412040     -5.955677      3.148180
  C      -4.162662     -5.963994      1.876231
  C      -5.628243     -5.734509      2.196234
  N      -5.720168     -4.828305      3.343125
  Mo     -4.134437     -4.069004      4.322513
  N      -3.551734     -5.470263      5.707363
  C      -3.283226     -6.871934      5.389119
  C      -3.737530     -7.135109      3.973179
  H      -3.828238     -7.553823      6.057595
  H      -2.210682     -7.092312      5.532822
  H      -4.825223     -7.268282      3.958394
  H      -3.269268     -8.040868      3.552449
  H      -6.141875     -5.328095      1.309599
  H      -6.152168     -6.677061      2.442521
  H      -3.784457     -5.143655      1.256199
  H      -4.008756     -6.915692      1.339680
  H      -0.591163     -4.260909      2.575006
  H      -1.626694     -4.622521      1.191050
  H      -1.504378     -5.848726      3.965483
  H      -1.559007     -6.674589      2.389114
  C      -2.182053     -2.220377      2.280046
  C      -0.943496     -1.977074      1.609680
  C      -0.535826     -0.705725      1.216870
  C       0.796360     -0.597230      0.583776
  O       1.563153     -1.531545      0.384527
  C       1.245273      0.777675      0.071574
  O       0.695330      1.458669     -0.739088
  F       2.466013      1.115479      0.575406
  C      -1.344460      0.433792      1.444757
  C      -2.569439      0.235277      2.039605
  C      -3.009410     -1.045401      2.450209
  C      -4.342250     -1.127350      2.929019
  O      -4.902659     -2.150176      3.384606
  C      -7.055836     -4.508548      3.698428
  C      -7.567970     -5.041075      4.885198
  C      -8.876281     -4.751082      5.298432
  C      -9.433227     -5.268160      6.564615
  O     -10.630131     -5.289631      6.833220
  C      -8.433623     -5.703039      7.647071
  O      -7.328311     -5.278296      7.835797
  F      -8.983589     -6.609112      8.493155
  C      -9.703242     -3.951645      4.479726
  C      -9.200089     -3.419133      3.307610
  C      -7.872664     -3.668976      2.905180
  C      -7.338491     -2.986014      1.708731
  O      -8.005032     -2.262247      0.979694
  C      -3.487042     -5.132010      7.057204
  C      -3.858387     -6.032398      8.061833
  C      -3.811813     -5.695177      9.425757
  C      -4.277497     -6.572328     10.511702
  O      -4.270292     -6.221193     11.700160
  C      -4.783492     -7.970140     10.175119
  O      -4.718317     -8.594348      9.148757
  F      -5.357725     -8.544934     11.271121
  C      -3.314869     -4.417859      9.800972
  C      -2.904815     -3.530404      8.837984
  C      -2.997037     -3.834202      7.450630
  C      -2.457617     -2.893606      6.533204
  O      -2.565375     -2.923347      5.266012
  H      -0.253953     -2.784889      1.381323
  H      -1.027895      1.427306      1.132737
  H      -3.246780      1.077759      2.197172
  H      -4.953789     -0.206631      2.861382
  H      -6.921718     -5.683717      5.480740
  H     -10.723483     -3.746167      4.804359
  H      -9.807071     -2.764848      2.679728
  H      -6.256090     -3.146612      1.509971
  H      -4.246107     -7.009905      7.796269
  H      -3.270248     -4.169291     10.860853
  H      -2.507932     -2.553481      9.123371
  H      -1.864138     -2.065334      6.956751
  N      -5.183822     -3.456926      5.570454
  H      -5.829876     -3.548938      6.361505
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247266353977
  N      -2.569572     -3.456692      2.684383
  C      -1.628299     -4.509646      2.292300
  C      -1.959131     -5.822398      2.967466
  N      -3.413739     -5.955695      3.148311
  C      -4.163618     -5.963872      1.875961
  C      -5.629286     -5.733715      2.195024
  N      -5.721645     -4.827887      3.342190
  Mo     -4.136340     -4.068611      4.322236
  N      -3.552876     -5.469551      5.707593
  C      -3.286377     -6.871685      5.389608
  C      -3.740314     -7.134649      3.973468
  H      -3.833067     -7.552708      6.057627
  H      -2.214318     -7.093811      5.534137
  H      -4.828090     -7.267070      3.958272
  H      -3.272558     -8.040894      3.553204
  H      -6.142177     -5.326911      1.308158
  H      -6.153692     -6.676136      2.440781
  H      -3.784575     -5.143921      1.255942
  H      -4.009994     -6.915779      1.339683
  H      -0.592034     -4.261883      2.576886
  H      -1.626422     -4.623480      1.192083
  H      -1.506388     -5.849748      3.966533
  H      -1.560749     -6.675505      2.390114
  C      -2.182254     -2.221076      2.280621
  C      -0.943207     -1.977984      1.611084
  C      -0.534969     -0.706665      1.218758
  C       0.797724     -0.598508      0.586632
  O       1.564008     -1.533215      0.387220
  C       1.247749      0.776435      0.075506
  O       0.698295      1.458686     -0.734444
  F       2.468894      1.112621      0.579385
  C      -1.343515      0.433006      1.446313
  C      -2.568925      0.234690      2.040312
  C      -3.009472     -1.045950      2.450469
  C      -4.342527     -1.127620      2.928602
  O      -4.903651     -2.150291      3.383788
  C      -7.057420     -4.508035      3.696928
  C      -7.569901     -5.040391      4.883650
  C      -8.878357     -4.750471      5.296459
  C      -9.435645     -5.267584      6.562409
  O     -10.632585     -5.288259      6.831040
  C      -8.436466     -5.703762      7.644706
  O      -7.330919     -5.279909      7.833991
  F      -8.987217     -6.610174      8.490035
  C      -9.705129     -3.951207      4.477335
  C      -9.201679     -3.418955      3.305268
  C      -7.874097     -3.668741      2.903244
  C      -7.339698     -2.985949      1.706820
  O      -8.006327     -2.263030      0.977012
  C      -3.486865     -5.131007      7.057201
  C      -3.855266     -6.031890      8.062621
  C      -3.807099     -5.694624      9.426443
  C      -4.269413     -6.572812     10.513006
  O      -4.261961     -6.221549     11.701400
  C      -4.771521     -7.972192     10.177110
  O      -4.702224     -8.597562      9.151743
  F      -5.346754     -8.546986     11.272569
  C      -3.312029     -4.416400      9.800956
  C      -2.904728     -3.528422      8.837299
  C      -2.998095     -3.832518      7.450075
  C      -2.460370     -2.891308      6.532285
  O      -2.568486     -2.921637      5.265168
  H      -0.253735     -2.785955      1.383053
  H      -1.026506      1.426481      1.134652
  H      -3.246150      1.077321      2.197581
  H      -4.953677     -0.206662      2.860791
  H      -6.923722     -5.682781      5.479527
  H     -10.725487     -3.745717      4.801582
  H      -9.808542     -2.764846      2.677087
  H      -6.257034     -3.145760      1.508849
  H      -4.241499     -7.010145      7.797758
  H      -3.266284     -4.167639     10.860742
  H      -2.508900     -2.550894      9.122076
  H      -1.867866     -2.062147      6.955420
  N      -5.186116     -3.456714      5.569825
  H      -5.832202     -3.547481      6.360961
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247266700533
  N      -2.570301     -3.457398      2.684565
  C      -1.629047     -4.510704      2.293457
  C      -1.961163     -5.823341      2.968310
  N      -3.415961     -5.955523      3.148297
  C      -4.164908     -5.963515      1.875414
  C      -5.630705     -5.732581      2.193346
  N      -5.723525     -4.827229      3.340872
  Mo     -4.138639     -4.068012      4.321654
  N      -3.554305     -5.468546      5.707771
  C      -3.290449     -6.871270      5.390021
  C      -3.744014     -7.133865      3.973649
  H      -3.839244     -7.551192      6.057471
  H      -2.219006     -7.095635      5.535528
  H      -4.831916     -7.265162      3.958047
  H      -3.277078     -8.040793      3.553930
  H      -6.142765     -5.325292      1.306242
  H      -6.155695     -6.674861      2.438401
  H      -3.784866     -5.143934      1.255526
  H      -4.011477     -6.915633      1.339450
  H      -0.592984     -4.263321      2.579100
  H      -1.626040     -4.624562      1.193244
  H      -1.508950     -5.851179      3.967599
  H      -1.563167     -6.676695      2.391061
  C      -2.182182     -2.221886      2.281331
  C      -0.942376     -1.979120      1.613099
  C      -0.533354     -0.707887      1.221295
  C       0.800124     -0.600174      0.590704
  O       1.566130     -1.535272      0.391997
  C       1.251266      0.774628      0.080178
  O       0.702145      1.457958     -0.729109
  F       2.472955      1.109263      0.583694
  C      -1.341881      0.431974      1.448107
  C      -2.567931      0.233987      2.040852
  C      -3.009272     -1.046562      2.450523
  C      -4.342672     -1.127868      2.927568
  O      -4.904635     -2.150353      3.382324
  C      -7.059433     -4.507532      3.695201
  C      -7.572073     -5.039905      4.881865
  C      -8.880656     -4.750256      5.294422
  C      -9.438058     -5.267434      6.560244
  O     -10.634989     -5.287228      6.829127
  C      -8.439080     -5.704994      7.642128
  O      -7.333055     -5.282441      7.831470
  F      -8.990652     -6.611355      8.487127
  C      -9.707431     -3.951202      4.475032
  C      -9.203878     -3.419038      3.303002
  C      -7.876130     -3.668525      2.901243
  C      -7.341680     -2.985606      1.704944
  O      -8.008535     -2.263441      0.974576
  C      -3.486872     -5.129667      7.057064
  C      -3.851439     -6.031251      8.063447
  C      -3.801666     -5.693814      9.427123
  C      -4.259568     -6.573444     10.514420
  O      -4.251741     -6.222095     11.702759
  C      -4.756862     -7.974723     10.179318
  O      -4.683220     -8.601175      9.154934
  F      -5.332530     -8.549911     11.274338
  C      -3.309508     -4.414265      9.800826
  C      -2.905716     -3.525576      8.836373
  C      -3.000060     -3.830189      7.449314
  C      -2.464263     -2.888243      6.531157
  O      -2.572313     -2.919365      5.264089
  H      -0.252928     -2.787306      1.385775
  H      -1.024271      1.425372      1.136834
  H      -3.245036      1.076827      2.197529
  H      -4.953470     -0.206717      2.859332
  H      -6.925811     -5.682051      5.477895
  H     -10.727903     -3.745863      4.799013
  H      -9.810767     -2.765139      2.674627
  H      -6.258763     -3.144498      1.507610
  H      -4.235459     -7.010592      7.799505
  H      -3.262741     -4.165185     10.860490
  H      -2.511605     -2.547134      9.120391
  H      -1.873165     -2.057930      6.953975
  N      -5.188974     -3.456240      5.568731
  H      -5.834892     -3.545745      6.360111
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247267211785
  N      -2.570838     -3.458066      2.684893
  C      -1.629739     -4.511889      2.294882
  C      -1.963514     -5.824349      2.969350
  N      -3.418564     -5.955048      3.148277
  C      -4.166347     -5.962741      1.874702
  C      -5.632320     -5.730947      2.191251
  N      -5.725668     -4.826215      3.339236
  Mo     -4.141282     -4.067060      4.320948
  N      -3.556079     -5.467235      5.707965
  C      -3.295430     -6.870653      5.390438
  C      -3.748515     -7.132697      3.973766
  H      -3.846743     -7.549234      6.057211
  H      -2.224729     -7.097702      5.537102
  H      -4.836580     -7.262529      3.957669
  H      -3.282655     -8.040443      3.554606
  H      -6.143382     -5.322986      1.303896
  H      -6.158059     -6.673052      2.435362
  H      -3.785155     -5.143458      1.255133
  H      -4.012969     -6.915028      1.339025
  H      -0.593859     -4.265115      2.581710
  H      -1.625475     -4.625736      1.194670
  H      -1.511973     -5.852784      3.968922
  H      -1.566046     -6.678041      2.392246
  C      -2.181738     -2.222741      2.282123
  C      -0.941031     -1.980473      1.615400
  C      -0.531062     -0.709415      1.224015
  C       0.803317     -0.602291      0.595199
  O       1.569242     -1.537772      0.397904
  C       1.255552      0.772186      0.084769
  O       0.706713      1.456249     -0.724118
  F       2.477759      1.105559      0.587778
  C      -1.339547      0.430715      1.449792
  C      -2.566338      0.233244      2.041117
  C      -3.008645     -1.047135      2.450397
  C      -4.342463     -1.127911      2.926136
  O      -4.905382     -2.150141      3.380511
  C      -7.061749     -4.506969      3.693319
  C      -7.574361     -5.039782      4.879790
  C      -8.883080     -4.750724      5.292285
  C      -9.440429     -5.268256      6.557971
  O     -10.637334     -5.287322      6.827174
  C      -8.441496     -5.707343      7.639233
  O      -7.334795     -5.286420      7.828284
  F      -8.993886     -6.613429      8.484114
  C      -9.710050     -3.951802      4.472905
  C      -9.206564     -3.419281      3.301021
  C      -7.878625     -3.668106      2.899387
  C      -7.344257     -2.984556      1.703449
  O      -8.011396     -2.262779      0.972933
  C      -3.487167     -5.128039      7.056888
  C      -3.847166     -6.030518      8.064332
  C      -3.795844     -5.692804      9.427830
  C      -4.248561     -6.574139     10.515977
  O      -4.240341     -6.222648     11.704238
  C      -4.740353     -7.977596     10.181855
  O      -4.662621     -8.605000      9.158380
  F      -5.315518     -8.553580     11.276729
  C      -3.307441     -4.411605      9.800673
  C      -2.907707     -3.522047      8.835359
  C      -3.002856     -3.827340      7.448488
  C      -2.469041     -2.884634      6.529987
  O      -2.576609     -2.916664      5.262923
  H      -0.251627     -2.788968      1.389046
  H      -1.021213      1.423972      1.138836
  H      -3.243273      1.076368      2.196995
  H      -4.952909     -0.206592      2.857287
  H      -6.927880     -5.681802      5.475695
  H     -10.730647     -3.746901      4.796763
  H      -9.813631     -2.765535      2.672660
  H      -6.261132     -3.142532      1.506511
  H      -4.228335     -7.011213      7.801470
  H      -3.259811     -4.162136     10.860203
  H      -2.515830     -2.542461      9.118517
  H      -1.879617     -2.053030      6.952585
  N      -5.192384     -3.455495      5.567386
  H      -5.837998     -3.543791      6.359116
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247268131848
  N      -2.571161     -3.458815      2.685652
  C      -1.630343     -4.513495      2.297384
  C      -1.966811     -5.825645      2.971252
  N      -3.422265     -5.953990      3.148445
  C      -4.168218     -5.961053      1.873773
  C      -5.634489     -5.727974      2.188185
  N      -5.728696     -4.824374      3.337016
  Mo     -4.145092     -4.065278      4.320090
  N      -3.558737     -5.465168      5.708356
  C      -3.303058     -6.869640      5.391120
  C      -3.755236     -7.130689      3.973912
  H      -3.858296     -7.546116      6.056809
  H      -2.233528     -7.100857      5.539619
  H      -4.843541     -7.258308      3.956847
  H      -3.290942     -8.039578      3.555478
  H      -6.143863     -5.318683      1.300485
  H      -6.161558     -6.669770      2.430591
  H      -3.785286     -5.142097      1.254855
  H      -4.014827     -6.913495      1.338386
  H      -0.594735     -4.267730      2.586058
  H      -1.624145     -4.627329      1.197178
  H      -1.516386     -5.855002      3.971299
  H      -1.570142     -6.679872      2.394404
  C      -2.180666     -2.223899      2.283178
  C      -0.938683     -1.982518      1.618514
  C      -0.527402     -0.711835      1.227309
  C       0.808225     -0.605657      0.600963
  O       1.574284     -1.541599      0.406293
  C       1.261755      0.768171      0.089936
  O       0.713326      1.452602     -0.718949
  F       2.484469      1.100454      0.592347
  C      -1.335834      0.428744      1.451260
  C      -2.563633      0.232186      2.040711
  C      -3.007289     -1.047830      2.449863
  C      -4.341654     -1.127651      2.923888
  O      -4.905911     -2.149378      3.378083
  C      -7.065076     -4.505992      3.690852
  C      -7.577602     -5.040003      4.876788
  C      -8.886581     -4.752144      5.289268
  C      -9.443918     -5.270684      6.554567
  O     -10.640869     -5.289462      6.823810
  C      -8.445079     -5.711687      7.635059
  O      -7.337235     -5.293361      7.823379
  F      -8.998747     -6.616829      8.480214
  C      -9.713895     -3.953217      4.470180
  C      -9.210522     -3.419570      3.298761
  C      -7.882259     -3.667077      2.897273
  C      -7.348004     -2.982090      1.702169
  O      -8.015458     -2.260296      0.971925
  C      -3.487774     -5.125642      7.056766
  C      -3.840976     -6.029570      8.065647
  C      -3.787735     -5.691465      9.428891
  C      -4.232960     -6.575343     10.518158
  O      -4.224600     -6.223628     11.706297
  C      -4.716387     -7.982045     10.185334
  O      -4.633213     -8.610418      9.162916
  F      -5.289894     -8.559737     11.280180
  C      -3.305169     -4.407808      9.800671
  C      -2.911350     -3.516873      8.834245
  C      -3.007389     -3.823112      7.447622
  C      -2.476287     -2.879306      6.528776
  O      -2.582828     -2.912600      5.261691
  H      -0.249314     -2.791511      1.393835
  H      -1.016504      1.421714      1.140434
  H      -3.240312      1.075760      2.195251
  H      -4.951612     -0.206121      2.853982
  H      -6.930789     -5.682046      5.472270
  H     -10.734722     -3.749268      4.793910
  H      -9.817914     -2.765879      2.670657
  H      -6.264647     -3.138920      1.505589
  H      -4.217741     -7.012302      7.804313
  H      -3.256600     -4.157861     10.860041
  H      -2.522963     -2.535568      9.116248
  H      -1.889351     -2.045852      6.951174
  N      -5.197518     -3.454296      5.565566
  H      -5.842922     -3.541157      6.357576
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247268731303
  N      -2.571323     -3.460015      2.687563
  C      -1.631054     -4.516424      2.302901
  C      -1.972939     -5.827858      2.975680
  N      -3.429189     -5.951604      3.149203
  C      -4.171408     -5.957200      1.872318
  C      -5.638275     -5.721565      2.182381
  N      -5.734341     -4.820434      3.333038
  Mo     -4.152471     -4.061383      4.318912
  N      -3.563977     -5.461080      5.709368
  C      -3.318170     -6.867586      5.392737
  C      -3.768218     -7.126564      3.974342
  H      -3.881318     -7.539766      6.056188
  H      -2.251059     -7.107134      5.545044
  H      -4.856954     -7.249981      3.954976
  H      -3.306777     -8.037534      3.557242
  H      -6.144015     -5.309301      1.293996
  H      -6.168177     -6.662683      2.421119
  H      -3.784991     -5.138843      1.254806
  H      -4.018025     -6.909869      1.337346
  H      -0.596017     -4.272580      2.595265
  H      -1.620981     -4.630381      1.202732
  H      -1.524891     -5.858914      3.976740
  H      -1.577697     -6.683176      2.399487
  C      -2.178271     -2.226067      2.285149
  C      -0.934033     -1.986575      1.623997
  C      -0.520411     -0.716735      1.232602
  C       0.817356     -0.612468      0.610499
  O       1.583654     -1.549254      0.420717
  C       1.273192      0.760048      0.098004
  O       0.725821      1.444601     -0.711547
  F       2.496449      1.090908      0.599910
  C      -1.328668      0.424787      1.452907
  C      -2.558188      0.230146      2.039235
  C      -3.004279     -1.049051      2.448696
  C      -4.339509     -1.126827      2.919950
  O      -4.906315     -2.147408      3.374252
  C      -7.071372     -4.503830      3.686289
  C      -7.583883     -5.040716      4.870858
  C      -8.893475     -4.755460      5.283202
  C      -9.451122     -5.276666      6.547328
  O     -10.648309     -5.295706      6.815955
  C      -8.452785     -5.721234      7.626663
  O      -7.342720     -5.308029      7.813754
  F      -9.009163     -6.624325      8.472344
  C      -9.721336     -3.956212      4.464877
  C      -9.217993     -3.419766      3.294723
  C      -7.889037     -3.664481      2.893630
  C      -7.354824     -2.976274      1.700484
  O      -8.022677     -2.253917      0.971102
  C      -3.488995     -5.121093      7.056812
  C      -3.829051     -6.027883      8.068289
  C      -3.772262     -5.689122      9.431064
  C      -4.203346     -6.577748     10.522338
  O      -4.195274     -6.225514     11.710205
  C      -4.670323     -7.990661     10.191884
  O      -4.576895     -8.620537      9.171348
  F      -5.240025     -8.572012     11.286763
  C      -3.300879     -4.400903      9.801018
  C      -2.918332     -3.507294      8.832640
  C      -3.016119     -3.815147      7.446454
  C      -2.490173     -2.869186      6.527067
  O      -2.594787     -2.904749      5.259945
  H      -0.244773     -2.796574      1.402610
  H      -1.007548      1.417112      1.141902
  H      -3.234340      1.074616      2.191171
  H      -4.948439     -0.204841      2.848023
  H      -6.936540     -5.683008      5.465418
  H     -10.742686     -3.754360      4.788267
  H      -9.825950     -2.765918      2.667332
  H      -6.271057     -3.131080      1.504560
  H      -4.197263     -7.014452      7.809749
  H      -3.250572     -4.150218     10.860123
  H      -2.536595     -2.522797      9.112570
  H      -1.907930     -2.032267      6.949082
  N      -5.207663     -3.452029      5.562564
  H      -5.853099     -3.536382      6.354720
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247273164235
  N      -2.571186     -3.462949      2.693161
  C      -1.632424     -4.524138      2.318624
  C      -1.989397     -5.833624      2.988087
  N      -3.447717     -5.944679      3.151326
  C      -4.179688     -5.945836      1.868462
  C      -5.648093     -5.703098      2.166755
  N      -5.749308     -4.809057      3.322642
  Mo     -4.172007     -4.050127      4.315742
  N      -3.578373     -5.449825      5.711868
  C      -3.360051     -6.861605      5.397046
  C      -3.803544     -7.114928      3.975182
  H      -3.945209     -7.521228      6.054184
  H      -2.300126     -7.124182      5.560278
  H      -4.893307     -7.227033      3.948855
  H      -3.349614     -8.031382      3.561778
  H      -6.143647     -5.282332      1.276662
  H      -6.185832     -6.642261      2.395118
  H      -3.783675     -5.129061      1.255035
  H      -4.026543     -6.898994      1.334325
  H      -0.599137     -4.285557      2.621444
  H      -1.611431     -4.638407      1.218639
  H      -1.548063     -5.869521      3.991961
  H      -1.598033     -6.691821      2.413570
  C      -2.171221     -2.231773      2.290562
  C      -0.920916     -1.997572      1.638943
  C      -0.501034     -0.730161      1.246560
  C       0.842424     -0.631161      0.635951
  O       1.609418     -1.570146      0.459836
  C       1.304270      0.737579      0.118758
  O       0.759883      1.421757     -0.693253
  F       2.528718      1.065255      0.619558
  C      -1.308816      0.413944      1.456486
  C      -2.542936      0.224649      2.034414
  C      -2.995565     -1.052180      2.445157
  C      -4.333127     -1.124255      2.908911
  O      -4.906918     -2.141533      3.363749
  C      -7.088106     -4.497924      3.674783
  C      -7.599929     -5.043016      4.855726
  C      -8.911398     -4.766052      5.267774
  C      -9.469421     -5.295400      6.528511
  O     -10.667279     -5.317066      6.795110
  C      -8.472100     -5.748070      7.605003
  O      -7.357105     -5.346438      7.789417
  F      -9.034317     -6.646944      8.451553
  C      -9.741522     -3.966595      4.451679
  C      -9.238842     -3.421977      3.285026
  C      -7.907903     -3.658001      2.884836
  C      -7.374565     -2.960562      1.697006
  O      -8.044222     -2.237307      0.970018
  C      -3.492350     -5.108895      7.056675
  C      -3.796922     -6.023146      8.074497
  C      -3.731044     -5.682691      9.436006
  C      -4.124753     -6.583255     10.532103
  O      -4.116621     -6.230245     11.719413
  C      -4.549889     -8.010884     10.207107
  O      -4.432837     -8.642575      9.190320
  F      -5.107037     -8.602845     11.302701
  C      -3.289499     -4.383015      9.801713
  C      -2.936924     -3.482505      8.828646
  C      -3.039391     -3.794259      7.443558
  C      -2.526937     -2.842600      6.522999
  O      -2.626147     -2.883935      5.255780
  H      -0.231929     -2.810316      1.426863
  H      -0.982910      1.404412      1.144644
  H      -3.217667      1.071544      2.178967
  H      -4.939144     -0.200995      2.831248
  H      -6.950614     -5.685487      5.447735
  H     -10.764432     -3.771421      4.774214
  H      -9.848954     -2.768145      2.659720
  H      -6.289552     -3.108808      1.502899
  H      -4.141624     -7.019624      7.822905
  H      -3.234668     -4.130659     10.860171
  H      -2.572858     -2.489922      9.103452
  H      -1.957096     -1.996805      6.944149
  N      -5.234479     -3.445006      5.554449
  H      -5.879868     -3.521759      6.347128
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247294656639
  N      -2.567864     -3.464371      2.702475
  C      -1.631848     -4.532923      2.342904
  C      -2.011609     -5.839542      3.006491
  N      -3.472639     -5.931521      3.154221
  C      -4.189906     -5.924829      1.863006
  C      -5.660294     -5.671463      2.144954
  N      -5.768606     -4.788438      3.308874
  Mo     -4.196941     -4.029401      4.310786
  N      -3.599384     -5.430733      5.714267
  C      -3.422157     -6.849191      5.402830
  C      -3.853410     -7.094981      3.975234
  H      -4.040524     -7.487288      6.051061
  H      -2.374209     -7.145508      5.583769
  H      -4.944182     -7.191586      3.936721
  H      -3.409101     -8.018811      3.567687
  H      -6.140710     -5.237569      1.252913
  H      -6.209420     -6.607571      2.357621
  H      -3.779971     -5.109866      1.256474
  H      -4.037506     -6.878145      1.328990
  H      -0.601392     -4.302456      2.661383
  H      -1.594732     -4.647442      1.243380
  H      -1.580736     -5.883113      4.014609
  H      -1.625892     -6.701643      2.434072
  C      -2.157697     -2.237711      2.298241
  C      -0.899196     -2.012463      1.659388
  C      -0.470114     -0.749328      1.263380
  C       0.880622     -0.659394      0.667615
  O       1.648440     -1.601741      0.513496
  C       1.350050      0.702194      0.138439
  O       0.807699      1.383729     -0.677370
  F       2.577940      1.026136      0.632746
  C      -1.276346      0.399041      1.457563
  C      -2.516592      0.218660      2.024554
  C      -2.979049     -1.054016      2.438702
  C      -4.320094     -1.116855      2.891235
  O      -4.904780     -2.128941      3.346418
  C      -7.109654     -4.489028      3.663084
  C      -7.615733     -5.048582      4.839619
  C      -8.930699     -4.791081      5.252740
  C      -9.485230     -5.338496      6.507647
  O     -10.683309     -5.369394      6.773276
  C      -8.486272     -5.802551      7.577528
  O      -7.368927     -5.407241      7.762524
  F      -9.049071     -6.707380      8.417419
  C      -9.769216     -3.994514      4.442061
  C      -9.271890     -3.434435      3.280380
  C      -7.937864     -3.651609      2.879158
  C      -7.411001     -2.937686      1.698643
  O      -8.087985     -2.216711      0.976039
  C      -3.497126     -5.090172      7.055242
  C      -3.753456     -6.015127      8.079048
  C      -3.678849     -5.672742      9.439170
  C      -4.026917     -6.586955     10.540090
  O      -4.010381     -6.235924     11.727501
  C      -4.416640     -8.026112     10.219502
  O      -4.294759     -8.653466      9.200853
  F      -4.944917     -8.632782     11.321298
  C      -3.276169     -4.359817      9.801525
  C      -2.961419     -3.450295      8.824194
  C      -3.069590     -3.765508      7.440199
  C      -2.573427     -2.806683      6.518969
  O      -2.664058     -2.854713      5.251448
  H      -0.211262     -2.829659      1.461276
  H      -0.943411      1.386278      1.143097
  H      -3.188768      1.069443      2.157770
  H      -4.921099     -0.191325      2.804999
  H      -6.959589     -5.688321      5.426844
  H     -10.794864     -3.814759      4.764839
  H      -9.889159     -2.783045      2.659569
  H      -6.323625     -3.070409      1.506419
  H      -4.063062     -7.024600      7.834293
  H      -3.216851     -4.106415     10.859465
  H      -2.620229     -2.448257      9.093905
  H      -2.019313     -1.950387      6.939824
  N      -5.268206     -3.428062      5.542488
  H      -5.908932     -3.488829      6.339805
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247283864197
  N      -2.568542     -3.462709      2.700508
  C      -1.632655     -4.529048      2.334916
  C      -2.002623     -5.834764      3.004626
  N      -3.462429     -5.935484      3.158602
  C      -4.185736     -5.932753      1.871283
  C      -5.654625     -5.681642      2.159229
  N      -5.759855     -4.794004      3.319677
  Mo     -4.187911     -4.035362      4.318818
  N      -3.588760     -5.435572      5.718443
  C      -3.390227     -6.851107      5.405808
  C      -3.830377     -7.101786      3.981837
  H      -3.989799     -7.501366      6.059509
  H      -2.335460     -7.130064      5.574882
  H      -4.920651     -7.206811      3.949925
  H      -3.380842     -8.021927      3.571688
  H      -6.139676     -5.252323      1.267438
  H      -6.199928     -6.618335      2.378742
  H      -3.780043     -5.119708      1.259410
  H      -4.036446     -6.887357      1.338460
  H      -0.600415     -4.294488      2.644611
  H      -1.604280     -4.646663      1.235463
  H      -1.567879     -5.872542      4.011287
  H      -1.613749     -6.696589      2.433772
  C      -2.162852     -2.235813      2.293594
  C      -0.910594     -2.009068      1.642530
  C      -0.486579     -0.745116      1.244218
  C       0.857662     -0.653590      0.634046
  O       1.619736     -1.596734      0.458594
  C       1.325914      0.711913      0.114072
  O       0.786121      1.397213     -0.699952
  F       2.551591      1.034154      0.615919
  C      -1.290976      0.402998      1.447548
  C      -2.525656      0.220955      2.026240
  C      -2.983004     -1.052486      2.443242
  C      -4.319207     -1.117255      2.909625
  O      -4.899158     -2.129825      3.369259
  C      -7.100377     -4.487447      3.669147
  C      -7.616340     -5.050328      4.840253
  C      -8.930401     -4.782751      5.250483
  C      -9.496354     -5.337694      6.496313
  O     -10.695944     -5.357353      6.756582
  C      -8.508123     -5.828954      7.563930
  O      -7.384695     -5.455688      7.755928
  F      -9.089246     -6.733002      8.392950
  C      -9.757332     -3.970800      4.442710
  C      -9.250511     -3.409083      3.286428
  C      -7.917963     -3.638823      2.887028
  C      -7.381683     -2.928908      1.708252
  O      -8.048902     -2.196916      0.987757
  C      -3.492654     -5.093361      7.061288
  C      -3.776457     -6.011563      8.083390
  C      -3.700347     -5.671320      9.444030
  C      -4.067806     -6.579607     10.543506
  O      -4.059796     -6.225670     11.730190
  C      -4.458032     -8.018447     10.222610
  O      -4.311393     -8.654028      9.212248
  F      -5.013193     -8.616066     11.315524
  C      -3.274589     -4.365710      9.806694
  C      -2.942410     -3.460923      8.830637
  C      -3.051098     -3.773854      7.446366
  C      -2.551340     -2.816638      6.524349
  O      -2.652761     -2.862228      5.258103
  H      -0.223761     -2.825096      1.435935
  H      -0.961635      1.390663      1.130491
  H      -3.197178      1.071063      2.166906
  H      -4.920257     -0.191045      2.830395
  H      -6.968012     -5.698814      5.426511
  H     -10.782114     -3.781899      4.762962
  H      -9.859289     -2.747329      2.668183
  H      -6.296409     -3.076871      1.514689
  H      -4.110323     -7.012308      7.836022
  H      -3.212878     -4.112737     10.864594
  H      -2.587649     -2.464192      9.102609
  H      -1.989674     -1.964035      6.942531
  N      -5.257480     -3.437730      5.554472
  H      -5.908765     -3.513885      6.342015
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247295883899
  N      -2.568658     -3.463348      2.699389
  C      -1.632504     -4.531047      2.337715
  C      -2.008245     -5.837621      3.003363
  N      -3.468696     -5.933105      3.154514
  C      -4.189250     -5.927941      1.865532
  C      -5.658652     -5.674944      2.151276
  N      -5.764734     -4.789740      3.313756
  Mo     -4.191642     -4.031242      4.312321
  N      -3.594760     -5.431807      5.714549
  C      -3.407853     -6.849105      5.402845
  C      -3.844060     -7.097367      3.977166
  H      -4.016926     -7.492999      6.054076
  H      -2.356522     -7.137218      5.577453
  H      -4.934723     -7.196973      3.942211
  H      -3.398284     -8.020056      3.568643
  H      -6.141672     -5.243151      1.259613
  H      -6.205900     -6.611268      2.367636
  H      -3.780984     -5.114334      1.256094
  H      -4.039481     -6.882076      1.332091
  H      -0.601546     -4.298747      2.653254
  H      -1.598324     -4.646644      1.238217
  H      -1.575156     -5.879539      4.010575
  H      -1.621751     -6.699351      2.430814
  C      -2.159627     -2.236348      2.294905
  C      -0.902673     -2.010251      1.653203
  C      -0.475096     -0.746623      1.257154
  C       0.874408     -0.655995      0.658507
  O       1.640738     -1.598592      0.498886
  C       1.343308      0.706761      0.131707
  O       0.799931      1.391422     -0.680673
  F       2.572915      1.027477      0.624256
  C      -1.281141      0.401471      1.453799
  C      -2.520015      0.220129      2.023637
  C      -2.980794     -1.052909      2.438211
  C      -4.320420     -1.116777      2.895122
  O      -4.903092     -2.128835      3.352528
  C      -7.105458     -4.489053      3.667691
  C      -7.614209     -5.051050      4.842345
  C      -8.928964     -4.791133      5.255260
  C      -9.487717     -5.343427      6.505872
  O     -10.686558     -5.371387      6.768595
  C      -8.493422     -5.819005      7.575032
  O      -7.373099     -5.434134      7.762950
  F      -9.064931     -6.722711      8.410799
  C      -9.764033     -3.988586      4.446666
  C      -9.264273     -3.427001      3.287101
  C      -7.931025     -3.647952      2.885388
  C      -7.402296     -2.935289      1.704890
  O      -8.076896     -2.210991      0.983437
  C      -3.495383     -5.090034      7.056442
  C      -3.767544     -6.010925      8.079646
  C      -3.690880     -5.669689      9.439900
  C      -4.049915     -6.580377     10.540170
  O      -4.036584     -6.228150     11.727235
  C      -4.442299     -8.018663     10.219182
  O      -4.308219     -8.650245      9.204636
  F      -4.986583     -8.619623     11.315955
  C      -3.273966     -4.361180      9.802154
  C      -2.949223     -3.454646      8.825268
  C      -3.058608     -3.768642      7.441210
  C      -2.559428     -2.811400      6.519292
  O      -2.656349     -2.858524      5.252655
  H      -0.214626     -2.826790      1.452840
  H      -0.949290      1.388983      1.139054
  H      -3.192160      1.070585      2.159106
  H      -4.921443     -0.191049      2.810325
  H      -6.960288     -5.694098      5.428392
  H     -10.789355     -3.806234      4.768974
  H      -9.879328     -2.771853      2.668038
  H      -6.315720     -3.072877      1.511326
  H      -4.092343     -7.015160      7.833605
  H      -3.212561     -4.107904     10.860002
  H      -2.599367     -2.455869      9.096039
  H      -1.999780     -1.957886      6.938382
  N      -5.261099     -3.428943      5.545368
  H      -5.907979     -3.494831      6.337305
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247299233387
  N      -2.568665     -3.463095      2.699077
  C      -1.633397     -4.531428      2.337058
  C      -2.009121     -5.837307      3.003937
  N      -3.469586     -5.932439      3.155451
  C      -4.190258     -5.927909      1.866553
  C      -5.659518     -5.674342      2.152227
  N      -5.765118     -4.788415      3.314118
  Mo     -4.192320     -4.029545      4.312551
  N      -3.595258     -5.429653      5.715153
  C      -3.407785     -6.846926      5.404206
  C      -3.845062     -7.096030      3.979027
  H      -4.015763     -7.490770      6.056458
  H      -2.356110     -7.134322      5.577912
  H      -4.935806     -7.195015      3.944863
  H      -3.400065     -8.019227      3.570794
  H      -6.142544     -5.242844      1.260410
  H      -6.207010     -6.610384      2.369255
  H      -3.781832     -5.114816      1.256555
  H      -4.040832     -6.882404      1.333651
  H      -0.602057     -4.299374      2.651484
  H      -1.600297     -4.647792      1.237609
  H      -1.575790     -5.878347      4.011063
  H      -1.622856     -6.699594      2.432072
  C      -2.158937     -2.236445      2.294423
  C      -0.902297     -2.011161      1.651825
  C      -0.474100     -0.747721      1.255841
  C       0.875005     -0.657980      0.656178
  O       1.640206     -1.601258      0.495035
  C       1.345291      0.704808      0.130686
  O       0.802601      1.390991     -0.680863
  F       2.575374      1.023582      0.623402
  C      -1.279153      0.400957      1.453357
  C      -2.517857      0.220351      2.023766
  C      -2.979273     -1.052479      2.438310
  C      -4.318709     -1.115696      2.895639
  O      -4.901892     -2.127492      3.353148
  C      -7.105891     -4.487998      3.668336
  C      -7.614980     -5.052829      4.841486
  C      -8.929932     -4.794054      5.254542
  C      -9.490098     -5.350869      6.502552
  O     -10.688988     -5.375485      6.765551
  C      -8.497813     -5.837400      7.568622
  O      -7.375973     -5.458429      7.759252
  F      -9.073108     -6.744625      8.398051
  C      -9.764317     -3.988595      4.448071
  C      -9.264096     -3.424012      3.290167
  C      -7.930968     -3.644729      2.887903
  C      -7.402021     -2.930561      1.708400
  O      -8.075872     -2.203266      0.989277
  C      -3.495747     -5.087423      7.056823
  C      -3.768607     -6.007791      8.080234
  C      -3.690362     -5.666489      9.440373
  C      -4.049632     -6.576719     10.540894
  O      -4.037082     -6.224053     11.727807
  C      -4.441181     -8.015288     10.220170
  O      -4.303251     -8.647986      9.206882
  F      -4.989468     -8.614917     11.315684
  C      -3.271741     -4.358383      9.802106
  C      -2.946725     -3.452302      8.824847
  C      -3.057356     -3.766424      7.440922
  C      -2.558140     -2.809742      6.518312
  O      -2.656275     -2.857043      5.251743
  H      -0.215005     -2.828130      1.450558
  H      -0.946768      1.388281      1.138639
  H      -3.189385      1.071216      2.159729
  H      -4.919258     -0.189668      2.811032
  H      -6.961181     -5.697145      5.426279
  H     -10.789693     -3.806884      4.770560
  H      -9.878857     -2.767103      2.672673
  H      -6.316061     -3.070393      1.513151
  H      -4.095150     -7.011632      7.834341
  H      -3.209221     -4.104998     10.859873
  H      -2.595716     -2.453832      9.095266
  H      -1.997522     -1.956532      6.936722
  N      -5.261942     -3.427244      5.545525
  H      -5.908910     -3.493438      6.337290
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247240945658
  N      -2.567376     -3.458352      2.691372
  C      -1.645920     -4.536709      2.324370
  C      -2.022144     -5.832393      3.008791
  N      -3.482728     -5.921134      3.167068
  C      -4.206629     -5.925799      1.880351
  C      -5.673415     -5.662976      2.167564
  N      -5.769675     -4.766587      3.321172
  Mo     -4.198888     -4.002386      4.312777
  N      -3.601573     -5.395212      5.721673
  C      -3.405282     -6.812302      5.422056
  C      -3.859986     -7.074137      4.005050
  H      -3.995321     -7.455937      6.089958
  H      -2.348208     -7.088331      5.580812
  H      -4.951939     -7.162799      3.983572
  H      -3.427795     -8.005376      3.601245
  H      -6.157811     -5.235155      1.274447
  H      -6.224506     -6.594599      2.394994
  H      -3.796065     -5.120914      1.261237
  H      -4.063817     -6.885823      1.355482
  H      -0.608988     -4.309383      2.622786
  H      -1.628577     -4.663758      1.225768
  H      -1.584274     -5.861578      4.014118
  H      -1.640624     -6.702801      2.446101
  C      -2.146120     -2.236957      2.284508
  C      -0.893054     -2.024221      1.631069
  C      -0.454441     -0.763915      1.236181
  C       0.890251     -0.688140      0.624929
  O       1.639426     -1.641495      0.446589
  C       1.380988      0.673339      0.114548
  O       0.845937      1.382642     -0.681998
  F       2.621373      0.960723      0.602188
  C      -1.244934      0.393521      1.444295
  C      -2.482086      0.224322      2.021116
  C      -2.953928     -1.044990      2.435140
  C      -4.291194     -1.098104      2.896986
  O      -4.881933     -2.105459      3.356887
  C      -7.110103     -4.472224      3.684445
  C      -7.618526     -5.084213      4.834052
  C      -8.935200     -4.847689      5.254788
  C      -9.510771     -5.478867      6.460360
  O     -10.707559     -5.458370      6.735584
  C      -8.547972     -6.130987      7.463069
  O      -7.404614     -5.845944      7.683779
  F      -9.178574     -7.085760      8.194805
  C      -9.764027     -3.997956      4.487776
  C      -9.262666     -3.383936      3.355719
  C      -7.932660     -3.596988      2.938403
  C      -7.407400     -2.857125      1.772978
  O      -8.073755     -2.084770      1.095213
  C      -3.502198     -5.044895      7.060261
  C      -3.793341     -5.954771      8.086763
  C      -3.694492     -5.612125      9.444887
  C      -4.066272     -6.513224     10.547886
  O      -4.068216     -6.154103     11.732427
  C      -4.450316     -7.954192     10.229185
  O      -4.251456     -8.604344      9.238026
  F      -5.067279     -8.531198     11.300025
  C      -3.245593     -4.312164      9.799280
  C      -2.910513     -3.414793      8.816731
  C      -3.037336     -3.731088      7.434768
  C      -2.534415     -2.784320      6.502273
  O      -2.650552     -2.834447      5.237219
  H      -0.216699     -2.847615      1.418483
  H      -0.903854      1.377836      1.130241
  H      -3.144355      1.081499      2.162897
  H      -4.884713     -0.167817      2.813084
  H      -6.962834     -5.747751      5.394761
  H     -10.789426     -3.829482      4.817126
  H      -9.877034     -2.700625      2.767075
  H      -6.332680     -3.028286      1.545328
  H      -4.151133     -6.950187      7.843025
  H      -3.168570     -4.056845     10.855749
  H      -2.539715     -2.422127      9.082229
  H      -1.957487     -1.937093      6.910539
  N      -5.269898     -3.396896      5.544224
  H      -5.919624     -3.467373      6.332214
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247302643011
  N      -2.568903     -3.461671      2.694055
  C      -1.638190     -4.532633      2.328023
  C      -2.011688     -5.835841      3.000628
  N      -3.471862     -5.930271      3.157070
  C      -4.195991     -5.929586      1.870084
  C      -5.664220     -5.674155      2.158787
  N      -5.765050     -4.783396      3.317020
  Mo     -4.191210     -4.022796      4.311063
  N      -3.595694     -5.420264      5.715854
  C      -3.400622     -6.836810      5.407843
  C      -3.845366     -7.090808      3.986217
  H      -3.998562     -7.483561      6.066059
  H      -2.345681     -7.116414      5.574438
  H      -4.936524     -7.187330      3.958449
  H      -3.404474     -8.016317      3.578774
  H      -6.150187     -5.245258      1.267210
  H      -6.211663     -6.609079      2.381124
  H      -3.788831     -5.118482      1.256608
  H      -4.048301     -6.885676      1.339573
  H      -0.604516     -4.301987      2.635404
  H      -1.612292     -4.651549      1.228659
  H      -1.574961     -5.872887      4.006355
  H      -1.627181     -6.700196      2.430730
  C      -2.155814     -2.235896      2.289949
  C      -0.900331     -2.013620      1.644373
  C      -0.468962     -0.750600      1.250191
  C       0.878926     -0.664309      0.647410
  O       1.639600     -1.610394      0.480648
  C       1.355581      0.698685      0.128142
  O       0.815433      1.392679     -0.678449
  F       2.588512      1.007799      0.620335
  C      -1.269798      0.400357      1.451949
  C      -2.508337      0.222414      2.023479
  C      -2.972728     -1.049825      2.436432
  C      -4.312032     -1.111085      2.893814
  O      -4.896486     -2.122335      3.351275
  C      -7.105507     -4.484920      3.675664
  C      -7.614303     -5.063697      4.842106
  C      -8.929398     -4.809804      5.258300
  C      -9.495152     -5.388107      6.494159
  O     -10.693395     -5.392341      6.762196
  C      -8.512680     -5.933280      7.540463
  O      -7.382650     -5.586707      7.743166
  F      -9.107448     -6.858497      8.336113
  C      -9.761307     -3.989280      4.464289
  C      -9.260757     -3.410165      3.313744
  C      -7.929239     -3.630665      2.906100
  C      -7.401216     -2.910150      1.729962
  O      -8.071827     -2.166392      1.024820
  C      -3.498695     -5.075056      7.057030
  C      -3.782804     -5.990066      8.081584
  C      -3.698330     -5.647675      9.441050
  C      -4.065360     -6.553223     10.542585
  O      -4.058405     -6.197513     11.728517
  C      -4.456695     -7.992167     10.223399
  O      -4.299238     -8.631625      9.217456
  F      -5.028889     -8.582830     11.311689
  C      -3.266072     -4.343291      9.800041
  C      -2.933914     -3.441645      8.820869
  C      -3.048757     -3.757254      7.437645
  C      -2.544883     -2.805831      6.511596
  O      -2.648174     -2.853702      5.245313
  H      -0.216277     -2.832212      1.438562
  H      -0.934784      1.387146      1.138590
  H      -3.177422      1.074867      2.161556
  H      -4.911532     -0.184498      2.808884
  H      -6.960195     -5.714468      5.419361
  H     -10.786175     -3.810075      4.789726
  H      -9.874806     -2.744219      2.705272
  H      -6.319513     -3.063740      1.522575
  H      -4.123613     -6.989766      7.836546
  H      -3.199356     -4.088749     10.857315
  H      -2.574190     -2.445774      9.089459
  H      -1.976748     -1.956158      6.927117
  N      -5.259405     -3.416861      5.543993
  H      -5.907568     -3.482948      6.334492
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247305086486
  N      -2.568594     -3.461218      2.693909
  C      -1.637952     -4.532088      2.327538
  C      -2.010998     -5.835296      3.000479
  N      -3.470959     -5.930143      3.157765
  C      -4.195974     -5.930113      1.871407
  C      -5.664069     -5.674772      2.161183
  N      -5.764458     -4.783251      3.318889
  Mo     -4.190206     -4.022340      4.311652
  N      -3.594249     -5.419592      5.716396
  C      -3.397707     -6.835910      5.408589
  C      -3.843315     -7.090695      3.987350
  H      -3.994157     -7.483120      6.067841
  H      -2.342211     -7.114154      5.574221
  H      -4.934430     -7.188048      3.960004
  H      -3.401887     -8.015993      3.579968
  H      -6.150301     -5.246174      1.269572
  H      -6.211409     -6.609531      2.384269
  H      -3.789348     -5.119348      1.257119
  H      -4.048721     -6.886443      1.341196
  H      -0.604100     -4.301497      2.634408
  H      -1.612703     -4.651066      1.228176
  H      -1.573792     -5.872210      4.006020
  H      -1.626444     -6.699577      2.430489
  C      -2.155738     -2.235471      2.289401
  C      -0.900524     -2.013106      1.643352
  C      -0.469486     -0.750186      1.248488
  C       0.878258     -0.664118      0.645252
  O       1.639054     -1.610225      0.479307
  C       1.354024      0.698503      0.124026
  O       0.811689      1.393001     -0.680644
  F       2.588979      1.006441      0.611871
  C      -1.270387      0.400765      1.450110
  C      -2.508600      0.222757      2.022368
  C      -2.972646     -1.049402      2.435905
  C      -4.311736     -1.110661      2.893921
  O      -4.895841     -2.121876      3.351857
  C      -7.104843     -4.484131      3.677385
  C      -7.614659     -5.063688      4.843116
  C      -8.930053     -4.809757      5.258527
  C      -9.497925     -5.389774      6.492597
  O     -10.696479     -5.392273      6.759302
  C      -8.517896     -5.939710      7.538571
  O      -7.386911     -5.597441      7.742941
  F      -9.116621     -6.864137      8.332372
  C      -9.760802     -3.987702      4.464785
  C      -9.259184     -3.407834      3.315183
  C      -7.927666     -3.629051      2.907936
  C      -7.398898     -2.908791      1.731949
  O      -8.068590     -2.163639      1.027442
  C      -3.497274     -5.074603      7.057652
  C      -3.782648     -5.989928      8.081588
  C      -3.698828     -5.647964      9.441234
  C      -4.068245     -6.553245     10.542183
  O      -4.062605     -6.197684     11.728143
  C      -4.459910     -7.991986     10.222305
  O      -4.297846     -8.632403      9.217724
  F      -5.037803     -8.581182     11.308236
  C      -3.265581     -4.344054      9.800810
  C      -2.932248     -3.442243      8.822154
  C      -3.046851     -3.757205      7.438814
  C      -2.543194     -2.805642      6.512832
  O      -2.647252     -2.853396      5.246758
  H      -0.216204     -2.831511      1.437683
  H      -0.935715      1.387515      1.136242
  H      -3.177726      1.075176      2.160514
  H      -4.911307     -0.184099      2.809030
  H      -6.961150     -5.715052      5.420392
  H     -10.785828     -3.808306      4.789605
  H      -9.872520     -2.741021      2.706937
  H      -6.317485     -3.064012      1.524122
  H      -4.123989     -6.989262      7.835574
  H      -3.199176     -4.089901     10.858192
  H      -2.572054     -2.446694      9.091327
  H      -1.974655     -1.956085      6.928062
  N      -5.258182     -3.416323      5.544634
  H      -5.907334     -3.481241      6.334366
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247309295186
  N      -2.567645     -3.460618      2.694045
  C      -1.637067     -4.531225      2.327055
  C      -2.009803     -5.834581      2.999914
  N      -3.469484     -5.929797      3.158181
  C      -4.195813     -5.930049      1.872647
  C      -5.663749     -5.675213      2.163973
  N      -5.763591     -4.783106      3.321263
  Mo     -4.188825     -4.021724      4.312549
  N      -3.592275     -5.419421      5.717092
  C      -3.394384     -6.835556      5.408754
  C      -3.840533     -7.090664      3.987797
  H      -3.989714     -7.483335      6.068524
  H      -2.338459     -7.112674      5.573749
  H      -4.931575     -7.189123      3.960781
  H      -3.398338     -8.015504      3.580170
  H      -6.150525     -5.246748      1.272549
  H      -6.210847     -6.609904      2.387687
  H      -3.790179     -5.119220      1.257750
  H      -4.048873     -6.886369      1.342324
  H      -0.602981     -4.300951      2.633455
  H      -1.612535     -4.649803      1.227633
  H      -1.572022     -5.871642      4.005219
  H      -1.625268     -6.698673      2.429589
  C      -2.155358     -2.234819      2.288973
  C      -0.900389     -2.012230      1.642548
  C      -0.469859     -0.749469      1.246573
  C       0.877818     -0.663691      0.642965
  O       1.639330     -1.609660      0.479650
  C       1.351554      0.697929      0.117103
  O       0.804851      1.392122     -0.684908
  F       2.589786      1.005171      0.596763
  C      -1.271128      0.401329      1.447726
  C      -2.508924      0.223203      2.020860
  C      -2.972441     -1.048879      2.435277
  C      -4.311284     -1.110315      2.893814
  O      -4.894781     -2.121691      3.352228
  C      -7.103786     -4.483106      3.679914
  C      -7.614599     -5.063649      4.844744
  C      -8.930360     -4.809726      5.259331
  C      -9.501252     -5.392137      6.490914
  O     -10.700286     -5.392075      6.755662
  C      -8.524716     -5.948510      7.536559
  O      -7.392468     -5.612072      7.743391
  F      -9.129083     -6.871616      8.327876
  C      -9.759734     -3.985747      4.466007
  C      -9.256920     -3.404720      3.317589
  C      -7.925466     -3.626853      2.910661
  C      -7.395915     -2.907021      1.734790
  O      -8.064312     -2.159334      1.031734
  C      -3.494814     -5.074909      7.058564
  C      -3.780738     -5.990605      8.082222
  C      -3.699003     -5.648430      9.441914
  C      -4.072269     -6.553035     10.542102
  O      -4.068530     -6.197721     11.728079
  C      -4.465396     -7.991267     10.221141
  O      -4.298442     -8.632559      9.217969
  F      -5.050366     -8.578592     11.304134
  C      -3.265827     -4.344682      9.802114
  C      -2.931340     -3.442790      8.823953
  C      -3.045036     -3.757518      7.440507
  C      -2.541634     -2.805815      6.514769
  O      -2.645757     -2.853470      5.248842
  H      -0.215586     -2.830390      1.437535
  H      -0.936997      1.388037      1.133166
  H      -3.178197      1.075513      2.158963
  H      -4.911303     -0.184039      2.808951
  H      -6.961735     -5.715677      5.421958
  H     -10.784951     -3.806310      4.790170
  H      -9.869398     -2.736744      2.709754
  H      -6.315187     -3.065120      1.525522
  H      -4.120865     -6.990024      7.835426
  H      -3.200683     -4.090678     10.859600
  H      -2.571182     -2.447344      9.093549
  H      -1.973028     -1.956242      6.929920
  N      -5.256248     -3.415826      5.545724
  H      -5.906361     -3.476731      6.334884
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247313626552
  N      -2.566201     -3.460017      2.694004
  C      -1.636412     -4.531184      2.326788
  C      -2.010195     -5.834298      2.999472
  N      -3.469813     -5.928369      3.158031
  C      -4.196736     -5.928292      1.872817
  C      -5.664561     -5.673267      2.164888
  N      -5.763735     -4.781198      3.322248
  Mo     -4.188542     -4.019278      4.312141
  N      -3.592109     -5.417526      5.717256
  C      -3.395217     -6.833973      5.408747
  C      -3.841395     -7.088919      3.987841
  H      -3.991203     -7.481299      6.068384
  H      -2.339547     -7.111813      5.574064
  H      -4.932484     -7.186984      3.960938
  H      -3.399644     -8.014011      3.580299
  H      -6.151648     -5.244327      1.273825
  H      -6.211920     -6.607793      2.388565
  H      -3.791362     -5.117348      1.257851
  H      -4.050099     -6.884548      1.342293
  H      -0.602051     -4.302012      2.633088
  H      -1.612174     -4.649369      1.227306
  H      -1.572284     -5.871695      4.004716
  H      -1.626359     -6.698677      2.429086
  C      -2.153530     -2.234414      2.288409
  C      -0.898220     -2.012487      1.642462
  C      -0.467050     -0.750157      1.245675
  C       0.881078     -0.665532      0.642807
  O       1.642950     -1.611861      0.483080
  C       1.354186      0.694623      0.112555
  O       0.804154      1.388740     -0.687336
  F       2.595462      1.000598      0.584796
  C      -1.268238      0.400913      1.445759
  C      -2.506228      0.223534      2.018625
  C      -2.970352     -1.048193      2.433649
  C      -4.309372     -1.109123      2.891346
  O      -4.893117     -2.120408      3.349924
  C      -7.103788     -4.482054      3.682576
  C      -7.613948     -5.065831      4.845968
  C      -8.929921     -4.813713      5.261334
  C      -9.502383     -5.401115      6.489885
  O     -10.701453     -5.397730      6.754823
  C      -8.528407     -5.968762      7.531681
  O      -7.394631     -5.639156      7.741053
  F      -9.137408     -6.894474      8.316578
  C      -9.759245     -3.987052      4.470643
  C      -9.256802     -3.402538      3.323836
  C      -7.925632     -3.623927      2.915565
  C      -7.396890     -2.902472      1.740420
  O      -8.064892     -2.150804      1.041175
  C      -3.494397     -5.073002      7.058620
  C      -3.779626     -5.988650      8.082744
  C      -3.699305     -5.645723      9.442217
  C      -4.074222     -6.549946     10.542208
  O      -4.072302     -6.194505     11.728040
  C      -4.466653     -7.988550     10.221079
  O      -4.293944     -8.631128      9.219778
  F      -5.057618     -8.574198     11.301643
  C      -3.267398     -4.341600      9.802470
  C      -2.932900     -3.439876      8.824200
  C      -3.045823     -3.755212      7.440808
  C      -2.542180     -2.803694      6.515160
  O      -2.645306     -2.851639      5.249225
  H      -0.213499     -2.830978      1.438602
  H      -0.933743      1.387364      1.130838
  H      -3.175252      1.076149      2.156022
  H      -4.909596     -0.183077      2.805777
  H      -6.960612     -5.718813      5.421517
  H     -10.784489     -3.808984      4.795446
  H      -9.869502     -2.732921      2.718041
  H      -6.317311     -3.063431      1.527593
  H      -4.117841     -6.988613      7.836128
  H      -3.203293     -4.087316     10.859950
  H      -2.573203     -2.444189      9.093486
  H      -1.973797     -1.954023      6.930487
  N      -5.255654     -3.412783      5.544906
  H      -5.906248     -3.467503      6.333959
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247317470699
  N      -2.564814     -3.459541      2.693687
  C      -1.635776     -4.531500      2.326863
  C      -2.011524     -5.834481      2.998707
  N      -3.471210     -5.926601      3.156903
  C      -4.198169     -5.925597      1.871690
  C      -5.665923     -5.669912      2.164067
  N      -5.764447     -4.778581      3.322063
  Mo     -4.188620     -4.016356      4.310434
  N      -3.593111     -5.415161      5.716615
  C      -3.398872     -6.832215      5.408049
  C      -3.844388     -7.086579      3.986813
  H      -3.996947     -7.478604      6.066744
  H      -2.343976     -7.112138      5.574580
  H      -4.935545     -7.183703      3.959498
  H      -3.403370     -8.012204      3.579686
  H      -6.153180     -5.240019      1.273537
  H      -6.213782     -6.604298      2.387073
  H      -3.792433     -5.114520      1.257089
  H      -4.052012     -6.881713      1.340779
  H      -0.601353     -4.303733      2.634005
  H      -1.610843     -4.649008      1.227313
  H      -1.573958     -5.872804      4.004088
  H      -1.628659     -6.699166      2.428121
  C      -2.151224     -2.234177      2.287795
  C      -0.894882     -2.013254      1.643622
  C      -0.462370     -0.751486      1.246317
  C       0.886952     -0.668345      0.645845
  O       1.649300     -1.615186      0.491127
  C       1.360206      0.690070      0.111316
  O       0.807435      1.384313     -0.686687
  F       2.604403      0.994357      0.576583
  C      -1.263571      0.399962      1.444330
  C      -2.502385      0.223654      2.015637
  C      -2.967781     -1.047571      2.430995
  C      -4.307438     -1.107730      2.886622
  O      -4.891894     -2.118785      3.345082
  C      -7.104366     -4.481607      3.685114
  C      -7.612557     -5.069031      4.847427
  C      -8.928492     -4.819406      5.264808
  C      -9.500652     -5.411733      6.491158
  O     -10.699412     -5.406019      6.757833
  C      -8.527395     -5.989398      7.527959
  O      -7.392468     -5.664733      7.738784
  F      -9.138576     -6.919107      8.306593
  C      -9.758999     -3.990637      4.477500
  C      -9.258345     -3.402470      3.331786
  C      -7.927638     -3.622165      2.921048
  C      -7.401114     -2.898363      1.746480
  O      -8.069981     -2.143536      1.051370
  C      -3.495720     -5.070249      7.057732
  C      -3.779967     -5.985545      8.082697
  C      -3.700618     -5.641760      9.441847
  C      -4.075041     -6.546281     10.541855
  O      -4.074335     -6.190887     11.727585
  C      -4.464656     -7.985888     10.220840
  O      -4.285683     -8.629555      9.221397
  F      -5.060087     -8.570733     11.299302
  C      -3.270873     -4.336929      9.801964
  C      -2.937038     -3.435441      8.823298
  C      -3.048805     -3.751822      7.440017
  C      -2.544482     -2.800455      6.514610
  O      -2.645732     -2.848922      5.248624
  H      -0.210257     -2.832315      1.441855
  H      -0.928204      1.386071      1.129301
  H      -3.171126      1.076728      2.151512
  H      -4.907725     -0.181881      2.799675
  H      -6.957905     -5.722745      5.420592
  H     -10.784063     -3.814457      4.803877
  H      -9.872216     -2.731639      2.728535
  H      -6.322568     -3.060643      1.529600
  H      -4.116336     -6.986144      7.836828
  H      -3.207741     -4.082140     10.859373
  H      -2.578302     -2.439249      9.091972
  H      -1.976728     -1.950595      6.930458
  N      -5.255511     -3.408243      5.542070
  H      -5.907207     -3.453896      6.330614
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247322924111
  N      -2.563564     -3.458589      2.692694
  C      -1.636823     -4.532738      2.326485
  C      -2.015303     -5.834321      2.999251
  N      -3.475184     -5.923332      3.156957
  C      -4.201820     -5.921916      1.871629
  C      -5.669222     -5.663884      2.163732
  N      -5.766306     -4.772569      3.321732
  Mo     -4.190289     -4.009632      4.308411
  N      -3.596502     -5.408421      5.716637
  C      -3.404782     -6.826189      5.409408
  C      -3.850903     -7.081345      3.988460
  H      -4.003843     -7.471223      6.068447
  H      -2.350357     -7.107682      5.576074
  H      -4.942251     -7.176148      3.961585
  H      -3.412026     -8.008543      3.582576
  H      -6.156354     -5.233128      1.273523
  H      -6.218278     -6.597569      2.386823
  H      -3.794692     -5.111775      1.256705
  H      -4.057226     -6.878504      1.341104
  H      -0.601929     -4.306896      2.633388
  H      -1.612156     -4.650968      1.227006
  H      -1.578200     -5.872397      4.004836
  H      -1.633860     -6.700323      2.429695
  C      -2.147234     -2.234267      2.286210
  C      -0.889966     -2.016302      1.642938
  C      -0.454515     -0.755629      1.245190
  C       0.895578     -0.675854      0.646041
  O       1.656030     -1.624648      0.493270
  C       1.372384      0.680963      0.110769
  O       0.820064      1.377734     -0.685430
  F       2.618906      0.980596      0.572757
  C      -1.253824      0.397452      1.441824
  C      -2.493565      0.223986      2.011829
  C      -2.961886     -1.046131      2.427568
  C      -4.302126     -1.103938      2.881180
  O      -4.888697     -2.113949      3.339772
  C      -7.106118     -4.479289      3.688775
  C      -7.611800     -5.076157      4.847357
  C      -8.927792     -4.831981      5.268169
  C      -9.500341     -5.438085      6.487609
  O     -10.698233     -5.425689      6.758494
  C      -8.530359     -6.044365      7.510998
  O      -7.392396     -5.734033      7.726682
  F      -9.148388     -6.985404      8.270659
  C      -9.759407     -3.996264      4.489231
  C      -9.261042     -3.398761      3.347392
  C      -7.931220     -3.615320      2.931959
  C      -7.407940     -2.885875      1.759573
  O      -8.077546     -2.124009      1.072805
  C      -3.499209     -5.062021      7.057116
  C      -3.783970     -5.975711      8.083604
  C      -3.702141     -5.630948      9.442183
  C      -4.074869     -6.535310     10.542919
  O      -4.075827     -6.179325     11.728303
  C      -4.458863     -7.976806     10.222759
  O      -4.268526     -8.622745      9.227024
  F      -5.062165     -8.559924     11.297709
  C      -3.271482     -4.326110      9.800981
  C      -2.938033     -3.425854      8.821048
  C      -3.050774     -3.743711      7.438149
  C      -2.545106     -2.793708      6.511824
  O      -2.646324     -2.843177      5.245919
  H      -0.206940     -2.836951      1.442270
  H      -0.916207      1.382700      1.126582
  H      -3.160830      1.078425      2.146345
  H      -4.901252     -0.177550      2.792569
  H      -6.955353     -5.732844      5.414950
  H     -10.784217     -3.823733      4.818331
  H      -9.876513     -2.723956      2.750234
  H      -6.331429     -3.051489      1.535403
  H      -4.122148     -6.975996      7.839112
  H      -3.206977     -4.070481     10.858108
  H      -2.578175     -2.429690      9.088320
  H      -1.976132     -1.944372      6.927062
  N      -5.257147     -3.398870      5.538190
  H      -5.911163     -3.432969      6.325095
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247324268534
  N      -2.564057     -3.458444      2.692631
  C      -1.637289     -4.532841      2.327151
  C      -2.015887     -5.834187      3.000281
  N      -3.475787     -5.923150      3.157789
  C      -4.202285     -5.921600      1.872505
  C      -5.669498     -5.662935      2.164719
  N      -5.766221     -4.771384      3.322483
  Mo     -4.190062     -4.008640      4.309143
  N      -3.597457     -5.407676      5.717529
  C      -3.405059     -6.825261      5.410504
  C      -3.851594     -7.080847      3.989686
  H      -4.003266     -7.470718      6.069935
  H      -2.350337     -7.106098      5.576510
  H      -4.942964     -7.175492      3.963053
  H      -3.412892     -8.008264      3.584086
  H      -6.156884     -5.232446      1.274517
  H      -6.218508     -6.596544      2.388336
  H      -3.794703     -5.111760      1.257496
  H      -4.058381     -6.878291      1.341958
  H      -0.602526     -4.306743      2.634290
  H      -1.612266     -4.651631      1.227748
  H      -1.578935     -5.871991      4.005938
  H      -1.634320     -6.700339      2.431032
  C      -2.147369     -2.234395      2.285707
  C      -0.890061     -2.016990      1.642291
  C      -0.454612     -0.756563      1.243837
  C       0.895299     -0.676993      0.644347
  O       1.655246     -1.625955      0.490134
  C       1.372882      0.680135      0.110706
  O       0.823565      1.375530     -0.688722
  F       2.616653      0.981794      0.578893
  C      -1.253735      0.396754      1.439713
  C      -2.493497      0.223776      2.009849
  C      -2.961846     -1.046029      2.426425
  C      -4.301994     -1.103465      2.880449
  O      -4.888492     -2.113006      3.340077
  C      -7.106048     -4.477972      3.689310
  C      -7.612613     -5.076598      4.846749
  C      -8.928799     -4.832827      5.267249
  C      -9.502704     -5.442315      6.484316
  O     -10.700837     -5.429844      6.754166
  C      -8.534422     -6.054240      7.505975
  O      -7.395405     -5.748475      7.722518
  F      -9.155243     -6.996091      8.262373
  C      -9.759411     -3.994778      4.489725
  C      -9.260331     -3.395906      3.348981
  C      -7.930648     -3.612922      2.933314
  C      -7.406856     -2.882926      1.761515
  O      -8.076150     -2.120896      1.074627
  C      -3.499985     -5.060980      7.057851
  C      -3.785935     -5.974182      8.084445
  C      -3.702373     -5.629670      9.442996
  C      -4.073862     -6.534086     10.544130
  O      -4.074828     -6.177658     11.729381
  C      -4.455445     -7.976345     10.224661
  O      -4.265997     -8.621785      9.228445
  F      -5.055140     -8.560805     11.300899
  C      -3.270010     -4.325262      9.801405
  C      -2.935994     -3.425444      8.821255
  C      -3.049551     -3.743252      7.438413
  C      -2.542847     -2.793977      6.511751
  O      -2.644763     -2.843493      5.245888
  H      -0.207147     -2.837801      1.441915
  H      -0.916021      1.381721      1.123633
  H      -3.160732      1.078333      2.143801
  H      -4.900935     -0.177003      2.791202
  H      -6.956827     -5.734761      5.413412
  H     -10.784299     -3.822202      4.818575
  H      -9.875325     -2.719963      2.752614
  H      -6.330230     -3.048512      1.537782
  H      -4.126556     -6.973701      7.839969
  H      -3.204351     -4.069604     10.858455
  H      -2.574970     -2.429661      9.088398
  H      -1.972544     -1.945382      6.926638
  N      -5.256419     -3.396373      5.538287
  H      -5.913389     -3.426108      6.322835
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247157477101
  N      -2.553059     -3.450333      2.697908
  C      -1.639053     -4.538683      2.341697
  C      -2.036486     -5.830628      3.021970
  N      -3.496837     -5.898214      3.177903
  C      -4.222771     -5.894240      1.893389
  C      -5.687307     -5.616556      2.186770
  N      -5.772984     -4.726264      3.345660
  Mo     -4.191749     -3.959236      4.315764
  N      -3.607295     -5.358536      5.734961
  C      -3.437873     -6.780887      5.439127
  C      -3.888952     -7.042449      4.020154
  H      -4.044985     -7.411974      6.105554
  H      -2.387066     -7.075838      5.606583
  H      -4.981720     -7.122639      3.995056
  H      -3.463337     -7.980066      3.623721
  H      -6.171060     -5.176370      1.298850
  H      -6.247720     -6.543752      2.408433
  H      -3.804814     -5.092230      1.275001
  H      -4.091824     -6.854534      1.366022
  H      -0.601940     -4.324625      2.649480
  H      -1.613636     -4.663955      1.243037
  H      -1.601634     -5.867249      4.028650
  H      -1.664901     -6.705435      2.459299
  C      -2.123821     -2.235438      2.275035
  C      -0.864359     -2.039169      1.629590
  C      -0.416516     -0.789320      1.211458
  C       0.933708     -0.733694      0.610158
  O       1.682854     -1.694147      0.472643
  C       1.421618      0.607528      0.047149
  O       0.869015      1.299205     -0.753599
  F       2.679039      0.895567      0.485695
  C      -1.205134      0.374202      1.390210
  C      -2.445899      0.221836      1.963409
  C      -2.926948     -1.037488      2.398203
  C      -4.266961     -1.076730      2.850889
  O      -4.863022     -2.075733      3.323296
  C      -7.110762     -4.443209      3.730776
  C      -7.620707     -5.120853      4.842505
  C      -8.943784     -4.920353      5.265276
  C      -9.548212     -5.654373      6.396240
  O     -10.745473     -5.610582      6.669958
  C      -8.633214     -6.489630      7.301472
  O      -7.478663     -6.309450      7.567506
  F      -9.333561     -7.490066      7.898412
  C      -9.764762     -4.016314      4.552402
  C      -9.260422     -3.337026      3.460208
  C      -7.932723     -3.534027      3.027086
  C      -7.410768     -2.750668      1.890121
  O      -8.072772     -1.934961      1.259791
  C      -3.498809     -5.004831      7.069742
  C      -3.778617     -5.914430      8.101924
  C      -3.683915     -5.565562      9.457812
  C      -4.052473     -6.468226     10.561461
  O      -4.060977     -6.109461     11.745091
  C      -4.421306     -7.915695     10.244084
  O      -4.197321     -8.566577      9.259656
  F      -5.047095     -8.493843     11.308107
  C      -3.248944     -4.260574      9.810735
  C      -2.918790     -3.365055      8.825050
  C      -3.040742     -3.688203      7.444087
  C      -2.531816     -2.746217      6.511500
  O      -2.636604     -2.801810      5.246709
  H      -0.189258     -2.869319      1.442261
  H      -0.858132      1.351054      1.059270
  H      -3.104782      1.084753      2.084821
  H      -4.859066     -0.147342      2.749359
  H      -6.965748     -5.814389      5.366146
  H     -10.792975     -3.871427      4.884056
  H      -9.874005     -2.622081      2.909591
  H      -6.341851     -2.926872      1.639545
  H      -4.121411     -6.914501      7.860500
  H      -3.176303     -4.001690     10.866525
  H      -2.553538     -2.369090      9.085845
  H      -1.952852     -1.900620      6.920703
  N      -5.252783     -3.326405      5.534343
  H      -5.923716     -3.268433      6.303077
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247371135210
  N      -2.557528     -3.452705      2.696243
  C      -1.636640     -4.533807      2.335852
  C      -2.026454     -5.831258      3.009779
  N      -3.487021     -5.909152      3.163569
  C      -4.211162     -5.904258      1.877404
  C      -5.677558     -5.636279      2.167759
  N      -5.770833     -4.747102      3.327326
  Mo     -4.193279     -3.983978      4.309512
  N      -3.606756     -5.384968      5.722539
  C      -3.427609     -6.805059      5.419473
  C      -3.872658     -7.061463      3.998019
  H      -4.033666     -7.442962      6.079327
  H      -2.375993     -7.095370      5.589078
  H      -4.964551     -7.149499      3.969170
  H      -3.438932     -7.993105      3.596610
  H      -6.161382     -5.199549      1.278442
  H      -6.232805     -6.566966      2.388059
  H      -3.797189     -5.097612      1.262447
  H      -4.073083     -6.862152      1.347457
  H      -0.601350     -4.314217      2.645872
  H      -1.608993     -4.654359      1.236714
  H      -1.592525     -5.870216      4.016713
  H      -1.649173     -6.701070      2.443225
  C      -2.133915     -2.233073      2.282484
  C      -0.874715     -2.026381      1.639506
  C      -0.432261     -0.771140      1.232210
  C       0.918481     -0.703629      0.633175
  O       1.673121     -1.658420      0.487854
  C       1.403258      0.646229      0.088040
  O       0.854276      1.341572     -0.711844
  F       2.651408      0.942036      0.547917
  C      -1.226016      0.387464      1.419275
  C      -2.466939      0.224936      1.989633
  C      -2.942492     -1.039724      2.414288
  C      -4.282971     -1.087720      2.866641
  O      -4.875543     -2.092092      3.330987
  C      -7.110643     -4.464267      3.704476
  C      -7.612864     -5.093809      4.847517
  C      -8.931083     -4.869366      5.273669
  C      -9.512137     -5.527837      6.461556
  O     -10.708090     -5.495654      6.740688
  C      -8.560573     -6.234267      7.436365
  O      -7.408998     -5.988367      7.661310
  F      -9.209001     -7.208662      8.126356
  C      -9.762413     -4.007752      4.522473
  C      -9.267330     -3.378903      3.396474
  C      -7.939848     -3.586651      2.968892
  C      -7.425072     -2.842773      1.802173
  O      -8.097244     -2.065787      1.134933
  C      -3.504847     -5.036494      7.061144
  C      -3.786697     -5.949360      8.089987
  C      -3.698580     -5.603784      9.447750
  C      -4.065340     -6.508964     10.550052
  O      -4.067579     -6.152219     11.734808
  C      -4.437173     -7.954801     10.232139
  O      -4.233468     -8.601730      9.240120
  F      -5.042016     -8.539133     11.305263
  C      -3.267019     -4.298768      9.804633
  C      -2.935759     -3.399863      8.822720
  C      -3.052180     -3.719163      7.440457
  C      -2.543702     -2.772038      6.512675
  O      -2.645141     -2.823199      5.247189
  H      -0.195754     -2.852087      1.446165
  H      -0.883026      1.368441      1.096575
  H      -3.129817      1.083872      2.117114
  H      -4.877630     -0.159157      2.771907
  H      -6.953009     -5.761417      5.398088
  H     -10.787648     -3.847499      4.856374
  H      -9.885936     -2.690877      2.817911
  H      -6.355252     -3.020404      1.556707
  H      -4.125654     -6.949778      7.846573
  H      -3.198176     -4.042458     10.861315
  H      -2.573593     -2.403942      9.087828
  H      -1.970598     -1.924830      6.926620
  N      -5.259032     -3.363083      5.532756
  H      -5.923712     -3.352558      6.310368
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247276048172
  N      -2.557382     -3.453313      2.695179
  C      -1.634089     -4.532972      2.336560
  C      -2.024908     -5.831789      3.007190
  N      -3.486084     -5.910895      3.156325
  C      -4.206406     -5.904958      1.867708
  C      -5.673929     -5.638602      2.153440
  N      -5.771461     -4.751258      3.314300
  Mo     -4.196949     -3.989298      4.302538
  N      -3.612281     -5.390167      5.715527
  C      -3.434617     -6.810584      5.411177
  C      -3.873569     -7.064886      3.987488
  H      -4.045630     -7.447935      6.066342
  H      -2.384675     -7.103691      5.585725
  H      -4.965110     -7.154179      3.953955
  H      -3.437172     -7.995267      3.586185
  H      -6.154982     -5.201409      1.263006
  H      -6.229035     -6.570061      2.370760
  H      -3.791221     -5.097471      1.254724
  H      -4.065842     -6.862356      1.337490
  H      -0.600220     -4.312281      2.650577
  H      -1.602258     -4.652186      1.237398
  H      -1.594023     -5.872287      4.015357
  H      -1.645552     -6.700425      2.440248
  C      -2.134102     -2.232993      2.283570
  C      -0.873472     -2.024625      1.643883
  C      -0.431073     -0.768459      1.239445
  C       0.921254     -0.698775      0.644175
  O       1.677504     -1.652382      0.499660
  C       1.407749      0.653087      0.105526
  O       0.864408      1.347967     -0.698531
  F       2.655471      0.945742      0.568852
  C      -1.226215      0.389261      1.426070
  C      -2.468467      0.224998      1.993114
  C      -2.943991     -1.040530      2.415090
  C      -4.285501     -1.089815      2.864893
  O      -4.878854     -2.094875      3.326479
  C      -7.111891     -4.474922      3.693063
  C      -7.605134     -5.096084      4.844317
  C      -8.919668     -4.868147      5.279365
  C      -9.483719     -5.505660      6.486642
  O     -10.676928     -5.478709      6.777527
  C      -8.513278     -6.177461      7.467549
  O      -7.370786     -5.891614      7.692640
  F      -9.151844     -7.114558      8.215510
  C      -9.760138     -4.019258      4.524157
  C      -9.274408     -3.399415      3.389021
  C      -7.947952     -3.604090      2.956828
  C      -7.440776     -2.861214      1.786007
  O      -8.116487     -2.082422      1.124550
  C      -3.513926     -5.042477      7.055378
  C      -3.795452     -5.956101      8.084016
  C      -3.710256     -5.610775      9.442173
  C      -4.072972     -6.517603     10.544543
  O      -4.073588     -6.161024     11.729535
  C      -4.440982     -7.964275     10.227246
  O      -4.243872     -8.609360      9.232465
  F      -5.039248     -8.551185     11.302791
  C      -3.282694     -4.304729      9.799828
  C      -2.952304     -3.404831      8.818694
  C      -3.065225     -3.723961      7.436095
  C      -2.556124     -2.775049      6.510351
  O      -2.653965     -2.825650      5.244558
  H      -0.193292     -2.849594      1.451482
  H      -0.883206      1.370941      1.105636
  H      -3.132243      1.083276      2.120219
  H      -4.879813     -0.160938      2.770847
  H      -6.939412     -5.755751      5.397228
  H     -10.782855     -3.857113      4.864833
  H      -9.898386     -2.717443      2.809071
  H      -6.366293     -3.020701      1.548360
  H      -4.131051     -6.957433      7.841273
  H      -3.215837     -4.048530     10.856664
  H      -2.592750     -2.408239      9.084771
  H      -1.986907     -1.926347      6.926550
  N      -5.267132     -3.371979      5.524763
  H      -5.929601     -3.376337      6.304903
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247395647298
  N      -2.552154     -3.450101      2.697316
  C      -1.634054     -4.535402      2.342474
  C      -2.033606     -5.830639      3.014770
  N      -3.495110     -5.900478      3.162043
  C      -4.214342     -5.893120      1.873064
  C      -5.681127     -5.619305      2.157863
  N      -5.775273     -4.733178      3.319776
  Mo     -4.199479     -3.969714      4.302627
  N      -3.617987     -5.370684      5.720294
  C      -3.451739     -6.793498      5.420013
  C      -3.890409     -7.049307      3.996356
  H      -4.069158     -7.423831      6.076186
  H      -2.404495     -7.094463      5.597402
  H      -4.982420     -7.132692      3.961854
  H      -3.458941     -7.983622      3.598772
  H      -6.159378     -5.177344      1.268111
  H      -6.241446     -6.548085      2.372947
  H      -3.794670     -5.088572      1.259226
  H      -4.078268     -6.851881      1.344137
  H      -0.599414     -4.320125      2.657720
  H      -1.601196     -4.656448      1.243540
  H      -1.604387     -5.871481      4.023661
  H      -1.658333     -6.702627      2.450218
  C      -2.123491     -2.233420      2.279846
  C      -0.861394     -2.033558      1.640565
  C      -0.413200     -0.781585      1.229232
  C       0.940031     -0.721702      0.634935
  O       1.692025     -1.680024      0.498559
  C       1.430893      0.623284      0.083308
  O       0.882044      1.320809     -0.714890
  F       2.684307      0.910961      0.533813
  C      -1.204095      0.380265      1.408860
  C      -2.447279      0.224332      1.975920
  C      -2.928680     -1.037066      2.404187
  C      -4.270558     -1.078865      2.852098
  O      -4.868598     -2.079861      3.317494
  C      -7.114927     -4.463619      3.707389
  C      -7.605562     -5.113865      4.843455
  C      -8.921549     -4.902646      5.283092
  C      -9.492257     -5.583047      6.463748
  O     -10.683066     -5.540050      6.763596
  C      -8.537550     -6.333115      7.402205
  O      -7.381119     -6.107270      7.623617
  F      -9.192909     -7.314591      8.075924
  C      -9.761630     -4.031699      4.552273
  C      -9.277538     -3.381941      3.433278
  C      -7.952352     -3.576972      2.992308
  C      -7.448855     -2.812638      1.834050
  O      -8.125316     -2.018253      1.192016
  C      -3.515901     -5.020461      7.058347
  C      -3.793451     -5.932905      8.089684
  C      -3.705794     -5.585137      9.446686
  C      -4.067671     -6.491166     10.550068
  O      -4.072505     -6.133296     11.734294
  C      -4.431895     -7.939601     10.233640
  O      -4.217770     -8.588340      9.245134
  F      -5.042586     -8.522907     11.303884
  C      -3.279863     -4.278080      9.802252
  C      -2.951975     -3.379629      8.818926
  C      -3.066922     -3.701417      7.437067
  C      -2.557402     -2.754673      6.509543
  O      -2.654670     -2.807822      5.244072
  H      -0.184321     -2.862368      1.454032
  H      -0.856808      1.358801      1.083512
  H      -3.107482      1.086100      2.097927
  H      -4.861808     -0.148621      2.753434
  H      -6.937644     -5.784393      5.380235
  H     -10.784679     -3.880637      4.896931
  H      -9.903007     -2.686328      2.871415
  H      -6.379681     -2.980868      1.579245
  H      -4.126747     -6.935442      7.848912
  H      -3.211677     -4.020291     10.858609
  H      -2.592217     -2.382410      9.082370
  H      -1.986654     -1.906182      6.924212
  N      -5.269157     -3.345882      5.520481
  H      -5.934781     -3.319740      6.296717
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247377986249
  N      -2.554417     -3.452143      2.703339
  C      -1.631283     -4.532965      2.347711
  C      -2.026667     -5.831634      3.016519
  N      -3.487802     -5.906577      3.164233
  C      -4.207476     -5.899104      1.875391
  C      -5.675296     -5.629671      2.160017
  N      -5.773011     -4.746411      3.324092
  Mo     -4.197850     -3.982521      4.308764
  N      -3.609595     -5.383748      5.722785
  C      -3.442626     -6.805939      5.419732
  C      -3.879121     -7.059282      3.995016
  H      -4.061635     -7.436925      6.074245
  H      -2.395689     -7.107103      5.598631
  H      -4.970751     -7.147204      3.958849
  H      -3.443348     -7.990607      3.595147
  H      -6.151937     -5.185911      1.270274
  H      -6.234915     -6.559627      2.371247
  H      -3.790171     -5.092203      1.262986
  H      -4.068087     -6.856600      1.345121
  H      -0.597837     -4.314442      2.664829
  H      -1.596572     -4.651330      1.248535
  H      -1.596980     -5.874423      4.025189
  H      -1.648980     -6.700741      2.449157
  C      -2.132175     -2.233165      2.285973
  C      -0.871336     -2.026827      1.646129
  C      -0.429717     -0.772792      1.234057
  C       0.922958     -0.706161      0.638984
  O       1.680642     -1.660151      0.504757
  C       1.403622      0.639922      0.080724
  O       0.847720      1.330476     -0.718628
  F       2.659988      0.932788      0.519191
  C      -1.226144      0.385109      1.414047
  C      -2.467765      0.223076      1.982990
  C      -2.942638     -1.040549      2.411714
  C      -4.283749     -1.087766      2.862210
  O      -4.876992     -2.091243      3.327694
  C      -7.113437     -4.466023      3.700737
  C      -7.615339     -5.095454      4.843468
  C      -8.933620     -4.870621      5.269623
  C      -9.512356     -5.519826      6.463855
  O     -10.707455     -5.483724      6.746526
  C      -8.558525     -6.222629      7.438659
  O      -7.407693     -5.972130      7.663518
  F      -9.207119     -7.188014      8.141138
  C      -9.766476     -4.013103      4.515300
  C      -9.271027     -3.383258      3.389921
  C      -7.941797     -3.586870      2.965833
  C      -7.423578     -2.835086      1.805752
  O      -8.097505     -2.064185      1.133243
  C      -3.504911     -5.037416      7.061596
  C      -3.772146     -5.955787      8.090217
  C      -3.688027     -5.610654      9.448219
  C      -4.045807     -6.520494     10.549913
  O      -4.048118     -6.165111     11.735059
  C      -4.411706     -7.967856     10.231074
  O      -4.208882     -8.612619      9.237402
  F      -5.010425     -8.556291     11.305304
  C      -3.271841     -4.301262      9.807067
  C      -2.950448     -3.397818      8.826218
  C      -3.064461     -3.716449      7.443597
  C      -2.561692     -2.764498      6.518252
  O      -2.657933     -2.815767      5.252659
  H      -0.189881     -2.852107      1.459963
  H      -0.884135      1.365388      1.088305
  H      -3.131808      1.081736      2.106123
  H      -4.878564     -0.159489      2.765771
  H      -6.954610     -5.760482      5.395821
  H     -10.791812     -3.853275      4.849052
  H      -9.889397     -2.695061      2.811327
  H      -6.353766     -3.013732      1.560138
  H      -4.095258     -6.961162      7.847113
  H      -3.205926     -4.045854     10.864131
  H      -2.597323     -2.398898      9.092162
  H      -1.996200     -1.913275      6.934618
  N      -5.268328     -3.365665      5.530286
  H      -5.928115     -3.357213      6.312269
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247413513071
  N      -2.553819     -3.451499      2.704389
  C      -1.630958     -4.533415      2.351331
  C      -2.029388     -5.831617      3.019179
  N      -3.490867     -5.904465      3.164117
  C      -4.208404     -5.895908      1.874223
  C      -5.676289     -5.624536      2.156790
  N      -5.774620     -4.742303      3.321508
  Mo     -4.200433     -3.978602      4.307511
  N      -3.614272     -5.380435      5.722580
  C      -3.451139     -6.803225      5.420159
  C      -3.885335     -7.056226      3.994557
  H      -4.073653     -7.432070      6.073334
  H      -2.405553     -7.107618      5.601350
  H      -4.976965     -7.142849      3.956202
  H      -3.449988     -7.988299      3.595945
  H      -6.151030     -5.179155      1.266821
  H      -6.237380     -6.553953      2.366424
  H      -3.788874     -5.089755      1.262386
  H      -4.069943     -6.853644      1.344108
  H      -0.598146     -4.315586      2.670999
  H      -1.593564     -4.652087      1.252288
  H      -1.601648     -5.875247      4.028634
  H      -1.651831     -6.701135      2.452359
  C      -2.129807     -2.233519      2.285967
  C      -0.867983     -2.029401      1.647356
  C      -0.424975     -0.776425      1.233550
  C       0.928237     -0.711748      0.639578
  O       1.685324     -1.666479      0.507116
  C       1.411605      0.633652      0.082089
  O       0.856573      1.326849     -0.715575
  F       2.662631      0.931474      0.532529
  C      -1.220656      0.382461      1.410608
  C      -2.462966      0.222524      1.978603
  C      -2.939321     -1.039976      2.409058
  C      -4.280682     -1.085253      2.858804
  O      -4.875429     -2.087430      3.325350
  C      -7.115339     -4.465283      3.699660
  C      -7.613853     -5.096880      4.842720
  C      -8.931774     -4.875123      5.271711
  C      -9.507648     -5.527381      6.465663
  O     -10.701432     -5.487483      6.753606
  C      -8.552930     -6.237599      7.434172
  O      -7.399737     -5.994221      7.654752
  F      -9.202538     -7.204514      8.133750
  C      -9.767373     -4.017753      4.520142
  C      -9.275595     -3.386676      3.393874
  C      -7.947156     -3.588251      2.966226
  C      -7.434047     -2.838852      1.802396
  O      -8.106531     -2.057041      1.141100
  C      -3.508831     -5.033994      7.061125
  C      -3.774163     -5.952703      8.090259
  C      -3.687946     -5.607834      9.448129
  C      -4.041342     -6.519014     10.550201
  O      -4.043182     -6.163860     11.735356
  C      -4.400843     -7.968047     10.231660
  O      -4.197748     -8.611171      9.237025
  F      -4.996243     -8.559083     11.306295
  C      -3.272962     -4.298020      9.806725
  C      -2.953537     -3.394271      8.825560
  C      -3.068366     -3.712940      7.442998
  C      -2.565141     -2.760985      6.517753
  O      -2.660836     -2.812502      5.252196
  H      -0.186977     -2.855571      1.463484
  H      -0.877509      1.361823      1.083308
  H      -3.126397      1.081959      2.099606
  H      -4.874353     -0.156427      2.760759
  H      -6.950600     -5.760579      5.393582
  H     -10.792355     -3.860063      4.855999
  H      -9.896835     -2.700060      2.816466
  H      -6.361444     -3.006784      1.561734
  H      -4.096959     -6.958303      7.847736
  H      -3.205797     -4.042657     10.863721
  H      -2.600776     -2.395150      9.091242
  H      -1.999736     -1.909804      6.934291
  N      -5.272138     -3.360716      5.527088
  H      -5.934560     -3.345720      6.306586
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247374395258
  N      -2.549796     -3.445149      2.704804
  C      -1.632755     -4.534635      2.359827
  C      -2.044512     -5.828312      3.027785
  N      -3.507159     -5.889377      3.164748
  C      -4.218445     -5.877028      1.871937
  C      -5.685404     -5.595099      2.149274
  N      -5.781553     -4.714501      3.315013
  Mo     -4.208818     -3.951736      4.301625
  N      -3.633952     -5.355537      5.722702
  C      -3.484849     -6.780768      5.424553
  C      -3.915027     -7.034514      3.997413
  H      -4.116880     -7.401799      6.075656
  H      -2.443363     -7.095732      5.610945
  H      -5.007069     -7.112399      3.954560
  H      -3.485778     -7.971824      3.604376
  H      -6.155691     -5.145163      1.259205
  H      -6.252257     -6.521588      2.356574
  H      -3.789933     -5.075243      1.260688
  H      -4.086358     -6.836442      1.343073
  H      -0.600580     -4.322458      2.685198
  H      -1.589404     -4.656382      1.261378
  H      -1.622565     -5.873172      4.039572
  H      -1.670333     -6.701733      2.464710
  C      -2.115011     -2.232357      2.282378
  C      -0.849393     -2.040845      1.647567
  C      -0.396461     -0.793201      1.228283
  C       0.958823     -0.741291      0.638107
  O       1.708828     -1.702601      0.510955
  C       1.458325      0.599868      0.085426
  O       0.926081      1.287013     -0.732746
  F       2.712622      0.879947      0.538656
  C      -1.184963      0.372154      1.395949
  C      -2.430388      0.224174      1.960074
  C      -2.916900     -1.032723      2.396004
  C      -4.259467     -1.067112      2.841596
  O      -4.862714     -2.063003      3.311889
  C      -7.121929     -4.455690      3.707708
  C      -7.603576     -5.120420      4.839328
  C      -8.919438     -4.923500      5.286176
  C      -9.484613     -5.624240      6.457605
  O     -10.671304     -5.570459      6.772834
  C      -8.533057     -6.415139      7.364974
  O      -7.370741     -6.216744      7.581778
  F      -9.201188     -7.399358      8.022622
  C      -9.766629     -4.047681      4.568928
  C      -9.292060     -3.385563      3.453180
  C      -7.968557     -3.570387      3.002267
  C      -7.477923     -2.802615      1.841027
  O      -8.161733     -2.007541      1.207553
  C      -3.527053     -5.005598      7.059460
  C      -3.794261     -5.920712      8.092328
  C      -3.698816     -5.574541      9.448887
  C      -4.043655     -6.486556     10.553122
  O      -4.048373     -6.129956     11.737474
  C      -4.386072     -7.940433     10.236684
  O      -4.164894     -8.584479      9.246878
  F      -4.977787     -8.535602     11.310946
  C      -3.279699     -4.265320      9.804239
  C      -2.961184     -3.364574      8.820069
  C      -3.079684     -3.685862      7.438328
  C      -2.570166     -2.738130      6.511452
  O      -2.665447     -2.791962      5.246168
  H      -0.173627     -2.872834      1.470687
  H      -0.833862      1.347061      1.063935
  H      -3.088416      1.088758      2.073660
  H      -4.846733     -0.135077      2.736765
  H      -6.928778     -5.790662      5.367564
  H     -10.789262     -3.906445      4.918942
  H      -9.925389     -2.690571      2.899385
  H      -6.411474     -2.969751      1.574872
  H      -4.123958     -6.924798      7.853213
  H      -3.206986     -4.008251     10.860461
  H      -2.604222     -2.366152      9.082798
  H      -2.000356     -1.889425      6.926901
  N      -5.282419     -3.324320      5.512635
  H      -5.956657     -3.270335      6.279290
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247411519101
  N      -2.548686     -3.446569      2.707233
  C      -1.630750     -4.536064      2.364554
  C      -2.044811     -5.830091      3.030684
  N      -3.507636     -5.889606      3.165434
  C      -4.217127     -5.876408      1.871544
  C      -5.684581     -5.593441      2.146435
  N      -5.782430     -4.714957      3.313918
  Mo     -4.210351     -3.952248      4.301497
  N      -3.633857     -5.355802      5.723089
  C      -3.491042     -6.782003      5.425218
  C      -3.918051     -7.034579      3.996860
  H      -4.128858     -7.399328      6.074253
  H      -2.451882     -7.102201      5.615440
  H      -5.009979     -7.111950      3.951137
  H      -3.488486     -7.972041      3.604541
  H      -6.151684     -5.141016      1.256011
  H      -6.253369     -6.519396      2.350342
  H      -3.787085     -5.074823      1.261093
  H      -4.084687     -6.835874      1.342881
  H      -0.599394     -4.324179      2.692794
  H      -1.584465     -4.657259      1.266161
  H      -1.624416     -5.876597      4.043065
  H      -1.670817     -6.703330      2.467207
  C      -2.114336     -2.234188      2.283179
  C      -0.848096     -2.042947      1.649543
  C      -0.395444     -0.795841      1.228299
  C       0.960618     -0.744098      0.639887
  O       1.710876     -1.705400      0.514674
  C       1.456783      0.594724      0.078291
  O       0.910702      1.289211     -0.724487
  F       2.704721      0.889372      0.539695
  C      -1.184978      0.369238      1.392889
  C      -2.430633      0.221591      1.956583
  C      -2.916875     -1.034792      2.394389
  C      -4.259554     -1.068611      2.839703
  O      -4.863044     -2.063896      3.310996
  C      -7.123033     -4.455909      3.705725
  C      -7.606253     -5.121351      4.836090
  C      -8.922616     -4.924301      5.281363
  C      -9.487909     -5.621784      6.454670
  O     -10.674692     -5.567962      6.769618
  C      -8.535453     -6.409312      7.363758
  O      -7.373715     -6.207519      7.580940
  F      -9.203177     -7.388868      8.028710
  C      -9.769391     -4.049402      4.562513
  C      -9.292846     -3.385473      3.448663
  C      -7.967892     -3.568035      3.001109
  C      -7.472991     -2.792071      1.847157
  O      -8.158068     -2.002031      1.208794
  C      -3.524677     -5.006443      7.059696
  C      -3.784859     -5.923506      8.092970
  C      -3.690684     -5.576845      9.449481
  C      -4.031876     -6.489969     10.554113
  O      -4.035953     -6.133212     11.738409
  C      -4.373285     -7.944302     10.238329
  O      -4.156878     -8.587376      9.246786
  F      -4.968986     -8.538060     11.311172
  C      -3.278022     -4.265652      9.804954
  C      -2.964396     -3.363357      8.820708
  C      -3.082619     -3.684908      7.439018
  C      -2.576388     -2.735278      6.512584
  O      -2.670066     -2.789660      5.247320
  H      -0.171350     -2.874767      1.475660
  H      -0.834241      1.343799      1.059449
  H      -3.089059      1.086100      2.068386
  H      -4.846771     -0.136632      2.734184
  H      -6.932271     -5.792024      5.364825
  H     -10.792453     -3.908383      4.911333
  H      -9.924844     -2.688903      2.895342
  H      -6.406175     -2.959128      1.582081
  H      -4.107755     -6.929819      7.854580
  H      -3.206241     -4.008463     10.861201
  H      -2.611452     -2.363456      9.083199
  H      -2.009944     -1.884493      6.928453
  N      -5.285443     -3.326609      5.512405
  H      -5.956655     -3.275672      6.282094
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247366118654
  N      -2.552054     -3.453027      2.716327
  C      -1.624160     -4.533502      2.371725
  C      -2.030069     -5.834210      3.031173
  N      -3.492251     -5.903356      3.166859
  C      -4.202485     -5.891294      1.872700
  C      -5.672662     -5.618275      2.145911
  N      -5.778955     -4.744707      3.317361
  Mo     -4.208707     -3.980227      4.308797
  N      -3.615869     -5.382204      5.724658
  C      -3.473973     -6.808149      5.421978
  C      -3.895126     -7.055922      3.991342
  H      -4.117616     -7.424736      6.066616
  H      -2.436633     -7.130824      5.617619
  H      -4.986199     -7.142192      3.941461
  H      -3.456914     -7.987533      3.594823
  H      -6.135907     -5.163483      1.254775
  H      -6.239777     -6.546580      2.342212
  H      -3.778024     -5.084767      1.264719
  H      -4.061403     -6.848559      1.342484
  H      -0.594976     -4.315724      2.703267
  H      -1.574668     -4.648992      1.272817
  H      -1.608704     -5.884549      4.043075
  H      -1.651675     -6.701974      2.462230
  C      -2.130779     -2.235743      2.293113
  C      -0.866473     -2.030730      1.659745
  C      -0.426070     -0.779094      1.238960
  C       0.930187     -0.713872      0.651645
  O       1.692911     -1.666215      0.535747
  C       1.404910      0.625434      0.071880
  O       0.838010      1.309576     -0.725393
  F       2.665927      0.923662      0.492658
  C      -1.227071      0.377769      1.404947
  C      -2.470279      0.217254      1.970789
  C      -2.944215     -1.044130      2.407459
  C      -4.286038     -1.089164      2.855833
  O      -4.880629     -2.090114      3.325344
  C      -7.121113     -4.467429      3.690286
  C      -7.624109     -5.094598      4.833256
  C      -8.943971     -4.871127      5.255476
  C      -9.519532     -5.503395      6.460289
  O     -10.713651     -5.462672      6.746982
  C      -8.560679     -6.188470      7.441863
  O      -7.405210     -5.941285      7.647417
  F      -9.200612     -7.149985      8.157592
  C      -9.779256     -4.023665      4.492409
  C      -9.282013     -3.394282      3.367530
  C      -7.948752     -3.589601      2.952243
  C      -7.424552     -2.825020      1.803418
  O      -8.093807     -2.043202      1.138905
  C      -3.502616     -5.039332      7.062887
  C      -3.740348     -5.966869      8.092133
  C      -3.659267     -5.622266      9.450301
  C      -3.997114     -6.540002     10.552493
  O      -3.996996     -6.186122     11.737980
  C      -4.349211     -7.991162     10.234188
  O      -4.149268     -8.632365      9.237523
  F      -4.932832     -8.587361     11.312410
  C      -3.270466     -4.305217      9.811269
  C      -2.970369     -3.394032      8.831159
  C      -3.083491     -3.711895      7.448308
  C      -2.593102     -2.751442      6.526039
  O      -2.682132     -2.803673      5.260442
  H      -0.180697     -2.855327      1.486941
  H      -0.886431      1.356393      1.072989
  H      -3.136314      1.075539      2.085354
  H      -4.880638     -0.161219      2.755408
  H      -6.962573     -5.754451      5.390739
  H     -10.805995     -3.866201      4.822885
  H      -9.900325     -2.708866      2.785610
  H      -6.344358     -2.973741      1.583987
  H      -4.036135     -6.980487      7.850671
  H      -3.207091     -4.050965     10.868730
  H      -2.633839     -2.389523      9.097443
  H      -2.041276     -1.892621      6.945349
  N      -5.287170     -3.371261      5.527801
  H      -5.939356     -3.367078      6.316520
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247472513851
  N      -2.550210     -3.447391      2.717718
  C      -1.627311     -4.534243      2.379645
  C      -2.043475     -5.831123      3.039735
  N      -3.506409     -5.890984      3.169816
  C      -4.212222     -5.875362      1.874013
  C      -5.681092     -5.593064      2.144347
  N      -5.784398     -4.720666      3.316233
  Mo     -4.214681     -3.957049      4.307589
  N      -3.631473     -5.362040      5.727445
  C      -3.499074     -6.789124      5.428055
  C      -3.919301     -7.037977      3.996820
  H      -4.147406     -7.400727      6.072834
  H      -2.464021     -7.118253      5.625143
  H      -5.010807     -7.117054      3.944968
  H      -3.486654     -7.974056      3.604531
  H      -6.141826     -5.134551      1.253647
  H      -6.252648     -6.518928      2.339714
  H      -3.780301     -5.072516      1.266520
  H      -4.077669     -6.833846      1.344154
  H      -0.598609     -4.320711      2.715288
  H      -1.573441     -4.652816      1.281316
  H      -1.626301     -5.882173      4.053295
  H      -1.667855     -6.702085      2.473812
  C      -2.119713     -2.234459      2.291208
  C      -0.852728     -2.040139      1.659912
  C      -0.404655     -0.793041      1.233780
  C       0.952362     -0.738132      0.647657
  O       1.709230     -1.695627      0.534078
  C       1.441150      0.598960      0.075299
  O       0.891099      1.283424     -0.733380
  F       2.693913      0.895911      0.521545
  C      -1.199402      0.369306      1.392145
  C      -2.444711      0.218964      1.955931
  C      -2.926598     -1.037604      2.398058
  C      -4.268876     -1.073541      2.844561
  O      -4.869869     -2.068995      3.318585
  C      -7.126728     -4.455297      3.697891
  C      -7.619437     -5.104544      4.833540
  C      -8.939324     -4.899491      5.265501
  C      -9.513224     -5.571458      6.449538
  O     -10.703993     -5.519226      6.749366
  C      -8.565149     -6.329975      7.386730
  O      -7.403461     -6.123495      7.600709
  F      -9.231425     -7.299946      8.066953
  C      -9.780828     -4.037548      4.525137
  C      -9.294785     -3.389614      3.406138
  C      -7.965364     -3.576664      2.974362
  C      -7.459104     -2.813317      1.817036
  O      -8.137680     -2.030218      1.163365
  C      -3.515229     -5.017113      7.063715
  C      -3.754377     -5.942695      8.095055
  C      -3.660681     -5.599027      9.452333
  C      -3.987408     -6.519219     10.555935
  O      -3.987546     -6.165733     11.741179
  C      -4.319611     -7.975419     10.238338
  O      -4.107978     -8.613738      9.242630
  F      -4.896828     -8.578447     11.316065
  C      -3.265595     -4.283308      9.811197
  C      -2.966881     -3.373863      8.828999
  C      -3.086361     -3.692147      7.446714
  C      -2.590454     -2.735374      6.522638
  O      -2.681730     -2.788652      5.257360
  H      -0.171590     -2.869578      1.492069
  H      -0.852434      1.343989      1.055116
  H      -3.106288      1.081491      2.064433
  H      -4.858281     -0.143020      2.738216
  H      -6.950366     -5.768256      5.377048
  H     -10.806865     -3.891802      4.863111
  H      -9.922078     -2.701657      2.836923
  H      -6.386501     -2.974537      1.571733
  H      -4.059832     -6.954037      7.854924
  H      -3.194133     -4.028927     10.868117
  H      -2.624736     -2.370721      9.093390
  H      -2.032010     -1.880181      6.940422
  N      -5.292894     -3.338453      5.519543
  H      -5.959911     -3.293500      6.293393
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247497211400
  N      -2.549528     -3.446794      2.720471
  C      -1.626580     -4.535492      2.388333
  C      -2.049437     -5.831749      3.045477
  N      -3.513162     -5.886996      3.168866
  C      -4.213250     -5.868783      1.870043
  C      -5.682496     -5.582677      2.134391
  N      -5.788476     -4.712888      3.308216
  Mo     -4.221324     -3.950767      4.304343
  N      -3.640479     -5.356697      5.726214
  C      -3.519859     -6.785302      5.427779
  C      -3.933871     -7.032202      3.994122
  H      -4.178384     -7.390345      6.068196
  H      -2.489324     -7.124198      5.631440
  H      -5.025280     -7.107759      3.936562
  H      -3.502563     -7.969879      3.604173
  H      -6.138178     -5.121358      1.242728
  H      -6.256988     -6.507515      2.325769
  H      -3.776257     -5.067322      1.264432
  H      -4.079671     -6.827671      1.340593
  H      -0.599719     -4.323070      2.730294
  H      -1.566018     -4.654450      1.290416
  H      -1.636947     -5.885422      4.060779
  H      -1.674197     -6.703275      2.480174
  C      -2.115553     -2.235611      2.292889
  C      -0.846142     -2.044860      1.665421
  C      -0.395240     -0.799474      1.237217
  C       0.963676     -0.747623      0.655362
  O       1.719094     -1.706675      0.544725
  C       1.455954      0.587364      0.081212
  O       0.910544      1.269389     -0.732652
  F       2.706833      0.884931      0.532574
  C      -1.189129      0.364312      1.389667
  C      -2.436216      0.217341      1.950313
  C      -2.921040     -1.037364      2.394677
  C      -4.263954     -1.069825      2.839159
  O      -4.868126     -2.062837      3.314685
  C      -7.131233     -4.454768      3.692751
  C      -7.617240     -5.110980      4.827185
  C      -8.936516     -4.914392      5.264304
  C      -9.502351     -5.593322      6.448241
  O     -10.690874     -5.541188      6.757212
  C      -8.546085     -6.346557      7.381512
  O      -7.384926     -6.132769      7.591668
  F      -9.205434     -7.316200      8.069020
  C      -9.784903     -4.054142      4.529721
  C      -9.305472     -3.398733      3.412174
  C      -7.975983     -3.575991      2.976159
  C      -7.475769     -2.799982      1.824685
  O      -8.161019     -2.019022      1.175386
  C      -3.521587     -5.011543      7.061849
  C      -3.753917     -5.937945      8.094741
  C      -3.656982     -5.593991      9.451544
  C      -3.973638     -6.516864     10.556015
  O      -3.972288     -6.163987     11.741329
  C      -4.299434     -7.974385     10.238318
  O      -4.088563     -8.610483      9.241053
  F      -4.869308     -8.581301     11.317807
  C      -3.267209     -4.276631      9.809685
  C      -2.974945     -3.366237      8.826533
  C      -3.095847     -3.685226      7.444505
  C      -2.601261     -2.727418      6.520616
  O      -2.690830     -2.781765      5.255384
  H      -0.165468     -2.875696      1.502491
  H      -0.839900      1.337506      1.050755
  H      -3.096820      1.081109      2.054704
  H      -4.851064     -0.138218      2.730152
  H      -6.943462     -5.774085      5.365453
  H     -10.810606     -3.915026      4.871457
  H      -9.937837     -2.710956      2.848375
  H      -6.401592     -2.949572      1.579299
  H      -4.054972     -6.950865      7.856617
  H      -3.193883     -4.021907     10.866386
  H      -2.635705     -2.361860      9.089953
  H      -2.045572     -1.870654      6.938773
  N      -5.302662     -3.332551      5.513625
  H      -5.970633     -3.284294      6.286380
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247575121855
  N      -2.549075     -3.445341      2.737642
  C      -1.623264     -4.537575      2.424748
  C      -2.065743     -5.833851      3.069934
  N      -3.531212     -5.876126      3.172928
  C      -4.213890     -5.848991      1.865332
  C      -5.684740     -5.552299      2.111374
  N      -5.800969     -4.694463      3.293697
  Mo     -4.241738     -3.935155      4.303718
  N      -3.660767     -5.345466      5.729034
  C      -3.580907     -6.777915      5.432359
  C      -3.974642     -7.017386      3.990742
  H      -4.273360     -7.359468      6.059080
  H      -2.566512     -7.149705      5.657577
  H      -5.065326     -7.084043      3.914454
  H      -3.545757     -7.958828      3.607104
  H      -6.122395     -5.078051      1.217755
  H      -6.269485     -6.473834      2.285474
  H      -3.761887     -5.050485      1.267042
  H      -4.082197     -6.808124      1.335709
  H      -0.603293     -4.327488      2.788346
  H      -1.539943     -4.655985      1.328318
  H      -1.667781     -5.897819      4.090393
  H      -1.691025     -6.705504      2.504473
  C      -2.108620     -2.238805      2.304343
  C      -0.832772     -2.055815      1.687744
  C      -0.377943     -0.815627      1.248586
  C       0.985911     -0.770302      0.678119
  O       1.743132     -1.730111      0.586844
  C       1.481778      0.557040      0.089701
  O       0.942385      1.227626     -0.737604
  F       2.728920      0.861891      0.546819
  C      -1.173002      0.350032      1.380275
  C      -2.423880      0.210767      1.934120
  C      -2.913186     -1.038564      2.389173
  C      -4.256920     -1.062655      2.830446
  O      -4.867523     -2.048819      3.313247
  C      -7.146009     -4.448077      3.676628
  C      -7.623425     -5.107805      4.812482
  C      -8.944402     -4.926886      5.250268
  C      -9.499142     -5.605744      6.439444
  O     -10.688164     -5.567820      6.749540
  C      -8.532475     -6.344812      7.372965
  O      -7.372689     -6.118756      7.579061
  F      -9.180898     -7.315198      8.070151
  C      -9.804849     -4.081125      4.512423
  C      -9.333977     -3.421309      3.393830
  C      -8.001196     -3.579171      2.959672
  C      -7.508423     -2.789036      1.814934
  O      -8.205452     -2.023341      1.159863
  C      -3.527440     -5.003564      7.061942
  C      -3.723778     -5.939218      8.096207
  C      -3.617742     -5.597700      9.452422
  C      -3.896819     -6.532901     10.557616
  O      -3.885385     -6.185137     11.743974
  C      -4.195651     -7.995921     10.238167
  O      -3.990139     -8.622060      9.233598
  F      -4.736222     -8.619039     11.323453
  C      -3.255574     -4.273217      9.812340
  C      -2.992629     -3.354414      8.828977
  C      -3.119602     -3.671717      7.447100
  C      -2.637714     -2.705391      6.525384
  O      -2.722035     -2.761291      5.260311
  H      -0.150453     -2.888640      1.542600
  H      -0.820715      1.318886      1.032315
  H      -3.083895      1.076498      2.024994
  H      -4.839565     -0.129318      2.713738
  H      -6.941787     -5.762570      5.350895
  H     -10.832330     -3.955127      4.853836
  H      -9.975314     -2.742586      2.829191
  H      -6.428501     -2.912194      1.580542
  H      -3.999314     -6.959453      7.860255
  H      -3.176879     -4.020499     10.869096
  H      -2.669452     -2.344633      9.091890
  H      -2.094662     -1.841627      6.945674
  N      -5.332423     -3.322881      5.507091
  H      -6.000331     -3.264391      6.278962
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247651046436
  N      -2.548410     -3.443382      2.757498
  C      -1.620495     -4.539924      2.465464
  C      -2.084033     -5.835613      3.098300
  N      -3.550787     -5.863329      3.179940
  C      -4.215012     -5.826860      1.863487
  C      -5.687157     -5.517935      2.090333
  N      -5.814144     -4.673353      3.281692
  Mo     -4.263108     -3.916021      4.305044
  N      -3.681476     -5.331294      5.733991
  C      -3.645896     -6.766529      5.439886
  C      -4.018463     -6.999530      3.990390
  H      -4.373003     -7.320859      6.052764
  H      -2.650300     -7.172818      5.687580
  H      -5.108001     -7.056414      3.894666
  H      -3.592821     -7.945469      3.614080
  H      -6.105211     -5.029131      1.195361
  H      -6.283142     -6.435357      2.245278
  H      -3.746847     -5.031859      1.273151
  H      -4.085870     -6.786243      1.333561
  H      -0.608105     -4.332763      2.851505
  H      -1.513453     -4.658338      1.371150
  H      -1.701663     -5.910034      4.123979
  H      -1.710174     -6.707792      2.533061
  C      -2.101012     -2.242302      2.316891
  C      -0.818651     -2.068104      1.711421
  C      -0.359567     -0.834198      1.259023
  C       1.009176     -0.796615      0.700108
  O       1.768050     -1.757133      0.631012
  C       1.508187      0.521057      0.093122
  O       0.973020      1.178722     -0.747270
  F       2.752695      0.833776      0.552274
  C      -1.155543      0.333370      1.367653
  C      -2.410105      0.203019      1.914966
  C      -2.904316     -1.039927      2.382750
  C      -4.248721     -1.054488      2.820901
  O      -4.866149     -2.032841      3.312388
  C      -7.161722     -4.438986      3.662305
  C      -7.632745     -5.105491      4.796799
  C      -8.956499     -4.942355      5.232519
  C      -9.504179     -5.626961      6.421559
  O     -10.693073     -5.596399      6.734035
  C      -8.531581     -6.361750      7.351702
  O      -7.371573     -6.132643      7.554104
  F      -9.175514     -7.331456      8.054512
  C      -9.826784     -4.107823      4.492827
  C      -9.362278     -3.440608      3.376056
  C      -8.025964     -3.578845      2.945236
  C      -7.539121     -2.774516      1.808315
  O      -8.245724     -2.021955      1.148119
  C      -3.531906     -4.993143      7.063342
  C      -3.688766     -5.938780      8.097643
  C      -3.572579     -5.600483      9.453288
  C      -3.811105     -6.548409     10.558273
  O      -3.789775     -6.206009     11.745547
  C      -4.079628     -8.017170     10.236567
  O      -3.872963     -8.634209      9.226793
  F      -4.585234     -8.657817     11.328360
  C      -3.240342     -4.269201      9.816340
  C      -3.009105     -3.341316      8.833716
  C      -3.143020     -3.656027      7.451923
  C      -2.675501     -2.680387      6.532618
  O      -2.754492     -2.737506      5.267700
  H      -0.134851     -2.902946      1.586061
  H      -0.799963      1.297066      1.008933
  H      -3.069198      1.070885      1.990865
  H      -4.826635     -0.119479      2.695554
  H      -6.944225     -5.752855      5.335275
  H     -10.856607     -3.996035      4.832065
  H     -10.011368     -2.769575      2.811086
  H      -6.454130     -2.872743      1.585653
  H      -3.936630     -6.965876      7.862109
  H      -3.155599     -4.019264     10.873242
  H      -2.703224     -2.326225      9.096841
  H      -2.145540     -1.809634      6.955180
  N      -5.363313     -3.309340      5.501586
  H      -6.032120     -3.233655      6.270832
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247693849546
  N      -2.548416     -3.441001      2.778602
  C      -1.619314     -4.542300      2.507889
  C      -2.103520     -5.836620      3.129377
  N      -3.571063     -5.849749      3.189996
  C      -4.216856     -5.804959      1.865175
  C      -5.689748     -5.482449      2.072671
  N      -5.827442     -4.650598      3.272322
  Mo     -4.284848     -3.894211      4.308534
  N      -3.701751     -5.314532      5.741181
  C      -3.710306     -6.751189      5.450754
  C      -4.062427     -6.979949      3.994137
  H      -4.469551     -7.276321      6.051422
  H      -2.734665     -7.190681      5.719768
  H      -5.150425     -7.027326      3.879767
  H      -3.640326     -7.930739      3.625923
  H      -6.087714     -4.979297      1.176616
  H      -6.297178     -6.395065      2.208556
  H      -3.732250     -5.014407      1.282320
  H      -4.091048     -6.764980      1.335462
  H      -0.614724     -4.337800      2.915403
  H      -1.489355     -4.661914      1.416252
  H      -1.736922     -5.920437      4.160021
  H      -1.730477     -6.709779      2.565076
  C      -2.093784     -2.246081      2.329609
  C      -0.805268     -2.081374      1.734693
  C      -0.341797     -0.854468      1.267858
  C       1.031377     -0.825172      0.719807
  O       1.791327     -1.786332      0.672556
  C       1.534162      0.482329      0.094541
  O       1.005957      1.124294     -0.762279
  F       2.776296      0.802010      0.555571
  C      -1.138124      0.315012      1.352743
  C      -2.396061      0.194373      1.894147
  C      -2.895334     -1.041472      2.375916
  C      -4.239982     -1.045760      2.811831
  O      -4.864184     -2.015513      3.313437
  C      -7.177647     -4.427962      3.649928
  C      -7.643913     -5.103854      4.780889
  C      -8.970746     -4.959378      5.213184
  C      -9.514031     -5.655103      6.397639
  O     -10.702523     -5.628068      6.713058
  C      -8.539660     -6.399961      7.317335
  O      -7.376561     -6.180944      7.513765
  F      -9.185504     -7.370271      8.018203
  C      -9.848961     -4.132452      4.473606
  C      -9.389301     -3.455533      3.360837
  C      -8.049690     -3.574912      2.933676
  C      -7.567808     -2.756632      1.805151
  O      -8.282201     -2.015246      1.140528
  C      -3.534545     -4.980092      7.066177
  C      -3.652785     -5.935177      8.099395
  C      -3.524211     -5.600648      9.454269
  C      -3.721110     -6.560849     10.558014
  O      -3.688855     -6.224408     11.746138
  C      -3.955960     -8.035155     10.232871
  O      -3.756083     -8.639823      9.214539
  F      -4.438572     -8.691290     11.325701
  C      -3.219927     -4.263870      9.821262
  C      -3.020435     -3.327229      8.840101
  C      -3.162934     -3.638632      7.458440
  C      -2.710868     -2.653855      6.541120
  O      -2.786261     -2.711834      5.276384
  H      -0.120379     -2.918153      1.629633
  H      -0.779039      1.272938      0.982249
  H      -3.053840      1.064436      1.954669
  H      -4.812972     -0.109131      2.677503
  H      -6.949490     -5.745037      5.318951
  H     -10.881188     -4.034897      4.809859
  H     -10.045021     -2.790383      2.796557
  H      -6.478591     -2.832120      1.594072
  H      -3.875609     -6.967596      7.862700
  H      -3.127622     -4.017220     10.878249
  H      -2.730800     -2.307580      9.103969
  H      -2.193190     -1.776559      6.965364
  N      -5.394412     -3.292864      5.497736
  H      -6.066098     -3.194635      6.261507
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247753741915
  N      -2.551932     -3.440406      2.796213
  C      -1.621309     -4.544187      2.541059
  C      -2.117531     -5.837395      3.156274
  N      -3.585424     -5.842925      3.202602
  C      -4.218199     -5.794775      1.872334
  C      -5.691228     -5.461185      2.064590
  N      -5.837658     -4.636904      3.268748
  Mo     -4.302545     -3.879891      4.316348
  N      -3.714004     -5.303640      5.750716
  C      -3.750559     -6.740291      5.464441
  C      -4.090182     -6.969072      4.003761
  H      -4.527867     -7.244448      6.061260
  H      -2.787771     -7.200165      5.745340
  H      -5.176876     -7.012480      3.877778
  H      -3.668784     -7.922548      3.641533
  H      -6.073388     -4.948829      1.166908
  H      -6.307235     -6.369758      2.187131
  H      -3.721659     -5.008789      1.293508
  H      -4.095256     -6.756093      1.344171
  H      -0.622481     -4.339187      2.962467
  H      -1.476146     -4.666316      1.451691
  H      -1.762075     -5.926316      4.190243
  H      -1.743711     -6.711111      2.593305
  C      -2.093192     -2.250221      2.340330
  C      -0.801139     -2.091483      1.751371
  C      -0.336447     -0.869474      1.273222
  C       1.038853     -0.844188      0.730957
  O       1.800128     -1.804848      0.695049
  C       1.543891      0.458222      0.097317
  O       1.024106      1.087917     -0.773537
  F       2.775754      0.792598      0.575789
  C      -1.133679      0.300621      1.341296
  C      -2.393212      0.186153      1.880073
  C      -2.894215     -1.044637      2.373322
  C      -4.237799     -1.042163      2.810911
  O      -4.865260     -2.005251      3.322540
  C      -7.190437     -4.416655      3.637662
  C      -7.660696     -5.092891      4.767178
  C      -8.991257     -4.956800      5.189880
  C      -9.538564     -5.655967      6.370342
  O     -10.728885     -5.631552      6.679486
  C      -8.569971     -6.412476      7.286616
  O      -7.403483     -6.209449      7.480278
  F      -9.225687     -7.377079      7.986599
  C      -9.869427     -4.135886      4.443010
  C      -9.406233     -3.458536      3.332203
  C      -8.062855     -3.570293      2.914152
  C      -7.577525     -2.750033      1.788967
  O      -8.292544     -2.020672      1.111772
  C      -3.530688     -4.972777      7.071407
  C      -3.622679     -5.935799      8.101732
  C      -3.479849     -5.606314      9.455968
  C      -3.643666     -6.576269     10.557525
  O      -3.602607     -6.245229     11.746374
  C      -3.853446     -8.053876     10.228009
  O      -3.644027     -8.651200      9.207534
  F      -4.282692     -8.729007     11.331324
  C      -3.191810     -4.267003      9.827206
  C      -3.016101     -3.322976      8.848530
  C      -3.168761     -3.629554      7.466921
  C      -2.732214     -2.637256      6.550253
  O      -2.810101     -2.694786      5.285705
  H      -0.114782     -2.928776      1.660338
  H      -0.773237      1.254285      0.961087
  H      -3.050708      1.057098      1.930014
  H      -4.807820     -0.104704      2.670722
  H      -6.966514     -5.728881      5.311326
  H     -10.904591     -4.044165      4.771767
  H     -10.062353     -2.798687      2.762163
  H      -6.484297     -2.811461      1.593729
  H      -3.833743     -6.970145      7.861304
  H      -3.090611     -4.024318     10.884248
  H      -2.736634     -2.300988      9.114361
  H      -2.222955     -1.755007      6.974358
  N      -5.419189     -3.285341      5.501187
  H      -6.095414     -3.171543      6.258581
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247835026370
  N      -2.557892     -3.442293      2.800456
  C      -1.624433     -4.542549      2.542239
  C      -2.111478     -5.836610      3.162490
  N      -3.579194     -5.850725      3.214789
  C      -4.216779     -5.808453      1.887464
  C      -5.689655     -5.475208      2.081446
  N      -5.836244     -4.647678      3.283032
  Mo     -4.301437     -3.885799      4.330715
  N      -3.700642     -5.309176      5.762591
  C      -3.722975     -6.745253      5.477803
  C      -4.071560     -6.979286      4.020098
  H      -4.486063     -7.255829      6.088305
  H      -2.751583     -7.194021      5.747434
  H      -5.158812     -7.031020      3.901437
  H      -3.644728     -7.929609      3.655888
  H      -6.072876     -4.965394      1.182477
  H      -6.305150     -6.383967      2.206166
  H      -3.723409     -5.023359      1.304646
  H      -4.093959     -6.770861      1.361278
  H      -0.624241     -4.332497      2.957914
  H      -1.484959     -4.666567      1.452372
  H      -1.752427     -5.921693      4.195398
  H      -1.734853     -6.709321      2.599775
  C      -2.105024     -2.251007      2.342427
  C      -0.815702     -2.087365      1.748463
  C      -0.358066     -0.863799      1.268005
  C       1.014833     -0.832083      0.720560
  O       1.780354     -1.789032      0.679081
  C       1.513986      0.475031      0.092282
  O       1.000160      1.095845     -0.788229
  F       2.736679      0.822041      0.585399
  C      -1.159512      0.303282      1.337844
  C      -2.416477      0.184241      1.881543
  C      -2.910329     -1.048166      2.377989
  C      -4.251037     -1.050207      2.823266
  O      -4.871918     -2.014338      3.341182
  C      -7.190142     -4.410268      3.636902
  C      -7.682557     -5.072048      4.766517
  C      -9.018559     -4.922908      5.167574
  C      -9.591130     -5.614500      6.340541
  O     -10.786445     -5.580522      6.627828
  C      -8.644168     -6.371460      7.279408
  O      -7.476423     -6.186712      7.482442
  F      -9.321603     -7.321622      7.978297
  C      -9.878545     -4.099403      4.402515
  C      -9.393911     -3.437012      3.292216
  C      -8.046550     -3.566344      2.892672
  C      -7.540024     -2.768571      1.760849
  O      -8.239786     -2.044929      1.062020
  C      -3.510691     -4.980306      7.081505
  C      -3.606471     -5.946818      8.108231
  C      -3.454554     -5.622516      9.462596
  C      -3.614500     -6.595748     10.562072
  O      -3.569421     -6.268223     11.751483
  C      -3.817494     -8.074290     10.229471
  O      -3.620225     -8.665196      9.203031
  F      -4.237610     -8.755445     11.332397
  C      -3.158550     -4.285274      9.836458
  C      -2.983730     -3.338171      8.860368
  C      -3.143819     -3.639566      7.478526
  C      -2.717797     -2.644857      6.560282
  O      -2.806785     -2.699914      5.296093
  H      -0.126045     -2.921695      1.655230
  H      -0.804140      1.257954      0.955034
  H      -3.077299      1.052564      1.933467
  H      -4.825383     -0.115149      2.684696
  H      -7.001973     -5.708980      5.326367
  H     -10.917706     -3.996392      4.714975
  H     -10.036596     -2.778138      2.705944
  H      -6.444282     -2.841474      1.582454
  H      -3.829407     -6.977943      7.861589
  H      -3.051020     -4.046305     10.893696
  H      -2.701316     -2.317660      9.128877
  H      -2.207234     -1.761882      6.981339
  N      -5.416240     -3.297531      5.519443
  H      -6.097547     -3.178451      6.271451
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247901282562
  N      -2.555504     -3.441474      2.805433
  C      -1.627080     -4.546766      2.550448
  C      -2.123104     -5.837443      3.170464
  N      -3.590928     -5.842672      3.218453
  C      -4.224226     -5.799901      1.889434
  C      -5.696617     -5.459470      2.078242
  N      -5.844108     -4.634388      3.281399
  Mo     -4.310081     -3.869768      4.328710
  N      -3.706650     -5.294077      5.764925
  C      -3.746209     -6.731040      5.483222
  C      -4.092761     -6.965859      4.024958
  H      -4.516817     -7.229528      6.093974
  H      -2.781394     -7.191502      5.756865
  H      -5.180208     -7.011008      3.903721
  H      -3.670991     -7.919601      3.663850
  H      -6.074040     -4.945482      1.179137
  H      -6.317307     -6.365417      2.197559
  H      -3.725791     -5.017892      1.306598
  H      -4.103960     -6.763685      1.365195
  H      -0.626653     -4.342297      2.968292
  H      -1.485804     -4.672017      1.460943
  H      -1.768087     -5.923202      4.204673
  H      -1.749985     -6.713020      2.609828
  C      -2.097719     -2.253178      2.344207
  C      -0.806023     -2.095591      1.753958
  C      -0.342219     -0.875448      1.270470
  C       1.033446     -0.851015      0.729690
  O       1.796888     -1.810350      0.701494
  C       1.537341      0.448857      0.090276
  O       1.018503      1.071947     -0.785932
  F       2.770331      0.784779      0.564604
  C      -1.140952      0.294156      1.333407
  C      -2.399832      0.181344      1.873394
  C      -2.899697     -1.047830      2.372911
  C      -4.240976     -1.043922      2.814155
  O      -4.866991     -2.004773      3.333913
  C      -7.198062     -4.404836      3.640426
  C      -7.687242     -5.085033      4.760346
  C      -9.024072     -4.948595      5.163288
  C      -9.596154     -5.663342      6.322845
  O     -10.789946     -5.626900      6.616175
  C      -8.654687     -6.462240      7.232625
  O      -7.484626     -6.297765      7.438966
  F      -9.340268     -7.431333      7.897056
  C      -9.887067     -4.115701      4.411481
  C      -9.405342     -3.434521      3.311323
  C      -8.057822     -3.553586      2.908616
  C      -7.554991     -2.739769      1.786872
  O      -8.256526     -2.003886      1.102622
  C      -3.510974     -4.963367      7.082219
  C      -3.597606     -5.929909      8.111430
  C      -3.438894     -5.604671      9.464133
  C      -3.586287     -6.580495     10.563371
  O      -3.536836     -6.255740     11.752851
  C      -3.781467     -8.060769     10.229191
  O      -3.578640     -8.648456      9.202270
  F      -4.204348     -8.744533     11.329067
  C      -3.147265     -4.266533      9.837512
  C      -2.982088     -3.318973      8.860327
  C      -3.147254     -3.621432      7.479286
  C      -2.729187     -2.624842      6.560165
  O      -2.819442     -2.680919      5.296530
  H      -0.118859     -2.932614      1.667225
  H      -0.781248      1.246475      0.948936
  H      -3.057663      1.052199      1.920296
  H      -4.813070     -0.108225      2.672010
  H      -7.003522     -5.726052      5.311483
  H     -10.926491     -4.021630      4.725770
  H     -10.050562     -2.769109      2.735329
  H      -6.459803     -2.809961      1.603850
  H      -3.816223     -6.961696      7.865798
  H      -3.034435     -4.027649     10.894195
  H      -2.701914     -2.297317      9.126769
  H      -2.221902     -1.739292      6.980020
  N      -5.428135     -3.282969      5.514079
  H      -6.107958     -3.141916      6.263258
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247947729787
  N      -2.552978     -3.440151      2.813210
  C      -1.632855     -4.553066      2.561904
  C      -2.141955     -5.838344      3.182099
  N      -3.609900     -5.830619      3.223346
  C      -4.236359     -5.787509      1.891744
  C      -5.707680     -5.435482      2.072237
  N      -5.856563     -4.614494      3.277548
  Mo     -4.324098     -3.844367      4.325158
  N      -3.714138     -5.270499      5.767825
  C      -3.780345     -6.708261      5.491394
  C      -4.125825     -6.944872      4.032700
  H      -4.560908     -7.188227      6.104249
  H      -2.825130     -7.186216      5.769168
  H      -5.213402     -6.979248      3.908469
  H      -3.712728     -7.904255      3.676492
  H      -6.076033     -4.915064      1.172842
  H      -6.336304     -6.337051      2.183052
  H      -3.729789     -5.010932      1.308425
  H      -4.120724     -6.753631      1.370709
  H      -0.631690     -4.357268      2.982088
  H      -1.489860     -4.680098      1.472819
  H      -1.793077     -5.924105      4.218335
  H      -1.773689     -6.718370      2.625175
  C      -2.087118     -2.256386      2.348267
  C      -0.792126     -2.108389      1.763196
  C      -0.318459     -0.893357      1.276072
  C       1.060930     -0.880156      0.744770
  O       1.820274     -1.843520      0.734284
  C       1.573562      0.409851      0.092672
  O       1.048634      1.039897     -0.775287
  F       2.819518      0.728527      0.543821
  C      -1.112375      0.280493      1.329757
  C      -2.374091      0.177365      1.863998
  C      -2.883597     -1.047001      2.367354
  C      -4.225666     -1.034270      2.801879
  O      -4.859743     -1.990463      3.323953
  C      -7.210314     -4.398064      3.644762
  C      -7.692879     -5.104682      4.751020
  C      -9.030260     -4.987732      5.157790
  C      -9.598772     -5.738317      6.296543
  O     -10.786402     -5.687979      6.611620
  C      -8.663164     -6.599781      7.155028
  O      -7.487151     -6.472466      7.352614
  F      -9.362568     -7.583465      7.782845
  C      -9.898730     -4.140131      4.428580
  C      -9.423341     -3.432328      3.342506
  C      -8.076707     -3.537470      2.932270
  C      -7.581652     -2.703541      1.822175
  O      -8.287309     -1.953271      1.157930
  C      -3.509441     -4.937323      7.081860
  C      -3.585343     -5.903841      8.114525
  C      -3.415880     -5.577707      9.464638
  C      -3.549059     -6.556101     10.563996
  O      -3.496353     -6.233792     11.753156
  C      -3.732744     -8.039414     10.229274
  O      -3.517555     -8.624858      9.203997
  F      -4.158956     -8.725000     11.326012
  C      -3.127169     -4.238928      9.837329
  C      -2.974254     -3.291081      8.858653
  C      -3.148249     -3.594372      7.478881
  C      -2.743540     -2.594229      6.558378
  O      -2.839672     -2.650496      5.295902
  H      -0.109579     -2.949993      1.684874
  H      -0.745745      1.229184      0.943059
  H      -3.027081      1.052191      1.903591
  H      -4.794481     -0.097804      2.654124
  H      -7.003841     -5.751518      5.288573
  H     -10.938053     -4.059409      4.746805
  H     -10.073498     -2.758454      2.782097
  H      -6.488215     -2.772288      1.628701
  H      -3.802561     -6.935646      7.869691
  H      -3.006401     -4.000165     10.893132
  H      -2.696386     -2.268063      9.122253
  H      -2.240926     -1.704745      6.975937
  N      -5.447725     -3.262137      5.505613
  H      -6.126837     -3.081679      6.246421
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.247972734502
  N      -2.553863     -3.441623      2.807880
  C      -1.632207     -4.551358      2.549164
  C      -2.133544     -5.838654      3.171100
  N      -3.601496     -5.837364      3.218203
  C      -4.233174     -5.796193      1.888899
  C      -5.704972     -5.450335      2.074710
  N      -5.852386     -4.626530      3.278070
  Mo     -4.317624     -3.855723      4.323835
  N      -3.704524     -5.280977      5.764502
  C      -3.758013     -6.718683      5.485414
  C      -4.109087     -6.954945      4.028349
  H      -4.530369     -7.208302      6.100952
  H      -2.796545     -7.187788      5.756859
  H      -5.197054     -6.993138      3.909148
  H      -3.693736     -7.912126      3.668870
  H      -6.079340     -4.934373      1.175203
  H      -6.329274     -6.354377      2.190398
  H      -3.732238     -5.017049      1.304102
  H      -4.115070     -6.761575      1.367064
  H      -0.628939     -4.354024      2.963554
  H      -1.495430     -4.676216      1.459003
  H      -1.780090     -5.922371      4.205977
  H      -1.763581     -6.717184      2.612958
  C      -2.091906     -2.254559      2.347112
  C      -0.798607     -2.101113      1.759799
  C      -0.327912     -0.882707      1.278231
  C       1.050585     -0.864437      0.744616
  O       1.811742     -1.826265      0.728844
  C       1.559292      0.429427      0.096991
  O       1.029738      1.063762     -0.765052
  F       2.806416      0.747512      0.545068
  C      -1.123850      0.289365      1.339603
  C      -2.384701      0.180817      1.874886
  C      -2.891015     -1.047061      2.372712
  C      -4.233383     -1.039978      2.806932
  O      -4.864114     -2.000497      3.324777
  C      -7.205848     -4.405428      3.643464
  C      -7.692241     -5.099777      4.755974
  C      -9.029415     -4.972052      5.160904
  C      -9.600501     -5.705013      6.309825
  O     -10.789698     -5.655598      6.618137
  C      -8.662344     -6.538997      7.192586
  O      -7.488585     -6.396023      7.393180
  F      -9.356075     -7.513827      7.839597
  C      -9.894485     -4.129719      4.422167
  C      -9.415501     -3.434478      3.329659
  C      -8.068819     -3.547991      2.922750
  C      -7.569595     -2.724447      1.806511
  O      -8.272419     -1.978581      1.134437
  C      -3.504920     -4.948058      7.080031
  C      -3.588930     -5.913491      8.112521
  C      -3.424638     -5.587075      9.463412
  C      -3.569329     -6.562740     10.563524
  O      -3.520863     -6.238304     11.752476
  C      -3.764292     -8.044885     10.230938
  O      -3.552188     -8.634401      9.207189
  F      -4.196524     -8.725123     11.328640
  C      -3.130592     -4.249274      9.835765
  C      -2.970229     -3.302677      8.857119
  C      -3.141593     -3.605861      7.477043
  C      -2.734967     -2.606154      6.556814
  O      -2.832853     -2.660906      5.294405
  H      -0.114974     -2.941221      1.675083
  H      -0.759706      1.240806      0.957369
  H      -3.039593      1.053984      1.919426
  H      -4.805325     -0.104919      2.662170
  H      -7.006663     -5.745131      5.299721
  H     -10.933719     -4.041664      4.738810
  H     -10.062443     -2.763646      2.761923
  H      -6.475956     -2.796749      1.615876
  H      -3.810382     -6.944483      7.867266
  H      -3.012819     -4.010204     10.891839
  H      -2.689773     -2.280469      9.121135
  H      -2.230534     -1.717759      6.974511
  N      -5.439009     -3.275439      5.507842
  H      -6.116470     -3.102013      6.252109
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248001183062
  N      -2.555908     -3.442812      2.810379
  C      -1.634889     -4.552403      2.549755
  C      -2.135842     -5.839841      3.171353
  N      -3.603832     -5.839124      3.217249
  C      -4.234170     -5.798915      1.887531
  C      -5.706085     -5.452396      2.070955
  N      -5.855371     -4.628596      3.273829
  Mo     -4.321617     -3.855441      4.322485
  N      -3.701859     -5.281240      5.763832
  C      -3.758561     -6.718830      5.485281
  C      -4.111424     -6.955722      4.028548
  H      -4.531130     -7.206802      6.102029
  H      -2.797638     -7.189847      5.755431
  H      -5.199334     -6.992971      3.909997
  H      -3.697173     -7.913625      3.669572
  H      -6.078538     -4.936920      1.170337
  H      -6.330699     -6.356397      2.185522
  H      -3.732315     -5.020636      1.302393
  H      -4.116044     -6.764759      1.366450
  H      -0.631121     -4.355779      2.963294
  H      -1.499080     -4.676222      1.459346
  H      -1.783219     -5.922780      4.206522
  H      -1.764782     -6.718252      2.613743
  C      -2.093411     -2.255209      2.351496
  C      -0.799760     -2.101273      1.765361
  C      -0.328133     -0.882282      1.286038
  C       1.050916     -0.863795      0.753988
  O       1.811734     -1.826035      0.738467
  C       1.560279      0.430330      0.107541
  O       1.028833      1.068606     -0.750520
  F       2.810246      0.743686      0.550925
  C      -1.124062      0.289893      1.348614
  C      -2.385474      0.180803      1.882194
  C      -2.892687     -1.047797      2.377708
  C      -4.235558     -1.041695      2.809208
  O      -4.867004     -2.003328      3.325165
  C      -7.209021     -4.408184      3.637833
  C      -7.695824     -5.097173      4.753675
  C      -9.033092     -4.967139      5.157601
  C      -9.603670     -5.692099      6.311956
  O     -10.792641     -5.641270      6.620152
  C      -8.664636     -6.519319      7.200786
  O      -7.490031     -6.376852      7.397205
  F      -9.358428     -7.486514      7.858656
  C      -9.898640     -4.129661      4.414130
  C      -9.419592     -3.439951      3.318203
  C      -8.072518     -3.554183      2.913318
  C      -7.572826     -2.733854      1.794755
  O      -8.276420     -1.994520      1.116357
  C      -3.500833     -4.948789      7.078239
  C      -3.582171     -5.915112      8.110726
  C      -3.416167     -5.589064      9.461292
  C      -3.559607     -6.564991     10.561538
  O      -3.508189     -6.240775     11.750229
  C      -3.749189     -8.048075     10.229193
  O      -3.536284     -8.636903      9.205260
  F      -4.176093     -8.729534     11.328035
  C      -3.121915     -4.251323      9.834024
  C      -2.964436     -3.304164      8.855516
  C      -3.139043     -3.606373      7.475688
  C      -2.737921     -2.604080      6.555523
  O      -2.840429     -2.657294      5.293637
  H      -0.116494     -2.941623      1.679890
  H      -0.759342      1.241792      0.968159
  H      -3.040303      1.053996      1.927101
  H      -4.808147     -0.107197      2.664249
  H      -7.010783     -5.739905      5.300955
  H     -10.938002     -4.040231      4.729988
  H     -10.066549     -2.772467      2.746523
  H      -6.478278     -2.802586      1.608290
  H      -3.803578     -6.946189      7.864782
  H      -3.002289     -4.012671     10.889956
  H      -2.684673     -2.281747      9.119521
  H      -2.234493     -1.714826      6.972613
  N      -5.445182     -3.280996      5.506896
  H      -6.122643     -3.096181      6.248414
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248043179059
  N      -2.560385     -3.445666      2.816531
  C      -1.642086     -4.556133      2.551144
  C      -2.143460     -5.843439      3.171929
  N      -3.611378     -5.842058      3.215312
  C      -4.238622     -5.803305      1.884749
  C      -5.710461     -5.453551      2.063011
  N      -5.862849     -4.630492      3.265417
  Mo     -4.330630     -3.851990      4.319283
  N      -3.695600     -5.279159      5.762683
  C      -3.762404     -6.716551      5.485677
  C      -4.121022     -6.954725      4.030010
  H      -4.536126     -7.199626      6.105008
  H      -2.803463     -7.193499      5.752483
  H      -5.209230     -6.987268      3.913964
  H      -3.711935     -7.915540      3.672523
  H      -6.077906     -4.938031      1.160252
  H      -6.336777     -6.356806      2.174518
  H      -3.733580     -5.027681      1.298812
  H      -4.121790     -6.770281      1.365239
  H      -0.636860     -4.362328      2.962450
  H      -1.508905     -4.677503      1.460109
  H      -1.792413     -5.924973      4.207624
  H      -1.770888     -6.721949      2.615424
  C      -2.095814     -2.257324      2.360896
  C      -0.801611     -2.103654      1.776631
  C      -0.326733     -0.883856      1.302080
  C       1.053250     -0.866878      0.772615
  O       1.812880     -1.830463      0.760209
  C       1.567018      0.427898      0.131273
  O       1.031951      1.079491     -0.714683
  F       2.824872      0.725604      0.562832
  C      -1.121244      0.289436      1.368105
  C      -2.383779      0.180456      1.898405
  C      -2.894224     -1.049267      2.388727
  C      -4.238131     -1.043980      2.814220
  O      -4.872265     -2.007594      3.325626
  C      -7.216415     -4.411935      3.627959
  C      -7.703052     -5.094193      4.748271
  C      -9.040779     -4.963515      5.150139
  C      -9.609847     -5.678252      6.311855
  O     -10.797951     -5.624394      6.621615
  C      -8.669810     -6.499747      7.206209
  O      -7.493386     -6.361668      7.395372
  F      -9.365295     -7.454754      7.879171
  C      -9.908388     -4.134277      4.400064
  C      -9.430242     -3.451783      3.299232
  C      -8.082275     -3.564717      2.897716
  C      -7.582941     -2.748109      1.775963
  O      -8.289044     -2.021621      1.086501
  C      -3.489774     -4.946893      7.074335
  C      -3.563177     -5.914363      8.107919
  C      -3.391256     -5.588276      9.457174
  C      -3.528134     -6.565186     10.558019
  O      -3.484499     -6.239517     11.746107
  C      -3.717357     -8.048984     10.226382
  O      -3.502896     -8.638632      9.203469
  F      -4.147849     -8.728148     11.324913
  C      -3.097992     -4.250182      9.829888
  C      -2.949097     -3.302252      8.850914
  C      -3.131894     -3.603475      7.472019
  C      -2.743916     -2.595784      6.551537
  O      -2.857531     -2.646031      5.291064
  H      -0.120079     -2.945157      1.688957
  H      -0.754273      1.242050      0.991872
  H      -3.037406      1.054476      1.944707
  H      -4.811141     -0.110054      2.669234
  H      -7.018155     -5.732445      5.300637
  H     -10.948187     -4.044803      4.714433
  H     -10.078327     -2.790680      2.721418
  H      -6.486409     -2.807402      1.597973
  H      -3.783216     -6.945898      7.862042
  H      -2.972805     -4.011849     10.885181
  H      -2.671165     -2.279045      9.113914
  H      -2.241867     -1.704852      6.966694
  N      -5.458787     -3.290103      5.504290
  H      -6.135874     -3.071297      6.236633
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248070553933
  N      -2.562163     -3.447120      2.819183
  C      -1.645794     -4.558538      2.550417
  C      -2.147170     -5.845738      3.171182
  N      -3.614920     -5.843566      3.214618
  C      -4.241583     -5.805439      1.883983
  C      -5.713199     -5.453883      2.060909
  N      -5.865599     -4.630260      3.262786
  Mo     -4.333275     -3.850337      4.317689
  N      -3.693796     -5.277454      5.762457
  C      -3.763172     -6.714869      5.486162
  C      -4.126115     -6.953566      4.031522
  H      -4.536265     -7.197453      6.106517
  H      -2.804142     -7.192882      5.750600
  H      -5.214871     -6.982315      3.918199
  H      -3.721334     -7.916463      3.674585
  H      -6.078848     -4.938683      1.157228
  H      -6.340421     -6.356528      2.172301
  H      -3.735161     -5.031209      1.297351
  H      -4.125781     -6.772983      1.365225
  H      -0.639420     -4.366475      2.959641
  H      -1.515013     -4.678599      1.458937
  H      -1.795600     -5.926655      4.206706
  H      -1.774420     -6.724329      2.614873
  C      -2.096256     -2.258460      2.364779
  C      -0.802406     -2.105667      1.779975
  C      -0.325112     -0.885416      1.308592
  C       1.054784     -0.870529      0.778784
  O       1.810632     -1.837173      0.762062
  C       1.570461      0.423351      0.137125
  O       1.030880      1.083520     -0.699362
  F       2.835788      0.708927      0.554814
  C      -1.117429      0.289193      1.378522
  C      -2.380188      0.180877      1.908289
  C      -2.893009     -1.049368      2.395033
  C      -4.237493     -1.043606      2.817987
  O      -4.873789     -2.008189      3.325521
  C      -7.218741     -4.411146      3.625389
  C      -7.705275     -5.093873      4.745418
  C      -9.043486     -4.965530      5.145919
  C      -9.612729     -5.681550      6.306875
  O     -10.800687     -5.627169      6.617002
  C      -8.673193     -6.504098      7.201011
  O      -7.497415     -6.364943      7.393021
  F      -9.369311     -7.460393      7.871427
  C      -9.911938     -4.137704      4.395139
  C      -9.433943     -3.454332      3.294650
  C      -8.085379     -3.565163      2.894504
  C      -7.586103     -2.746998      1.773744
  O      -8.293046     -2.023262      1.082316
  C      -3.487244     -4.944408      7.073468
  C      -3.558573     -5.911277      8.108105
  C      -3.386246     -5.584074      9.456842
  C      -3.523603     -6.560630     10.558160
  O      -3.473358     -6.235418     11.745927
  C      -3.701661     -8.045922     10.226511
  O      -3.478575     -8.634468      9.204942
  F      -4.128451     -8.727952     11.324730
  C      -3.093279     -4.245766      9.828919
  C      -2.946259     -3.298340      8.849161
  C      -3.130835     -3.600364      7.470675
  C      -2.746262     -2.591674      6.549816
  O      -2.863466     -2.641105      5.289851
  H      -0.122536     -2.948148      1.689304
  H      -0.748648      1.242272      1.005414
  H      -3.032294      1.055912      1.956933
  H      -4.809473     -0.108947      2.674272
  H      -7.020123     -5.731559      5.298182
  H     -10.952149     -4.050001      4.708552
  H     -10.082612     -2.794413      2.716155
  H      -6.488801     -2.802382      1.598865
  H      -3.776920     -6.943367      7.863564
  H      -2.967210     -4.006795     10.883949
  H      -2.668695     -2.274804      9.111282
  H      -2.243571     -1.700752      6.964194
  N      -5.463110     -3.291969      5.502622
  H      -6.138680     -3.056038      6.230873
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248096158034
  N      -2.564133     -3.447999      2.822244
  C      -1.647932     -4.559823      2.553079
  C      -2.149586     -5.847500      3.172796
  N      -3.617112     -5.844790      3.215758
  C      -4.242995     -5.806537      1.884913
  C      -5.714264     -5.452794      2.060636
  N      -5.866514     -4.628908      3.262427
  Mo     -4.334349     -3.849124      4.318241
  N      -3.694233     -5.276323      5.763876
  C      -3.765092     -6.713730      5.488088
  C      -4.130413     -6.952572      4.033974
  H      -4.538239     -7.195960      6.108689
  H      -2.806162     -7.192434      5.751538
  H      -5.219557     -6.977981      3.922394
  H      -3.729257     -7.917278      3.677715
  H      -6.078098     -4.937387      1.156399
  H      -6.342602     -6.354633      2.172026
  H      -3.734896     -5.033558      1.298056
  H      -4.128472     -6.774479      1.366560
  H      -0.641706     -4.367794      2.962612
  H      -1.516866     -4.679141      1.461574
  H      -1.797792     -5.929165      4.208165
  H      -1.776448     -6.725595      2.615898
  C      -2.097726     -2.259594      2.366786
  C      -0.804425     -2.108119      1.780827
  C      -0.326083     -0.888155      1.309373
  C       1.053206     -0.875294      0.777834
  O       1.807448     -1.843233      0.760398
  C       1.571715      0.418805      0.138847
  O       1.032773      1.084229     -0.693868
  F       2.839084      0.698351      0.554726
  C      -1.116739      0.287383      1.380727
  C      -2.379271      0.180195      1.911398
  C      -2.893190     -1.049694      2.397757
  C      -4.237682     -1.042530      2.821005
  O      -4.875422     -2.006833      3.327137
  C      -7.219565     -4.408197      3.623983
  C      -7.706715     -5.091202      4.743630
  C      -9.045640     -4.965329      5.141997
  C      -9.615941     -5.684332      6.300493
  O     -10.804798     -5.632712      6.607994
  C      -8.677268     -6.507745      7.194406
  O      -7.502612     -6.366428      7.390870
  F      -9.373455     -7.468700      7.858432
  C      -9.914150     -4.138408      4.390009
  C      -9.435442     -3.454128      3.290356
  C      -8.086127     -3.563399      2.891813
  C      -7.586064     -2.744021      1.772376
  O      -8.293043     -2.022444      1.078750
  C      -3.486262     -4.942981      7.074457
  C      -3.553512     -5.910176      8.109125
  C      -3.380476     -5.582706      9.457644
  C      -3.513702     -6.560522     10.558610
  O      -3.463522     -6.235907     11.746416
  C      -3.684228     -8.046485     10.225947
  O      -3.455976     -8.633309      9.204633
  F      -4.110892     -8.731213     11.322712
  C      -3.091239     -4.243742      9.829996
  C      -2.947306     -3.295827      8.850187
  C      -3.132154     -3.598267      7.471802
  C      -2.749081     -2.589136      6.550933
  O      -2.866676     -2.638271      5.291020
  H      -0.125344     -2.951077      1.688948
  H      -0.747017      1.240258      1.008080
  H      -3.030325      1.055961      1.961059
  H      -4.808012     -0.106663      2.678511
  H      -7.021385     -5.728049      5.297256
  H     -10.954966     -4.052359      4.701807
  H     -10.084237     -2.794877      2.711270
  H      -6.487916     -2.796081      1.601242
  H      -3.768063     -6.943139      7.865377
  H      -2.964925     -4.004618     10.884963
  H      -2.671645     -2.271785      9.112284
  H      -2.246574     -1.698146      6.965390
  N      -5.465229     -3.290889      5.502190
  H      -6.140566     -3.039387      6.225307
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248182289418
  N      -2.575381     -3.451975      2.839637
  C      -1.659673     -4.565093      2.567033
  C      -2.160954     -5.855932      3.181019
  N      -3.627244     -5.852108      3.221648
  C      -4.249224     -5.814206      1.889993
  C      -5.718572     -5.449150      2.059116
  N      -5.870594     -4.623796      3.260070
  Mo     -4.340100     -3.843162      4.321728
  N      -3.693489     -5.271274      5.771327
  C      -3.770290     -6.708728      5.497759
  C      -4.149750     -6.948597      4.047047
  H      -4.540802     -7.189836      6.122737
  H      -2.810536     -7.189920      5.753413
  H      -5.240597     -6.956791      3.945733
  H      -3.767341     -7.922189      3.693717
  H      -6.073513     -4.933071      1.151919
  H      -6.352669     -6.346910      2.170260
  H      -3.733136     -5.047826      1.301305
  H      -4.141039     -6.784419      1.374214
  H      -0.654033     -4.372886      2.977568
  H      -1.527995     -4.679702      1.475215
  H      -1.808185     -5.941276      4.215650
  H      -1.784872     -6.730844      2.620759
  C      -2.106474     -2.264070      2.380679
  C      -0.815778     -2.118411      1.789636
  C      -0.331495     -0.899219      1.320149
  C       1.045496     -0.895543      0.782463
  O       1.785878     -1.874027      0.747311
  C       1.572279      0.396154      0.145316
  O       1.029157      1.083735     -0.666491
  F       2.855308      0.644071      0.533743
  C      -1.114195      0.280659      1.399294
  C      -2.375878      0.178406      1.933435
  C      -2.895601     -1.050340      2.416117
  C      -4.240199     -1.036927      2.839668
  O      -4.885266     -2.000593      3.337625
  C      -7.223690     -4.395952      3.615053
  C      -7.715617     -5.076328      4.734814
  C      -9.058151     -4.959114      5.121491
  C      -9.634979     -5.688157      6.269997
  O     -10.827601     -5.646486      6.565062
  C      -8.701992     -6.516167      7.164686
  O      -7.533059     -6.365700      7.383455
  F      -9.399395     -7.497699      7.798378
  C      -9.925210     -4.137371      4.361009
  C      -9.441564     -3.453400      3.263396
  C      -8.088760     -3.558641      2.873545
  C      -7.583663     -2.740320      1.756015
  O      -8.288903     -2.029307      1.049874
  C      -3.478013     -4.936956      7.079394
  C      -3.524378     -5.906704      8.113621
  C      -3.346639     -5.579017      9.460990
  C      -3.456739     -6.564030     10.559313
  O      -3.415822     -6.242872     11.747660
  C      -3.595976     -8.052314     10.220822
  O      -3.341446     -8.630950      9.201561
  F      -4.028700     -8.748310     11.308635
  C      -3.076332     -4.237203      9.835904
  C      -2.949342     -3.286005      8.856700
  C      -3.136487     -3.589131      7.478720
  C      -2.764705     -2.575684      6.558466
  O      -2.885422     -2.622377      5.299087
  H      -0.140735     -2.963694      1.691069
  H      -0.739680      1.232927      1.030134
  H      -3.021856      1.057624      1.988355
  H      -4.802789     -0.095419      2.703826
  H      -7.030572     -5.707430      5.295633
  H     -10.969004     -4.056881      4.664056
  H     -10.089759     -2.798828      2.678449
  H      -6.482132     -2.780556      1.601982
  H      -3.721666     -6.943304      7.872026
  H      -2.948043     -3.998214     10.890654
  H      -2.684386     -2.259358      9.119446
  H      -2.265777     -1.682948      6.973631
  N      -5.477619     -3.288085      5.500298
  H      -6.151718     -2.950272      6.187861
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248231470674
  N      -2.582181     -3.455495      2.843484
  C      -1.665417     -4.567732      2.568203
  C      -2.162964     -5.860733      3.180836
  N      -3.628685     -5.859353      3.222514
  C      -4.251014     -5.823543      1.891308
  C      -5.719614     -5.455190      2.059023
  N      -5.870899     -4.627585      3.258630
  Mo     -4.341009     -3.846042      4.321921
  N      -3.689768     -5.273075      5.772445
  C      -3.765141     -6.711015      5.499913
  C      -4.151794     -6.952184      4.051520
  H      -4.531427     -7.193037      6.129364
  H      -2.803240     -7.190606      5.750628
  H      -5.243207     -6.954633      3.955802
  H      -3.776056     -7.928599      3.698616
  H      -6.072850     -4.940413      1.150468
  H      -6.355456     -6.351518      2.171788
  H      -3.733848     -5.059603      1.300322
  H      -4.144504     -6.795094      1.377600
  H      -0.659693     -4.373801      2.977578
  H      -1.535238     -4.680263      1.476042
  H      -1.808422     -5.946927      4.214740
  H      -1.784935     -6.733636      2.618633
  C      -2.114093     -2.266801      2.383516
  C      -0.825201     -2.121740      1.789165
  C      -0.340073     -0.902213      1.320448
  C       1.035274     -0.900695      0.778564
  O       1.777711     -1.878017      0.750586
  C       1.570583      0.395648      0.158245
  O       1.031824      1.099809     -0.642209
  F       2.854653      0.630776      0.551796
  C      -1.120544      0.278572      1.404711
  C      -2.381233      0.176696      1.941382
  C      -2.901644     -1.052375      2.422373
  C      -4.245755     -1.037775      2.847486
  O      -4.892338     -2.002024      3.342256
  C      -7.224067     -4.395371      3.610109
  C      -7.720279     -5.070728      4.731247
  C      -9.063812     -4.950677      5.113086
  C      -9.644408     -5.676376      6.261645
  O     -10.837701     -5.634108      6.553363
  C      -8.712533     -6.496891      7.164506
  O      -7.547112     -6.335770      7.393217
  F      -9.407186     -7.483969      7.793015
  C      -9.927707     -4.130576      4.347081
  C      -9.439621     -3.450541      3.249141
  C      -8.085594     -3.558677      2.863939
  C      -7.575210     -2.742547      1.747264
  O      -8.276870     -2.032729      1.036384
  C      -3.471759     -4.938021      7.079717
  C      -3.510289     -5.908637      8.113782
  C      -3.333301     -5.580377      9.460915
  C      -3.437429     -6.567106     10.558361
  O      -3.397241     -6.247621     11.746976
  C      -3.566690     -8.056103     10.218084
  O      -3.300730     -8.632412      9.200497
  F      -4.002315     -8.755280     11.302645
  C      -3.070818     -4.237422      9.836747
  C      -2.950080     -3.285109      8.857833
  C      -3.137021     -3.588643      7.479952
  C      -2.771631     -2.572841      6.559960
  O      -2.892445     -2.619211      5.300747
  H      -0.151274     -2.967330      1.686470
  H      -0.745611      1.231199      1.037034
  H      -3.026034      1.056569      1.999336
  H      -4.806348     -0.094549      2.715573
  H      -7.037390     -5.700165      5.296523
  H     -10.972381     -4.048092      4.646582
  H     -10.085019     -2.796442      2.660572
  H      -6.472994     -2.784006      1.598268
  H      -3.700665     -6.946550      7.872263
  H      -2.943427     -3.998236     10.891555
  H      -2.690649     -2.257124      9.120842
  H      -2.277335     -1.677606      6.975457
  N      -5.481340     -3.292834      5.499261
  H      -6.152566     -2.923309      6.173236
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248273719203
  N      -2.586431     -3.456686      2.844986
  C      -1.666977     -4.567050      2.570203
  C      -2.160658     -5.861971      3.181935
  N      -3.626265     -5.864390      3.223585
  C      -4.248626     -5.830534      1.892438
  C      -5.716907     -5.461292      2.059131
  N      -5.868198     -4.631717      3.257450
  Mo     -4.340195     -3.850641      4.323133
  N      -3.688343     -5.276438      5.773026
  C      -3.760250     -6.714803      5.500951
  C      -4.147943     -6.957138      4.053432
  H      -4.523716     -7.197494      6.133282
  H      -2.796779     -7.192096      5.750220
  H      -5.239342     -6.959148      3.958718
  H      -3.772683     -7.933721      3.700501
  H      -6.070077     -4.947677      1.149886
  H      -6.353501     -6.356953      2.173141
  H      -3.731679     -5.067622      1.299971
  H      -4.142076     -6.803001      1.380460
  H      -0.662191     -4.369868      2.980291
  H      -1.536091     -4.679092      1.478129
  H      -1.805762     -5.948763      4.215615
  H      -1.780389     -6.733058      2.618400
  C      -2.119619     -2.267136      2.384991
  C      -0.831521     -2.121231      1.789337
  C      -0.347342     -0.901262      1.320388
  C       1.027334     -0.898920      0.777156
  O       1.769266     -1.876580      0.745053
  C       1.562561      0.398913      0.160114
  O       1.024284      1.104457     -0.639468
  F       2.846229      0.633890      0.555418
  C      -1.128206      0.279054      1.405952
  C      -2.388208      0.176324      1.944151
  C      -2.907404     -1.053128      2.425351
  C      -4.250708     -1.038600      2.853119
  O      -4.896704     -2.002943      3.348189
  C      -7.221943     -4.397337      3.605756
  C      -7.721593     -5.067881      4.728328
  C      -9.064832     -4.940889      5.109013
  C      -9.647124     -5.659118      6.261255
  O     -10.839941     -5.613553      6.553482
  C      -8.715419     -6.474651      7.169234
  O      -7.551739     -6.306842      7.401904
  F      -9.407710     -7.463203      7.797869
  C      -9.925338     -4.120322      4.339946
  C      -9.433907     -3.445442      3.240484
  C      -8.079912     -3.559200      2.857004
  C      -7.565752     -2.747760      1.738556
  O      -8.263813     -2.034675      1.027411
  C      -3.469884     -4.941580      7.080288
  C      -3.505277     -5.913357      8.113432
  C      -3.329377     -5.585667      9.460882
  C      -3.430612     -6.573211     10.557471
  O      -3.390566     -6.254984     11.746507
  C      -3.558988     -8.062119     10.216229
  O      -3.289207     -8.638119      9.199367
  F      -3.998230     -8.761321     11.299047
  C      -3.071058     -4.242175      9.837689
  C      -2.953222     -3.288743      8.859581
  C      -3.138886     -3.591621      7.481439
  C      -2.776261     -2.574084      6.562173
  O      -2.894169     -2.620966      5.302654
  H      -0.157151     -2.966304      1.685457
  H      -0.754401      1.231953      1.037836
  H      -3.033450      1.055800      2.002996
  H      -4.811030     -0.094921      2.723236
  H      -7.041025     -5.697433      5.296205
  H     -10.969892     -4.033070      4.638635
  H     -10.076363     -2.790623      2.649450
  H      -6.464215     -2.796665      1.587744
  H      -3.693264     -6.951501      7.870332
  H      -2.944772     -4.003359     10.892712
  H      -2.697369     -2.260054      9.123393
  H      -2.287398     -1.676291      6.978659
  N      -5.482814     -3.297727      5.499668
  H      -6.152065     -2.919102      6.170917
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248375141722
  N      -2.601859     -3.462129      2.859427
  C      -1.677565     -4.569530      2.584961
  C      -2.164816     -5.869530      3.191067
  N      -3.629725     -5.878178      3.229190
  C      -4.248429     -5.849358      1.897317
  C      -5.715209     -5.471297      2.056363
  N      -5.868328     -4.638159      3.251978
  Mo     -4.346155     -3.854800      4.326796
  N      -3.682993     -5.279388      5.777966
  C      -3.759278     -6.718703      5.508947
  C      -4.153745     -6.964743      4.064187
  H      -4.519367     -7.196077      6.149478
  H      -2.795612     -7.198226      5.753621
  H      -5.245406     -6.958500      3.973467
  H      -3.786971     -7.945654      3.714036
  H      -6.061570     -4.958359      1.144052
  H      -6.357699     -6.362915      2.169375
  H      -3.726797     -5.092839      1.300725
  H      -4.145204     -6.825325      1.391130
  H      -0.675295     -4.367077      2.998460
  H      -1.543526     -4.677728      1.493026
  H      -1.811194     -5.959214      4.224736
  H      -1.778262     -6.735662      2.623973
  C      -2.135656     -2.271058      2.398499
  C      -0.848680     -2.125918      1.801770
  C      -0.362974     -0.906108      1.332145
  C       1.011232     -0.906360      0.788689
  O       1.749010     -1.887534      0.751877
  C       1.550147      0.391373      0.175421
  O       1.009176      1.109246     -0.611566
  F       2.840827      0.611522      0.556857
  C      -1.142889      0.274560      1.419311
  C      -2.402291      0.172498      1.958878
  C      -2.922264     -1.056797      2.440030
  C      -4.264254     -1.039961      2.870465
  O      -4.912134     -2.003955      3.364787
  C      -7.223524     -4.397480      3.590166
  C      -7.734979     -5.057386      4.714210
  C      -9.079646     -4.917795      5.085387
  C      -9.671738     -5.622194      6.240951
  O     -10.863651     -5.563347      6.532178
  C      -8.748045     -6.437042      7.159045
  O      -7.588870     -6.262376      7.407647
  F      -9.443503     -7.429551      7.777656
  C      -9.930238     -4.096819      4.306078
  C      -9.427430     -3.432862      3.205551
  C      -8.071802     -3.557848      2.831837
  C      -7.545416     -2.756592      1.711594
  O      -8.233567     -2.039845      0.994530
  C      -3.457060     -4.944528      7.082476
  C      -3.470336     -5.920417      8.114085
  C      -3.291175     -5.593738      9.460837
  C      -3.369846     -6.586475     10.554472
  O      -3.328899     -6.273140     11.744356
  C      -3.475949     -8.076993     10.208922
  O      -3.184545     -8.646928      9.194715
  F      -3.918768     -8.782922     11.285092
  C      -3.052308     -4.247658      9.841180
  C      -2.954781     -3.290084      8.865152
  C      -3.142856     -3.591444      7.487109
  C      -2.798912     -2.565259      6.570149
  O      -2.914843     -2.611813      5.310784
  H      -0.174657     -2.971009      1.696784
  H      -0.769127      1.227310      1.050970
  H      -3.046772      1.052438      2.018637
  H      -4.822599     -0.094722      2.744681
  H      -7.061669     -5.686301      5.291096
  H     -10.976004     -4.000710      4.597896
  H     -10.061623     -2.777873      2.605755
  H      -6.444188     -2.817714      1.564357
  H      -3.643662     -6.960480      7.867494
  H      -2.924061     -4.010038     10.896190
  H      -2.713578     -2.258164      9.130258
  H      -2.326778     -1.659341      6.988608
  N      -5.498577     -3.309664      5.498952
  H      -6.163343     -2.865743      6.133598
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248455660677
  N      -2.615014     -3.467111      2.864690
  C      -1.685119     -4.570018      2.587215
  C      -2.159603     -5.874982      3.192413
  N      -3.624023     -5.894785      3.233412
  C      -4.245247     -5.874189      1.903266
  C      -5.710451     -5.491007      2.061812
  N      -5.859588     -4.648715      3.251319
  Mo     -4.340590     -3.865359      4.330043
  N      -3.673065     -5.285677      5.782024
  C      -3.740002     -6.726566      5.515197
  C      -4.142935     -6.978099      4.074865
  H      -4.489481     -7.206953      6.165435
  H      -2.770552     -7.198498      5.752129
  H      -5.235206     -6.969310      3.990291
  H      -3.779950     -7.960869      3.725912
  H      -6.057851     -4.983229      1.146861
  H      -6.356340     -6.379455      2.181425
  H      -3.723996     -5.123260      1.299253
  H      -4.144722     -6.854047      1.404014
  H      -0.683586     -4.360385      2.998665
  H      -1.553496     -4.675789      1.494862
  H      -1.802557     -5.964164      4.224806
  H      -1.766819     -6.736163      2.621944
  C      -2.152345     -2.272909      2.403278
  C      -0.868415     -2.125978      1.802012
  C      -0.384052     -0.905261      1.331569
  C       0.988015     -0.905887      0.783829
  O       1.722138     -1.889932      0.737635
  C       1.526059      0.392113      0.171327
  O       0.978814      1.118673     -0.603567
  F       2.823745      0.601522      0.534785
  C      -1.164410      0.274508      1.423487
  C      -2.421580      0.170712      1.967870
  C      -2.939165     -1.059460      2.449487
  C      -4.278662     -1.042295      2.887340
  O      -4.924386     -2.006731      3.383728
  C      -7.214868     -4.398313      3.583461
  C      -7.739047     -5.056796      4.702369
  C      -9.082355     -4.897711      5.070650
  C      -9.684945     -5.596335      6.224074
  O     -10.873479     -5.517314      6.521859
  C      -8.773289     -6.435469      7.133709
  O      -7.618552     -6.263135      7.402407
  F      -9.475498     -7.442698      7.719204
  C      -9.918860     -4.060228      4.294416
  C      -9.403531     -3.398877      3.198141
  C      -8.049267     -3.542892      2.827147
  C      -7.510252     -2.748187      1.707712
  O      -8.184660     -2.006633      1.003046
  C      -3.447858     -4.948607      7.086566
  C      -3.455804     -5.924293      8.119039
  C      -3.279257     -5.596381      9.465666
  C      -3.352894     -6.589673     10.557995
  O      -3.311234     -6.279328     11.748696
  C      -3.455986     -8.080311     10.210255
  O      -3.139961     -8.650510      9.203595
  F      -3.924682     -8.784380     11.275888
  C      -3.049251     -4.248714      9.846068
  C      -2.958668     -3.290924      8.869912
  C      -3.143476     -3.593474      7.491605
  C      -2.808343     -2.563476      6.575864
  O      -2.917991     -2.611999      5.315931
  H      -0.194215     -2.970232      1.692658
  H      -0.793203      1.228049      1.054756
  H      -3.066370      1.050136      2.031318
  H      -4.837377     -0.096668      2.766835
  H      -7.075498     -5.696681      5.278617
  H     -10.963622     -3.949692      4.584826
  H     -10.026138     -2.732212      2.599017
  H      -6.413460     -2.840589      1.546833
  H      -3.623193     -6.964975      7.870572
  H      -2.922885     -4.010200     10.901090
  H      -2.725821     -2.256924      9.134472
  H      -2.350036     -1.651146      6.995920
  N      -5.499349     -3.322130      5.500296
  H      -6.155467     -2.826953      6.105765
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248512386052
  N      -2.623380     -3.470051      2.876873
  C      -1.687513     -4.569757      2.604200
  C      -2.158325     -5.878273      3.205023
  N      -3.622522     -5.903159      3.241477
  C      -4.239892     -5.884537      1.909991
  C      -5.704516     -5.496523      2.063174
  N      -5.855454     -4.652994      3.251400
  Mo     -4.341128     -3.870813      4.337508
  N      -3.668981     -5.290789      5.789486
  C      -3.743092     -6.731911      5.524381
  C      -4.142644     -6.985253      4.083248
  H      -4.497447     -7.206049      6.173791
  H      -2.777007     -7.208688      5.765248
  H      -5.234719     -6.977214      3.994613
  H      -3.778443     -7.968566      3.736929
  H      -6.046717     -4.987926      1.146624
  H      -6.354280     -6.382385      2.180717
  H      -3.714650     -5.137283      1.304902
  H      -4.141195     -6.866131      1.413714
  H      -0.689383     -4.355044      3.021247
  H      -1.549650     -4.673966      1.512538
  H      -1.803871     -5.969525      4.238051
  H      -1.760450     -6.735960      2.632778
  C      -2.163682     -2.274997      2.411835
  C      -0.880306     -2.126880      1.810812
  C      -0.399713     -0.907254      1.332686
  C       0.971853     -0.907180      0.784378
  O       1.708720     -1.889802      0.744177
  C       1.504515      0.387487      0.160973
  O       0.951736      1.108598     -0.615277
  F       2.803969      0.601167      0.515354
  C      -1.184124      0.270192      1.418152
  C      -2.440025      0.165529      1.965228
  C      -2.953471     -1.063553      2.454175
  C      -4.290570     -1.045846      2.898871
  O      -4.932953     -2.008466      3.403531
  C      -7.211460     -4.394483      3.574902
  C      -7.747829     -5.049547      4.689987
  C      -9.092036     -4.878850      5.050057
  C      -9.706934     -5.570840      6.200884
  O     -10.894414     -5.475691      6.497517
  C      -8.808063     -6.419797      7.114336
  O      -7.656049     -6.252224      7.396914
  F      -9.520304     -7.427418      7.686380
  C      -9.916910     -4.033869      4.269898
  C      -9.389602     -3.376426      3.176929
  C      -8.034564     -3.531938      2.814148
  C      -7.483594     -2.742188      1.696723
  O      -8.147714     -1.990544      0.993072
  C      -3.440116     -4.954402      7.092719
  C      -3.431867     -5.932529      8.123741
  C      -3.253672     -5.605324      9.470193
  C      -3.310438     -6.602167     10.560114
  O      -3.262136     -6.295556     11.751455
  C      -3.402408     -8.092691     10.208542
  O      -3.076428     -8.658045      9.202428
  F      -3.874035     -8.801846     11.269333
  C      -3.038676     -4.255745      9.853021
  C      -2.962358     -3.295371      8.878397
  C      -3.147550     -3.597171      7.499835
  C      -2.821667     -2.562164      6.586416
  O      -2.926434     -2.611170      5.325943
  H      -0.202994     -2.969223      1.706627
  H      -0.816602      1.222825      1.043460
  H      -3.087033      1.043523      2.025742
  H      -4.850871     -0.101284      2.778134
  H      -7.093025     -5.695292      5.269787
  H     -10.962376     -3.914666      4.554265
  H     -10.002926     -2.704922      2.573664
  H      -6.388321     -2.849048      1.535264
  H      -3.585772     -6.974738      7.872855
  H      -2.911168     -4.018074     10.908074
  H      -2.739924     -2.259286      9.143793
  H      -2.374126     -1.645553      7.008662
  N      -5.505909     -3.332906      5.506216
  H      -6.157469     -2.805992      6.089638
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248601196242
  N      -2.629083     -3.472113      2.885758
  C      -1.686658     -4.567344      2.615252
  C      -2.149513     -5.878888      3.215835
  N      -3.613596     -5.912697      3.250705
  C      -4.229922     -5.897665      1.918888
  C      -5.694165     -5.507585      2.070408
  N      -5.843548     -4.658931      3.254352
  Mo     -4.332362     -3.879726      4.346934
  N      -3.657062     -5.298810      5.798941
  C      -3.732383     -6.739990      5.534687
  C      -4.129644     -6.995866      4.093185
  H      -4.489389     -7.213018      6.181820
  H      -2.767219     -7.217276      5.777912
  H      -5.221790     -6.994482      4.001166
  H      -3.759376     -7.977596      3.748611
  H      -6.035631     -5.002240      1.151618
  H      -6.345388     -6.391987      2.191445
  H      -3.702983     -5.153729      1.311245
  H      -4.132680     -6.881067      1.425868
  H      -0.690255     -4.346590      3.033268
  H      -1.546836     -4.671008      1.523820
  H      -1.795380     -5.967945      4.249152
  H      -1.745405     -6.733643      2.643571
  C      -2.175893     -2.275261      2.415436
  C      -0.895143     -2.123808      1.811339
  C      -0.422687     -0.905144      1.321625
  C       0.946581     -0.902292      0.768305
  O       1.690204     -1.880678      0.738851
  C       1.466937      0.387106      0.124904
  O       0.901701      1.097826     -0.652225
  F       2.769755      0.609537      0.460224
  C      -1.213970      0.268029      1.400524
  C      -2.466437      0.160601      1.954797
  C      -2.971254     -1.067557      2.455143
  C      -4.303661     -1.051280      2.913144
  O      -4.937228     -2.012212      3.432564
  C      -7.198618     -4.387880      3.571831
  C      -7.748564     -5.046873      4.677491
  C      -9.091676     -4.860232      5.033618
  C      -9.721351     -5.554304      6.175173
  O     -10.906016     -5.437514      6.474974
  C      -8.842427     -6.437489      7.075590
  O      -7.692276     -6.289339      7.375087
  F      -9.572762     -7.450712      7.613042
  C      -9.900956     -3.994580      4.260397
  C      -9.360036     -3.333784      3.175577
  C      -8.006549     -3.507102      2.815891
  C      -7.442807     -2.718596      1.703241
  O      -8.093208     -1.942161      1.014092
  C      -3.431858     -4.962198      7.102667
  C      -3.422109     -5.939774      8.134116
  C      -3.246545     -5.611998      9.480837
  C      -3.301783     -6.609554     10.569764
  O      -3.247653     -6.305054     11.761497
  C      -3.397533     -8.098955     10.216135
  O      -3.055785     -8.665522      9.216164
  F      -3.895051     -8.805581     11.267090
  C      -3.036938     -4.261408      9.863764
  C      -2.963444     -3.301093      8.889039
  C      -3.145328     -3.603748      7.509833
  C      -2.821604     -2.566808      6.598147
  O      -2.922405     -2.616349      5.336896
  H      -0.213076     -2.962827      1.711984
  H      -0.853501      1.219904      1.017161
  H      -3.117362      1.035821      2.013532
  H      -4.868969     -0.109878      2.792325
  H      -7.105234     -5.707596      5.253705
  H     -10.945461     -3.862421      4.542437
  H      -9.960950     -2.648089      2.575899
  H      -6.352473     -2.851985      1.529481
  H      -3.569899     -6.982556      7.882417
  H      -2.911101     -4.023352     10.918938
  H      -2.745583     -2.263976      9.154182
  H      -2.379083     -1.648613      7.021907
  N      -5.501676     -3.348383      5.517486
  H      -6.144065     -2.788546      6.080398
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248716479761
  N      -2.637074     -3.474345      2.901135
  C      -1.686568     -4.563538      2.630136
  C      -2.136817     -5.879267      3.231267
  N      -3.600346     -5.925653      3.265341
  C      -4.215950     -5.915709      1.933452
  C      -5.679314     -5.521868      2.082822
  N      -5.825402     -4.665384      3.260192
  Mo     -4.317531     -3.889634      4.361749
  N      -3.635761     -5.308876      5.814647
  C      -3.711056     -6.750017      5.550947
  C      -4.111126     -7.008465      4.110353
  H      -4.468153     -7.224041      6.197188
  H      -2.745381     -7.226963      5.792519
  H      -5.203715     -7.012219      4.019022
  H      -3.737231     -7.989492      3.767198
  H      -6.020240     -5.022603      1.160300
  H      -6.332160     -6.404326      2.210668
  H      -3.686744     -5.176819      1.321732
  H      -4.121263     -6.901669      1.444928
  H      -0.691228     -4.334769      3.046293
  H      -1.547523     -4.665585      1.538521
  H      -1.781702     -5.963902      4.264576
  H      -1.723741     -6.729933      2.659198
  C      -2.194274     -2.275235      2.421319
  C      -0.919340     -2.120320      1.808610
  C      -0.458594     -0.903430      1.301589
  C       0.906107     -0.898364      0.737899
  O       1.658715     -1.870956      0.724158
  C       1.409437      0.382773      0.066143
  O       0.823518      1.086468     -0.702450
  F       2.721003      0.608031      0.362494
  C      -1.258114      0.264287      1.374520
  C      -2.504112      0.154137      1.942557
  C      -2.996477     -1.072287      2.459707
  C      -4.320888     -1.057020      2.939176
  O      -4.941813     -2.015711      3.478933
  C      -7.178519     -4.375879      3.569422
  C      -7.748268     -5.041138      4.660989
  C      -9.089920     -4.834040      5.010435
  C      -9.742354     -5.537868      6.132952
  O     -10.922854     -5.392800      6.436154
  C      -8.894973     -6.475831      7.008084
  O      -7.749651     -6.358552      7.336323
  F      -9.652113     -7.500379      7.483082
  C      -9.876068     -3.937766      4.248642
  C      -9.315274     -3.271153      3.177024
  C      -7.964339     -3.469864      2.820966
  C      -7.381906     -2.684308      1.715084
  O      -8.010526     -1.873143      1.046363
  C      -3.416690     -4.971638      7.119146
  C      -3.408566     -5.948145      8.151469
  C      -3.237742     -5.619614      9.498480
  C      -3.295853     -6.618631     10.585513
  O      -3.239266     -6.318139     11.778009
  C      -3.397072     -8.106308     10.227744
  O      -3.021776     -8.675616      9.241901
  F      -3.944331     -8.807743     11.257896
  C      -3.032685     -4.268490      9.882081
  C      -2.959768     -3.308380      8.907256
  C      -3.136927     -3.611946      7.527159
  C      -2.816633     -2.572701      6.617617
  O      -2.916330     -2.620635      5.355776
  H      -0.231346     -2.954859      1.713498
  H      -0.907701      1.214786      0.978762
  H      -3.159578      1.025987      2.000869
  H      -4.892308     -0.119237      2.821061
  H      -7.121361     -5.722036      5.232271
  H     -10.919283     -3.788376      4.526708
  H      -9.898239     -2.564765      2.583826
  H      -6.299940     -2.856165      1.524115
  H      -3.551098     -6.991493      7.899584
  H      -2.910252     -4.030157     10.937614
  H      -2.746528     -2.270367      9.172564
  H      -2.378026     -1.653536      7.043078
  N      -5.493655     -3.370091      5.535297
  H      -6.124501     -2.752709      6.049224
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248777906279
  N      -2.633942     -3.470392      2.912323
  C      -1.672611     -4.552059      2.646966
  C      -2.110557     -5.869742      3.253760
  N      -3.574048     -5.929576      3.286577
  C      -4.189485     -5.922121      1.953678
  C      -5.653324     -5.531180      2.104095
  N      -5.795737     -4.668730      3.275913
  Mo     -4.290119     -3.901420      4.384430
  N      -3.612724     -5.322535      5.836143
  C      -3.684903     -6.762892      5.570396
  C      -4.075949     -7.020317      4.126718
  H      -4.447745     -7.239633      6.207734
  H      -2.720737     -7.239405      5.818309
  H      -5.167970     -7.040506      4.028677
  H      -3.685995     -7.994583      3.782049
  H      -5.998412     -5.037914      1.179634
  H      -6.303891     -6.414419      2.239739
  H      -3.661370     -5.183404      1.341153
  H      -4.092891     -6.908590      1.466746
  H      -0.679050     -4.312546      3.061516
  H      -1.532693     -4.657536      1.555822
  H      -1.755986     -5.946154      4.287995
  H      -1.689181     -6.718903      2.685624
  C      -2.208335     -2.270722      2.416075
  C      -0.941197     -2.109725      1.790713
  C      -0.502772     -0.897058      1.253720
  C       0.855880     -0.884385      0.676216
  O       1.627933     -1.842079      0.689841
  C       1.326275      0.382283     -0.044414
  O       0.712227      1.055492     -0.818664
  F       2.640740      0.634398      0.213620
  C      -1.318347      0.260213      1.311824
  C      -2.553962      0.145879      1.901341
  C      -3.023502     -1.076353      2.449129
  C      -4.334550     -1.063320      2.963525
  O      -4.932247     -2.016804      3.538559
  C      -7.146457     -4.359920      3.578764
  C      -7.738830     -5.041771      4.647397
  C      -9.077376     -4.811871      4.994093
  C      -9.758237     -5.538942      6.084329
  O     -10.932047     -5.360230      6.395552
  C      -8.952959     -6.552368      6.913478
  O      -7.813340     -6.484481      7.272637
  F      -9.745499     -7.586515      7.302176
  C      -9.834005     -3.870270      4.257767
  C      -9.250352     -3.188440      3.207631
  C      -7.904817     -3.417405      2.848998
  C      -7.302294     -2.631711      1.753385
  O      -7.900624     -1.769757      1.121787
  C      -3.407170     -4.985967      7.144162
  C      -3.417284     -5.960206      8.176874
  C      -3.255619     -5.631625      9.525395
  C      -3.334251     -6.629876     10.610775
  O      -3.271818     -6.333831     11.804364
  C      -3.466868     -8.113058     10.249391
  O      -3.064363     -8.694250      9.281735
  F      -4.081651     -8.796820     11.254242
  C      -3.041976     -4.281852      9.908787
  C      -2.954331     -3.323198      8.933749
  C      -3.122871     -3.627205      7.552183
  C      -2.790869     -2.591230      6.644139
  O      -2.886816     -2.637804      5.381133
  H      -0.241691     -2.935877      1.707110
  H      -0.985960      1.207230      0.892858
  H      -3.218455      1.011141      1.955403
  H      -4.916902     -0.132307      2.846766
  H      -7.132177     -5.752594      5.204291
  H     -10.874489     -3.701287      4.534829
  H      -9.811541     -2.451414      2.631109
  H      -6.236497     -2.856747      1.529727
  H      -3.565055     -7.002897      7.925388
  H      -2.926028     -4.043696     10.965169
  H      -2.736247     -2.286417      9.199776
  H      -2.346600     -1.675637      7.071054
  N      -5.469041     -3.391297      5.565723
  H      -6.080497     -2.747290      6.071269
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248829089973
  N      -2.640072     -3.470674      2.917579
  C      -1.679741     -4.553227      2.651543
  C      -2.118387     -5.871224      3.256743
  N      -3.581580     -5.929620      3.287883
  C      -4.194606     -5.922052      1.954087
  C      -5.657886     -5.527735      2.099648
  N      -5.803081     -4.665981      3.272064
  Mo     -4.298483     -3.897624      4.384467
  N      -3.615306     -5.319578      5.837038
  C      -3.689184     -6.759970      5.571724
  C      -4.086592     -7.017048      4.129566
  H      -4.448968     -7.235767      6.213600
  H      -2.724336     -7.237664      5.814915
  H      -5.179059     -7.029297      4.036772
  H      -3.704648     -7.994386      3.784553
  H      -5.998620     -5.034231      1.173834
  H      -6.310131     -6.410080      2.233208
  H      -3.664094     -5.184747      1.341936
  H      -4.098536     -6.909035      1.468004
  H      -0.686332     -4.313570      3.066336
  H      -1.539892     -4.657901      1.560367
  H      -1.764528     -5.948770      4.291053
  H      -1.696549     -6.719853      2.688077
  C      -2.211812     -2.272257      2.420840
  C      -0.944915     -2.115172      1.793978
  C      -0.501647     -0.902618      1.260463
  C       0.857365     -0.894140      0.683733
  O       1.622722     -1.857271      0.689386
  C       1.338906      0.377003     -0.021765
  O       0.732466      1.065930     -0.788086
  F       2.655693      0.613524      0.240979
  C      -1.312105      0.257995      1.322805
  C      -2.548194      0.146865      1.911973
  C      -3.022350     -1.075115      2.456464
  C      -4.333386     -1.058952      2.969894
  O      -4.936263     -2.012406      3.540054
  C      -7.154950     -4.360436      3.571670
  C      -7.747814     -5.036715      4.644239
  C      -9.088486     -4.810589      4.984903
  C      -9.767898     -5.533835      6.078338
  O     -10.945455     -5.366105      6.380452
  C      -8.955036     -6.530154      6.920868
  O      -7.817890     -6.446010      7.284176
  F      -9.736974     -7.570505      7.315507
  C      -9.847920     -3.878936      4.238559
  C      -9.264150     -3.202353      3.185712
  C      -7.915963     -3.426393      2.833610
  C      -7.311818     -2.642802      1.737788
  O      -7.912756     -1.793031      1.092314
  C      -3.403684     -4.983522      7.143360
  C      -3.405143     -5.959664      8.175122
  C      -3.237885     -5.631936      9.522993
  C      -3.305630     -6.632244     10.607631
  O      -3.242304     -6.337334     11.801091
  C      -3.425710     -8.116812     10.245501
  O      -3.022618     -8.693140      9.275232
  F      -4.025469     -8.807392     11.254493
  C      -3.027573     -4.282211      9.907797
  C      -2.947728     -3.321900      8.933656
  C      -3.121810     -3.624547      7.552816
  C      -2.797335     -2.586555      6.644181
  O      -2.899190     -2.631433      5.382028
  H      -0.248403     -2.943537      1.707521
  H      -0.975937      1.204832      0.906535
  H      -3.209367      1.014516      1.968195
  H      -4.911155     -0.124738      2.856281
  H      -7.139778     -5.740718      5.208163
  H     -10.890216     -3.713365      4.510918
  H      -9.827282     -2.472063      2.602455
  H      -6.240747     -2.857453      1.528881
  H      -3.550817     -7.002755      7.923446
  H      -2.907604     -4.044910     10.963892
  H      -2.731692     -2.284878      9.200457
  H      -2.353484     -1.670152      7.070043
  N      -5.479985     -3.390862      5.564115
  H      -6.095296     -2.737146      6.052226
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248855403127
  N      -2.639603     -3.467386      2.919539
  C      -1.678847     -4.550144      2.655598
  C      -2.118545     -5.867773      3.260728
  N      -3.581788     -5.925062      3.290109
  C      -4.192955     -5.915982      1.955094
  C      -5.656732     -5.523042      2.098178
  N      -5.805154     -4.662561      3.271616
  Mo     -4.300205     -3.895903      4.386193
  N      -3.617689     -5.319955      5.839054
  C      -3.689923     -6.759934      5.571724
  C      -4.088315     -7.013725      4.129200
  H      -4.448304     -7.237461      6.214163
  H      -2.724562     -7.237501      5.813350
  H      -5.180857     -7.022210      4.038727
  H      -3.709418     -7.991241      3.781548
  H      -5.996332     -5.029627      1.171975
  H      -6.307919     -6.406404      2.230347
  H      -3.662721     -5.176649      1.345229
  H      -4.094164     -6.902165      1.468060
  H      -0.686039     -4.309395      3.071234
  H      -1.537949     -4.655865      1.564698
  H      -1.766057     -5.945226      4.295485
  H      -1.696674     -6.716895      2.692867
  C      -2.211865     -2.270446      2.419939
  C      -0.945892     -2.115212      1.789972
  C      -0.502583     -0.903388      1.255058
  C       0.856079     -0.896504      0.677182
  O       1.618709     -1.861645      0.678658
  C       1.341054      0.376404     -0.023327
  O       0.737432      1.071341     -0.786321
  F       2.658892      0.606948      0.240887
  C      -1.311695      0.258164      1.318246
  C      -2.546635      0.148818      1.910152
  C      -3.020786     -1.072358      2.456568
  C      -4.330128     -1.054440      2.973778
  O      -4.934091     -2.007370      3.543772
  C      -7.158277     -4.361695      3.569620
  C      -7.751441     -5.035322      4.644110
  C      -9.093721     -4.812059      4.980910
  C      -9.772295     -5.534081      6.075540
  O     -10.953294     -5.377257      6.369160
  C      -8.951309     -6.512173      6.931157
  O      -7.817334     -6.409980      7.299699
  F      -9.721473     -7.559399      7.332076
  C      -9.854860     -3.886413      4.228662
  C      -9.270919     -3.212222      3.175006
  C      -7.921015     -3.432423      2.827014
  C      -7.315246     -2.649436      1.732150
  O      -7.916942     -1.807065      1.077710
  C      -3.404674     -4.985545      7.145277
  C      -3.405916     -5.963279      8.175715
  C      -3.237243     -5.636836      9.523841
  C      -3.303859     -6.637903     10.607995
  O      -3.239713     -6.343783     11.801486
  C      -3.423795     -8.122915     10.246281
  O      -3.026279     -8.698592      9.273254
  F      -4.014119     -8.814444     11.259942
  C      -3.025000     -4.288027      9.910159
  C      -2.944511     -3.326554      8.937085
  C      -3.120501     -3.627488      7.556546
  C      -2.794886     -2.590031      6.647508
  O      -2.900188     -2.633106      5.386006
  H      -0.249902     -2.943913      1.703071
  H      -0.975642      1.204199      0.900124
  H      -3.206807      1.017189      1.966903
  H      -4.905435     -0.118289      2.863305
  H      -7.142471     -5.735168      5.212118
  H     -10.898410     -3.723622      4.498017
  H      -9.835433     -2.485678      2.588299
  H      -6.240851     -2.857637      1.533607
  H      -3.553716     -7.006211      7.923901
  H      -2.903989     -4.051878     10.966379
  H      -2.726517     -2.290292      9.205272
  H      -2.346882     -1.675259      7.072785
  N      -5.482386     -3.390494      5.565711
  H      -6.095570     -2.739559      6.060198
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248918977973
  N      -2.646661     -3.464102      2.939349
  C      -1.676291     -4.540662      2.679747
  C      -2.104763     -5.862042      3.284959
  N      -3.567505     -5.930269      3.310222
  C      -4.174345     -5.924502      1.972745
  C      -5.637926     -5.529709      2.108374
  N      -5.788999     -4.663566      3.277150
  Mo     -4.288071     -3.903534      4.404608
  N      -3.602756     -5.331544      5.859426
  C      -3.670684     -6.771011      5.589226
  C      -4.072655     -7.020791      4.147107
  H      -4.425351     -7.252447      6.233218
  H      -2.703495     -7.247249      5.826488
  H      -5.165631     -7.024932      4.061644
  H      -3.697597     -7.998340      3.795514
  H      -5.974392     -5.041652      1.178108
  H      -6.289934     -6.412143      2.244010
  H      -3.642578     -5.186711      1.362583
  H      -4.072767     -6.912165      1.489460
  H      -0.686542     -4.288359      3.095805
  H      -1.533534     -4.647177      1.589345
  H      -1.753977     -5.935825      4.320428
  H      -1.674082     -6.707375      2.718086
  C      -2.231467     -2.267826      2.424939
  C      -0.973968     -2.111884      1.779428
  C      -0.544110     -0.903472      1.224638
  C       0.808247     -0.896993      0.632406
  O       1.574297     -1.859882      0.637291
  C       1.281240      0.370757     -0.085501
  O       0.662934      1.070986     -0.831951
  F       2.608163      0.591369      0.141430
  C      -1.359762      0.253561      1.285132
  C      -2.584883      0.144518      1.897076
  C      -3.044901     -1.073186      2.463564
  C      -4.341768     -1.052583      3.010151
  O      -4.934109     -2.002221      3.598925
  C      -7.142392     -4.352618      3.562191
  C      -7.756769     -5.025400      4.625622
  C      -9.099459     -4.784945      4.948883
  C      -9.799951     -5.511283      6.026376
  O     -10.981397     -5.344659      6.310048
  C      -8.998480     -6.508700      6.878359
  O      -7.880286     -6.404591      7.290387
  F      -9.770196     -7.576746      7.219150
  C      -9.838484     -3.840619      4.197863
  C      -9.233423     -3.167082      3.156434
  C      -7.884071     -3.406682      2.819338
  C      -7.255738     -2.629927      1.732991
  O      -7.833046     -1.766600      1.084125
  C      -3.391993     -4.999424      7.165736
  C      -3.392063     -5.979509      8.194406
  C      -3.225795     -5.654625      9.543195
  C      -3.292255     -6.658725     10.624072
  O      -3.225418     -6.370963     11.818623
  C      -3.416495     -8.142874     10.258086
  O      -2.994005     -8.721011      9.297368
  F      -4.041492     -8.828883     11.254294
  C      -3.016583     -4.306753      9.933326
  C      -2.937013     -3.343046      8.962272
  C      -3.111467     -3.641640      7.581456
  C      -2.787284     -2.602547      6.673725
  O      -2.895345     -2.641436      5.412679
  H      -0.272566     -2.936022      1.694389
  H      -1.035661      1.196438      0.851030
  H      -3.248101      1.010437      1.955279
  H      -4.917775     -0.115818      2.910326
  H      -7.163415     -5.736788      5.196021
  H     -10.882333     -3.664813      4.457940
  H      -9.781135     -2.427272      2.570257
  H      -6.187313     -2.866500      1.534200
  H      -3.537314     -7.022816      7.941569
  H      -2.897483     -4.072440     10.990156
  H      -2.721497     -2.306988      9.233231
  H      -2.338318     -1.688565      7.100010
  N      -5.479087     -3.411391      5.585614
  H      -6.081562     -2.719643      6.036720
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248927397834
  N      -2.642465     -3.461586      2.935229
  C      -1.672497     -4.538584      2.677584
  C      -2.103157     -5.858658      3.284093
  N      -3.566361     -5.925475      3.308678
  C      -4.172739     -5.918603      1.970613
  C      -5.637201     -5.527266      2.106942
  N      -5.789804     -4.662564      3.276663
  Mo     -4.288448     -3.903082      4.402849
  N      -3.605838     -5.331955      5.857925
  C      -3.672705     -6.771084      5.586059
  C      -4.071057     -7.018919      4.142665
  H      -4.428626     -7.253812      6.227488
  H      -2.705822     -7.246930      5.825401
  H      -5.163817     -7.025362      4.054570
  H      -3.692962     -7.994592      3.789412
  H      -5.974743     -5.038148      1.177582
  H      -6.287594     -6.411076      2.241000
  H      -3.642334     -5.178333      1.362265
  H      -4.068829     -6.905251      1.485891
  H      -0.682779     -4.286702      3.094088
  H      -1.528987     -4.646904      1.587426
  H      -1.753513     -5.931921      4.320030
  H      -1.673812     -6.705402      2.718453
  C      -2.226939     -2.265958      2.421222
  C      -0.968476     -2.109594      1.777239
  C      -0.539077     -0.901404      1.222133
  C       0.813680     -0.894246      0.630627
  O       1.580697     -1.856255      0.636640
  C       1.285451      0.372951     -0.089080
  O       0.667811      1.068394     -0.840465
  F       2.610552      0.599044      0.142948
  C      -1.355765      0.255194      1.280831
  C      -2.581276      0.145933      1.891842
  C      -3.040996     -1.071664      2.458869
  C      -4.337926     -1.051882      3.005130
  O      -4.929722     -2.001716      3.593996
  C      -7.143355     -4.354705      3.563617
  C      -7.754008     -5.028783      4.627945
  C      -9.096364     -4.790847      4.954447
  C      -9.792071     -5.515716      6.036224
  O     -10.973472     -5.351816      6.321980
  C      -8.985415     -6.506600      6.890885
  O      -7.864403     -6.399670      7.294746
  F      -9.755219     -7.571409      7.245684
  C      -9.839265     -3.849098      4.204222
  C      -9.237893     -3.174386      3.161077
  C      -7.888490     -3.410198      2.821992
  C      -7.263252     -2.630993      1.735612
  O      -7.844564     -1.771155      1.085654
  C      -3.396889     -5.000507      7.164636
  C      -3.401512     -5.980312      8.193510
  C      -3.236332     -5.655507      9.542456
  C      -3.307158     -6.658797     10.623753
  O      -3.240476     -6.370306     11.818252
  C      -3.436059     -8.142712     10.258346
  O      -3.023538     -8.721090      9.293375
  F      -4.053281     -8.828222     11.259549
  C      -3.023368     -4.308015      9.932285
  C      -2.939485     -3.344841      8.961000
  C      -3.113026     -3.643441      7.580088
  C      -2.783856     -2.606025      6.671994
  O      -2.891415     -2.645737      5.410893
  H      -0.266681     -2.933690      1.693855
  H      -1.031896      1.197909      0.846140
  H      -3.244923      1.011592      1.949104
  H      -4.914689     -0.115592      2.904964
  H      -7.157960     -5.738941      5.197079
  H     -10.882867     -3.675452      4.466717
  H      -9.788504     -2.436048      2.575767
  H      -6.193226     -2.861712      1.538442
  H      -3.549798     -7.023175      7.940701
  H      -2.904863     -4.073661     10.989168
  H      -2.721170     -2.309337      9.231845
  H      -2.331507     -1.693587      7.097901
  N      -5.478012     -3.410293      5.584423
  H      -6.076742     -2.730143      6.057714
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248945118251
  N      -2.642799     -3.460947      2.937274
  C      -1.670227     -4.536216      2.681457
  C      -2.098468     -5.856952      3.288402
  N      -3.561804     -5.926597      3.312166
  C      -4.167285     -5.920830      1.973509
  C      -5.632002     -5.530276      2.109105
  N      -5.785050     -4.664237      3.277681
  Mo     -4.284688     -3.906595      4.405698
  N      -3.603687     -5.336568      5.862014
  C      -3.668526     -6.775466      5.588612
  C      -4.065563     -7.021801      4.144876
  H      -4.424085     -7.260325      6.228719
  H      -2.701019     -7.250028      5.828086
  H      -5.158364     -7.029072      4.055661
  H      -3.686194     -7.996412      3.790206
  H      -5.969505     -5.041653      1.179402
  H      -6.282456     -6.414007      2.243372
  H      -3.636940     -5.180555      1.365140
  H      -4.062520     -6.907725      1.489564
  H      -0.681438     -4.281505      3.098445
  H      -1.525702     -4.645377      1.591528
  H      -1.749318     -5.929495      4.324557
  H      -1.667545     -6.702957      2.722924
  C      -2.230388     -2.265112      2.420841
  C      -0.973345     -2.107277      1.774869
  C      -0.547897     -0.899686      1.215202
  C       0.803406     -0.891412      0.620589
  O       1.572634     -1.851801      0.628339
  C       1.270401      0.374144     -0.104702
  O       0.648918      1.066517     -0.855804
  F       2.595980      0.603242      0.121760
  C      -1.367527      0.254950      1.272226
  C      -2.591085      0.144651      1.886875
  C      -3.046793     -1.072410      2.458383
  C      -4.340998     -1.053147      3.011031
  O      -4.928945     -2.002609      3.604521
  C      -7.138242     -4.352744      3.562105
  C      -7.752868     -5.026923      4.623715
  C      -9.094639     -4.784260      4.948970
  C      -9.793620     -5.507121      6.029995
  O     -10.974089     -5.338326      6.316671
  C      -8.991261     -6.501295      6.885004
  O      -7.871971     -6.395553      7.293667
  F      -9.763638     -7.565815      7.234775
  C      -9.833081     -3.838497      4.199755
  C      -9.227757     -3.163891      3.158433
  C      -7.878840     -3.404089      2.821026
  C      -7.249296     -2.625653      1.736392
  O      -7.826512     -1.761732      1.088263
  C      -3.397018     -5.005521      7.168987
  C      -3.402464     -5.985366      8.198006
  C      -3.239449     -5.660565      9.547111
  C      -3.310784     -6.664251     10.627893
  O      -3.244790     -6.376406     11.822611
  C      -3.439093     -8.148119     10.261553
  O      -3.024612     -8.725899      9.297075
  F      -4.058631     -8.834023     11.260876
  C      -3.028234     -4.312805      9.937440
  C      -2.943490     -3.349627      8.966268
  C      -3.114396     -3.648377      7.584949
  C      -2.782548     -2.611256      6.677485
  O      -2.887182     -2.651699      5.415998
  H      -0.269655     -2.929897      1.692833
  H      -1.046943      1.197220      0.834104
  H      -3.256187      1.009196      1.944170
  H      -4.919210     -0.117554      2.912919
  H      -7.160112     -5.740508      5.192122
  H     -10.876283     -3.661362      4.461494
  H      -9.774774     -2.422618      2.573501
  H      -6.180360     -2.860932      1.538745
  H      -3.549056     -7.028229      7.944600
  H      -2.911368     -4.078441     10.994497
  H      -2.726281     -2.313936      9.237292
  H      -2.330426     -1.699101      7.104109
  N      -5.475533     -3.415855      5.587555
  H      -6.069561     -2.729057      6.057380
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248975702576
  N      -2.645030     -3.460022      2.941990
  C      -1.668447     -4.532531      2.688156
  C      -2.091659     -5.854337      3.296440
  N      -3.555093     -5.929117      3.318981
  C      -4.158652     -5.926041      1.979137
  C      -5.623494     -5.535193      2.112086
  N      -5.777262     -4.666448      3.278357
  Mo     -4.278895     -3.911984      4.410526
  N      -3.598580     -5.344124      5.869891
  C      -3.659519     -6.782647      5.593804
  C      -4.057415     -7.026376      4.150373
  H      -4.412676     -7.271855      6.233221
  H      -2.690098     -7.254515      5.831106
  H      -5.150444     -7.033107      4.061229
  H      -3.678156     -7.999893      3.792762
  H      -5.959614     -5.047555      1.181257
  H      -6.275037     -6.418104      2.246544
  H      -3.627494     -5.187066      1.369971
  H      -4.053131     -6.913982      1.497618
  H      -0.680776     -4.272952      3.104754
  H      -1.523477     -4.643093      1.598454
  H      -1.743002     -5.925109      4.332852
  H      -1.657761     -6.698991      2.731302
  C      -2.237680     -2.263959      2.421104
  C      -0.984044     -2.104718      1.769859
  C      -0.564444     -0.898174      1.202950
  C       0.783742     -0.889450      0.601761
  O       1.554832     -1.848711      0.610140
  C       1.244945      0.373999     -0.130115
  O       0.617223      1.066797     -0.875754
  F       2.573146      0.601640      0.082668
  C      -1.387603      0.254051      1.259534
  C      -2.607166      0.142881      1.881746
  C      -3.056778     -1.073246      2.460361
  C      -4.345269     -1.053974      3.025469
  O      -4.927237     -2.002986      3.626366
  C      -7.129786     -4.348506      3.558134
  C      -7.751514     -5.022514      4.615224
  C      -9.092425     -4.772098      4.937596
  C      -9.797037     -5.491997      6.016895
  O     -10.976218     -5.316109      6.304297
  C      -9.002094     -6.492056      6.872451
  O      -7.887312     -6.386448      7.292788
  F      -9.776858     -7.559152      7.208068
  C      -9.823278     -3.820041      4.189501
  C      -9.210876     -3.145757      3.151487
  C      -7.862568     -3.393215      2.817651
  C      -7.225204     -2.616097      1.736307
  O      -7.795249     -1.745789      1.090541
  C      -3.395612     -5.013597      7.176927
  C      -3.401169     -5.993648      8.206243
  C      -3.242654     -5.668713      9.555520
  C      -3.314260     -6.673393     10.635287
  O      -3.252351     -6.386627     11.830398
  C      -3.437006     -8.157587     10.266964
  O      -3.015246     -8.733236      9.304429
  F      -4.061231     -8.845716     11.261533
  C      -3.036392     -4.320261      9.947019
  C      -2.951267     -3.356907      8.976175
  C      -3.117074     -3.656001      7.594074
  C      -2.781985     -2.619100      6.687772
  O      -2.881617     -2.661021      5.425686
  H      -0.278282     -2.925590      1.688276
  H      -1.072032      1.195578      0.816218
  H      -3.273674      1.006244      1.940625
  H      -4.924992     -0.118864      2.932811
  H      -7.164595     -5.741807      5.182639
  H     -10.865984     -3.637251      4.449301
  H      -9.751655     -2.399854      2.566705
  H      -6.157857     -2.858767      1.538847
  H      -3.543471     -7.036669      7.951487
  H      -2.923036     -4.085865     11.004437
  H      -2.737424     -2.320620      9.247612
  H      -2.331502     -1.706762      7.115562
  N      -5.472769     -3.427021      5.593297
  H      -6.057480     -2.722709      6.049194
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.248991648857
  N      -2.646625     -3.459856      2.944168
  C      -1.668372     -4.531186      2.690680
  C      -2.088905     -5.853574      3.299635
  N      -3.552316     -5.930716      3.322017
  C      -4.155107     -5.929022      1.981684
  C      -5.619742     -5.536945      2.113066
  N      -5.773486     -4.667081      3.278434
  Mo     -4.275755     -3.914444      4.412377
  N      -3.596437     -5.347935      5.873699
  C      -3.654466     -6.786222      5.596109
  C      -4.054246     -7.028457      4.153234
  H      -4.405399     -7.278406      6.235817
  H      -2.683513     -7.256145      5.831086
  H      -5.147454     -7.033875      4.065224
  H      -3.676338     -8.001906      3.794000
  H      -5.954679     -5.049656      1.181610
  H      -6.272317     -6.419094      2.247614
  H      -3.623077     -5.191419      1.371684
  H      -4.049910     -6.917757      1.501769
  H      -0.681043     -4.269465      3.106721
  H      -1.523632     -4.642194      1.601018
  H      -1.739966     -5.923514      4.335974
  H      -1.653628     -6.697479      2.734435
  C      -2.241478     -2.263630      2.421242
  C      -0.989931     -2.104250      1.766498
  C      -0.572523     -0.898023      1.196952
  C       0.773821     -0.889599      0.591899
  O       1.544622     -1.849282      0.598288
  C       1.233580      0.373709     -0.140777
  O       0.603664      1.068717     -0.882566
  F       2.563217      0.598862      0.065970
  C      -1.396332      0.253656      1.254893
  C      -2.613802      0.142443      1.881156
  C      -3.061092     -1.073370      2.462359
  C      -4.346791     -1.053686      3.033453
  O      -4.926570     -2.002619      3.637064
  C      -7.125787     -4.346239      3.556110
  C      -7.750833     -5.019253      4.611915
  C      -9.091556     -4.765472      4.932279
  C      -9.798830     -5.483979      6.010584
  O     -10.978103     -5.306619      6.296546
  C      -9.006423     -6.484345      6.868230
  O      -7.894464     -6.376206      7.295120
  F      -9.780497     -7.553784      7.197453
  C      -9.819036     -3.811454      4.183563
  C      -9.203346     -3.138221      3.146735
  C      -7.855133     -3.388935      2.815031
  C      -7.214019     -2.612805      1.735070
  O      -7.780912     -1.740699      1.089040
  C      -3.395491     -5.017615      7.180780
  C      -3.399902     -5.998004      8.209998
  C      -3.244802     -5.673010      9.559488
  C      -3.315508     -6.678321     10.638812
  O      -3.258623     -6.391506     11.834100
  C      -3.430505     -8.163061     10.269710
  O      -3.004305     -8.736347      9.307721
  F      -4.053207     -8.854556     11.262869
  C      -3.043266     -4.323959      9.951826
  C      -2.958368     -3.360288      8.981407
  C      -3.120300     -3.659547      7.598738
  C      -2.783177     -2.622873      6.693208
  O      -2.878594     -2.665758      5.430700
  H      -0.283920     -2.924743      1.683726
  H      -1.082674      1.194951      0.809745
  H      -3.280437      1.005605      1.941549
  H      -4.926512     -0.118296      2.944142
  H      -7.166514     -5.740425      5.179702
  H     -10.861663     -3.626128      4.441861
  H      -9.741290     -2.390783      2.561316
  H      -6.146955     -2.858030      1.539018
  H      -3.538504     -7.041261      7.954286
  H      -2.932782     -4.089588     11.009550
  H      -2.747429     -2.323534      9.253336
  H      -2.334615     -1.710043      7.121952
  N      -5.470835     -3.431680      5.595698
  H      -6.049936     -2.716201      6.041476
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249009413133
  N      -2.647829     -3.459719      2.944891
  C      -1.669163     -4.530573      2.690383
  C      -2.087275     -5.852980      3.300908
  N      -3.550634     -5.931788      3.323848
  C      -4.153181     -5.931521      1.983245
  C      -5.617392     -5.537225      2.113080
  N      -5.770544     -4.666818      3.277972
  Mo     -4.272839     -3.915779      4.412691
  N      -3.594239     -5.350666      5.876297
  C      -3.648689     -6.788696      5.597249
  C      -4.051937     -7.029632      4.155322
  H      -4.396510     -7.284306      6.237954
  H      -2.675761     -7.256314      5.828712
  H      -5.145343     -7.033632      4.069408
  H      -3.675917     -8.003203      3.794351
  H      -5.950731     -5.049903      1.181054
  H      -6.271410     -6.418347      2.247484
  H      -3.619953     -5.196053      1.371809
  H      -4.049045     -6.921341      1.505372
  H      -0.681326     -4.267758      3.104534
  H      -1.526154     -4.642094      1.600571
  H      -1.737528     -5.921383      4.337050
  H      -1.651112     -6.696682      2.736072
  C      -2.243893     -2.263379      2.420672
  C      -0.994551     -2.104760      1.761949
  C      -0.577881     -0.898603      1.191436
  C       0.766535     -0.891274      0.582359
  O       1.535840     -1.852332      0.585209
  C       1.226491      0.372440     -0.149225
  O       0.595095      1.071434     -0.886081
  F       2.557801      0.593079      0.051544
  C      -1.400750      0.253583      1.252586
  C      -2.616275      0.143015      1.882678
  C      -3.062668     -1.072734      2.464904
  C      -4.345810     -1.052304      3.041010
  O      -4.924488     -2.001476      3.645984
  C      -7.122663     -4.344372      3.555121
  C      -7.749387     -5.016964      4.610441
  C      -9.089904     -4.761291      4.929943
  C      -9.798458     -5.479945      6.007110
  O     -10.977931     -5.302565      6.292057
  C      -9.007187     -6.480923      6.865205
  O      -7.897253     -6.370756      7.296720
  F      -9.779827     -7.552989      7.188489
  C      -9.815580     -3.805815      4.181308
  C      -9.198237     -3.133060      3.145279
  C      -7.850156     -3.385828      2.814313
  C      -7.207004     -2.609870      1.735336
  O      -7.772044     -1.736498      1.089485
  C      -3.395935     -5.020323      7.183404
  C      -3.399284     -6.000969      8.212531
  C      -3.249583     -5.675589      9.562354
  C      -3.320594     -6.681082     10.641666
  O      -3.273004     -6.393117     11.837022
  C      -3.423939     -8.166635     10.272362
  O      -2.993024     -8.736871      9.310648
  F      -4.042189     -8.862885     11.265111
  C      -3.054149     -4.325691      9.955390
  C      -2.968785     -3.361800      8.985430
  C      -3.125169     -3.661500      7.602050
  C      -2.785442     -2.625406      6.697264
  O      -2.875140     -2.669742      5.434258
  H      -0.289529     -2.925789      1.676483
  H      -1.087807      1.194854      0.806926
  H      -3.282085      1.006635      1.945471
  H      -4.925003     -0.116330      2.955330
  H      -7.166503     -5.739291      5.178229
  H     -10.858106     -3.618901      4.438872
  H      -9.734530     -2.384449      2.559848
  H      -6.140104     -2.856551      1.539931
  H      -3.533354     -7.044576      7.955745
  H      -2.948180     -4.091165     11.013544
  H      -2.761581     -2.324435      9.257924
  H      -2.339764     -1.711623      7.127046
  N      -5.468360     -3.435147      5.597559
  H      -6.039243     -2.707453      6.034393
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249022693437
  N      -2.648355     -3.460027      2.944520
  C      -1.669679     -4.530623      2.688603
  C      -2.085840     -5.852987      3.300494
  N      -3.549109     -5.933127      3.324347
  C      -4.152237     -5.933815      1.983927
  C      -5.615970     -5.537398      2.113321
  N      -5.767936     -4.666777      3.278056
  Mo     -4.269673     -3.916995      4.412320
  N      -3.592899     -5.352869      5.877436
  C      -3.643714     -6.790677      5.597496
  C      -4.049544     -7.030997      4.156269
  H      -4.388971     -7.289109      6.239019
  H      -2.669147     -7.256198      5.826278
  H      -5.143080     -7.034569      4.072149
  H      -3.674558     -8.004668      3.794381
  H      -5.948402     -5.050060      1.180984
  H      -6.271051     -6.417690      2.248081
  H      -3.618176     -5.200288      1.370963
  H      -4.049464     -6.924548      1.507667
  H      -0.681207     -4.267244      3.100883
  H      -1.528499     -4.642351      1.598595
  H      -1.735108     -5.919836      4.336394
  H      -1.648921     -6.696633      2.736144
  C      -2.245207     -2.263396      2.419766
  C      -0.997507     -2.105312      1.757999
  C      -0.581283     -0.898978      1.187406
  C       0.761651     -0.892122      0.575230
  O       1.529942     -1.854056      0.574745
  C       1.221473      0.372215     -0.155277
  O       0.589288      1.072561     -0.890215
  F       2.553198      0.591676      0.043643
  C      -1.403121      0.253738      1.251439
  C      -2.617308      0.143560      1.884187
  C      -3.063190     -1.072347      2.466567
  C      -4.344914     -1.051540      3.045571
  O      -4.922907     -2.000952      3.651182
  C      -7.119907     -4.343321      3.555473
  C      -7.747684     -5.015555      4.610716
  C      -9.087856     -4.758043      4.930169
  C      -9.797704     -5.477371      6.005911
  O     -10.977289     -5.299595      6.289973
  C      -9.007625     -6.480024      6.863084
  O      -7.898160     -6.370733      7.296010
  F      -9.780656     -7.552603      7.183431
  C      -9.811945     -3.800706      4.182201
  C      -9.193593     -3.128468      3.146736
  C      -7.845921     -3.383509      2.815382
  C      -7.201606     -2.608049      1.736713
  O      -7.764900     -1.732949      1.091728
  C      -3.397285     -5.022343      7.184743
  C      -3.399811     -6.003144      8.213682
  C      -3.255644     -5.677223      9.563943
  C      -3.327019     -6.682449     10.643627
  O      -3.288946     -6.392729     11.838923
  C      -3.418668     -8.168730     10.274854
  O      -2.985092     -8.736171      9.312641
  F      -4.029913     -8.869672     11.268894
  C      -3.066157     -4.326469      9.957288
  C      -2.979835     -3.362460      8.987702
  C      -3.130466     -3.662725      7.603714
  C      -2.787564     -2.627362      6.699561
  O      -2.871046     -2.672869      5.436043
  H      -0.293357     -2.926776      1.669929
  H      -1.090526      1.195123      0.805782
  H      -3.282477      1.007522      1.948924
  H      -4.923747     -0.115192      2.962051
  H      -7.165839     -5.738704      5.178498
  H     -10.854191     -3.612070      4.439660
  H      -9.728547     -2.378456      2.561858
  H      -6.135354     -2.857037      1.540580
  H      -3.529572     -7.047182      7.956249
  H      -2.964875     -4.091639     11.015843
  H      -2.776048     -2.324560      9.260757
  H      -2.344691     -1.712726      7.130522
  N      -5.464735     -3.436429      5.598910
  H      -6.027406     -2.698594      6.029604
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249032684292
  N      -2.647945     -3.460325      2.943177
  C      -1.670164     -4.531233      2.685332
  C      -2.085403     -5.853153      3.298571
  N      -3.548582     -5.933884      3.323324
  C      -4.152857     -5.934989      1.983411
  C      -5.616298     -5.537282      2.113412
  N      -5.767010     -4.666681      3.278169
  Mo     -4.267801     -3.917183      4.410918
  N      -3.591969     -5.353296      5.876592
  C      -3.640397     -6.791036      5.596553
  C      -4.047857     -7.031707      4.155740
  H      -4.384108     -7.290827      6.238806
  H      -2.664894     -7.255324      5.823856
  H      -5.141458     -7.035890      4.072887
  H      -3.672854     -8.005357      3.793757
  H      -5.948608     -5.049896      1.181044
  H      -6.271805     -6.417182      2.248675
  H      -3.618611     -5.202648      1.369206
  H      -4.051194     -6.926248      1.508013
  H      -0.680722     -4.268242      3.095528
  H      -1.531226     -4.643009      1.595043
  H      -1.733999     -5.918327      4.334369
  H      -1.648085     -6.697192      2.735128
  C      -2.244582     -2.263452      2.418850
  C      -0.997554     -2.105978      1.755700
  C      -0.580852     -0.899399      1.186005
  C       0.761420     -0.892940      0.572429
  O       1.529111     -1.855343      0.570188
  C       1.221233      0.371673     -0.157690
  O       0.588684      1.071961     -0.892385
  F       2.552888      0.591167      0.040987
  C      -1.401464      0.254053      1.252126
  C      -2.615222      0.144320      1.885760
  C      -3.061556     -1.071860      2.467302
  C      -4.343064     -1.050987      3.046554
  O      -4.921151     -2.000742      3.651712
  C      -7.118806     -4.343406      3.557054
  C      -7.746174     -5.016543      4.612106
  C      -9.085851     -4.758381      4.933067
  C      -9.795961     -5.479283      6.007696
  O     -10.974976     -5.300057      6.292975
  C      -9.006855     -6.485965      6.861057
  O      -7.895734     -6.381633      7.291011
  F      -9.782589     -7.556607      7.181484
  C      -9.809587     -3.798942      4.187269
  C      -9.191666     -3.125947      3.152253
  C      -7.844603     -3.382125      2.818943
  C      -7.200815     -2.606396      1.740176
  O      -7.763347     -1.729117      1.097509
  C      -3.398533     -5.022382      7.184076
  C      -3.401071     -6.003056      8.213032
  C      -3.261527     -5.676384      9.563644
  C      -3.334264     -6.680862     10.644033
  O      -3.304221     -6.389191     11.839139
  C      -3.417462     -8.167727     10.276317
  O      -2.983407     -8.733503      9.313301
  F      -4.022208     -8.871743     11.272369
  C      -3.076077     -4.324968      9.956806
  C      -2.988356     -3.361116      8.987267
  C      -3.134513     -3.662114      7.602965
  C      -2.789243     -2.627325      6.699119
  O      -2.868420     -2.673470      5.435301
  H      -0.294323     -2.928017      1.665697
  H      -1.088413      1.195612      0.807146
  H      -3.279699      1.008708      1.951773
  H      -4.921804     -0.114575      2.963544
  H      -7.164387     -5.740424      5.178945
  H     -10.851405     -3.609503      4.445884
  H      -9.726402     -2.374475      2.569032
  H      -6.135558     -2.857609      1.541495
  H      -3.527933     -7.047497      7.955615
  H      -2.978626     -4.089632     11.015615
  H      -2.786877     -2.322837      9.260614
  H      -2.348208     -1.712150      7.130909
  N      -5.462028     -3.436032      5.599357
  H      -6.017193     -2.691321      6.028236
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249043294889
  N      -2.647892     -3.460909      2.942630
  C      -1.670240     -4.531628      2.683093
  C      -2.083744     -5.853433      3.297437
  N      -3.546782     -5.935913      3.322766
  C      -4.152399     -5.937388      1.983476
  C      -5.615598     -5.538966      2.114678
  N      -5.764816     -4.667544      3.278862
  Mo     -4.264716     -3.918696      4.410300
  N      -3.590710     -5.354811      5.876137
  C      -3.636317     -6.792535      5.596257
  C      -4.044488     -7.033911      4.155663
  H      -4.378701     -7.293587      6.239014
  H      -2.659945     -7.255371      5.822802
  H      -5.138163     -7.039184      4.073849
  H      -3.668848     -8.007422      3.793959
  H      -5.948558     -5.052227      1.182182
  H      -6.271074     -6.418662      2.251436
  H      -3.618406     -5.205804      1.368146
  H      -4.051625     -6.929000      1.508637
  H      -0.680166     -4.268121      3.091381
  H      -1.533345     -4.643346      1.592545
  H      -1.731949     -5.916700      4.333244
  H      -1.645153     -6.697493      2.735027
  C      -2.245161     -2.263607      2.418233
  C      -0.998967     -2.106145      1.753603
  C      -0.582962     -0.899380      1.183771
  C       0.758493     -0.892627      0.568472
  O       1.526426     -1.854813      0.564872
  C       1.216961      0.372192     -0.162235
  O       0.583717      1.070631     -0.898074
  F       2.548027      0.594027      0.037364
  C      -1.403267      0.254151      1.251162
  C      -2.616320      0.144359      1.886167
  C      -3.061939     -1.072015      2.467863
  C      -4.343014     -1.051390      3.048235
  O      -4.920172     -2.001275      3.654038
  C      -7.116301     -4.343336      3.558475
  C      -7.744648     -5.017405      4.612332
  C      -9.083510     -4.756675      4.934682
  C      -9.795511     -5.478500      6.007670
  O     -10.973517     -5.295507      6.294337
  C      -9.009551     -6.491657      6.856295
  O      -7.896427     -6.395509      7.282925
  F      -9.790694     -7.558639      7.176475
  C      -9.805062     -3.793295      4.191775
  C      -9.186194     -3.119614      3.157885
  C      -7.840152     -3.378837      2.822730
  C      -7.195528     -2.603663      1.744110
  O      -7.755344     -1.722119      1.104938
  C      -3.399783     -5.023427      7.183943
  C      -3.402570     -6.003869      8.212965
  C      -3.267545     -5.676351      9.563960
  C      -3.341212     -6.680018     10.645085
  O      -3.318364     -6.386472     11.839982
  C      -3.416424     -8.167461     10.278594
  O      -2.982627     -8.731711      9.314512
  F      -4.014112     -8.874311     11.277042
  C      -3.086097     -4.324294      9.956818
  C      -2.996783     -3.360681      8.987192
  C      -3.138364     -3.662554      7.602676
  C      -2.790189     -2.628246      6.699220
  O      -2.865120     -2.674497      5.435107
  H      -0.295786     -2.928063      1.662179
  H      -1.090681      1.195781      0.805975
  H      -3.280729      1.008710      1.953187
  H      -4.922042     -0.115147      2.965468
  H      -7.164171     -5.743300      5.177889
  H     -10.846181     -3.601632      4.451598
  H      -9.719442     -2.365422      2.576799
  H      -6.132208     -2.860035      1.541730
  H      -3.526472     -7.048808      7.956039
  H      -2.992429     -4.088270     11.015822
  H      -2.797487     -2.322063      9.260853
  H      -2.350441     -1.712958      7.132153
  N      -5.458578     -3.436216      5.600478
  H      -6.004991     -2.681818      6.023991
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249052020523
  N      -2.647548     -3.461079      2.942364
  C      -1.670158     -4.531847      2.681650
  C      -2.082820     -5.853457      3.296579
  N      -3.545768     -5.937140      3.321920
  C      -4.152391     -5.938421      1.983119
  C      -5.615665     -5.540717      2.115836
  N      -5.764032     -4.668357      3.279360
  Mo     -4.263249     -3.919569      4.409640
  N      -3.589930     -5.355056      5.875012
  C      -3.634417     -6.792935      5.595660
  C      -4.042239     -7.035344      4.155035
  H      -4.376562     -7.293979      6.238625
  H      -2.657851     -7.255141      5.822689
  H      -5.135942     -7.041820      4.073486
  H      -3.665507     -8.008613      3.793889
  H      -5.949961     -5.054742      1.183386
  H      -6.270441     -6.420713      2.253998
  H      -3.619268     -5.206312      1.367621
  H      -4.051595     -6.929799      1.507811
  H      -0.679644     -4.268180      3.088695
  H      -1.534743     -4.643441      1.590899
  H      -1.731284     -5.915475      4.332576
  H      -1.643270     -6.697598      2.735057
  C      -2.244968     -2.263562      2.418059
  C      -0.998916     -2.106096      1.753240
  C      -0.583184     -0.899308      1.183245
  C       0.758086     -0.892413      0.567556
  O       1.526402     -1.854266      0.564003
  C       1.215668      0.372284     -0.164006
  O       0.582115      1.069202     -0.900980
  F       2.546347      0.595761      0.036309
  C      -1.403504      0.254184      1.250653
  C      -2.616435      0.144348      1.885875
  C      -3.061743     -1.072074      2.467706
  C      -4.342862     -1.051776      3.048048
  O      -4.919473     -2.001766      3.654086
  C      -7.115259     -4.343789      3.559759
  C      -7.743852     -5.019364      4.612260
  C      -9.082077     -4.757298      4.936225
  C      -9.795051     -5.479738      6.008459
  O     -10.971874     -5.293052      6.297334
  C      -9.011640     -6.498762      6.852578
  O      -7.895915     -6.411092      7.274174
  F      -9.798533     -7.561042      7.175061
  C      -9.802483     -3.790938      4.196163
  C      -9.183347     -3.115883      3.163199
  C      -7.838108     -3.376612      2.826318
  C      -7.193278     -2.601290      1.747985
  O      -7.751390     -1.716283      1.112123
  C      -3.400392     -5.023263      7.183064
  C      -3.403993     -6.003386      8.212293
  C      -3.271101     -5.675324      9.563471
  C      -3.345836     -6.678384     10.645122
  O      -3.326261     -6.383712     11.839851
  C      -3.418189     -8.166250     10.279585
  O      -2.986476     -8.730051      9.314254
  F      -4.011032     -8.874051     11.280174
  C      -3.090858     -4.323043      9.956023
  C      -3.000260     -3.359734      8.986127
  C      -3.139870     -3.662230      7.601645
  C      -2.790317     -2.627986      6.698375
  O      -2.864215     -2.673724      5.434246
  H      -0.295558     -2.927845      1.661523
  H      -1.091100      1.195787      0.805253
  H      -3.280935      1.008609      1.953048
  H      -4.922287     -0.115829      2.964791
  H      -7.164069     -5.747089      5.176136
  H     -10.843049     -3.598214      4.457418
  H      -9.715989     -2.359680      2.584173
  H      -6.131474     -2.861314      1.542341
  H      -3.526915     -7.048605      7.956130
  H      -2.998901     -4.086449     11.015048
  H      -2.801577     -2.321028      9.259878
  H      -2.350334     -1.713122      7.131987
  N      -5.457352     -3.435923      5.600696
  H      -5.997181     -2.674234      6.019884
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249062061470
  N      -2.648133     -3.461148      2.943889
  C      -1.669658     -4.531176      2.682861
  C      -2.080265     -5.853122      3.298056
  N      -3.543108     -5.939413      3.322812
  C      -4.150191     -5.940514      1.984201
  C      -5.613621     -5.544313      2.118178
  N      -5.761314     -4.670012      3.280288
  Mo     -4.260407     -3.922155      4.410729
  N      -3.588351     -5.356813      5.875569
  C      -3.631483     -6.794912      5.596631
  C      -4.038252     -7.038188      4.155892
  H      -4.373531     -7.296118      6.239466
  H      -2.654684     -7.256136      5.824663
  H      -5.131988     -7.045864      4.074242
  H      -3.660151     -8.011013      3.795094
  H      -5.949782     -5.059926      1.185534
  H      -6.267382     -6.424728      2.258544
  H      -3.618205     -5.207240      1.369091
  H      -4.048706     -6.931414      1.508071
  H      -0.679302     -4.265957      3.089175
  H      -1.535093     -4.642722      1.592015
  H      -1.729357     -5.914080      4.334334
  H      -1.638860     -6.696689      2.737134
  C      -2.247135     -2.263392      2.418359
  C      -1.001934     -2.105387      1.752374
  C      -0.588137     -0.898831      1.180279
  C       0.752367     -0.891414      0.563041
  O       1.521494     -1.852655      0.559332
  C       1.208053      0.373130     -0.169892
  O       0.573609      1.068595     -0.907429
  F       2.538580      0.598469      0.030050
  C      -1.409652      0.253802      1.247008
  C      -2.621637      0.143506      1.883982
  C      -3.064895     -1.072658      2.467880
  C      -4.344818     -1.052723      3.051037
  O      -4.919270     -2.002528      3.659289
  C      -7.112207     -4.343435      3.559916
  C      -7.743108     -5.020117      4.609985
  C      -9.080597     -4.754722      4.934396
  C      -9.796394     -5.476744      6.005274
  O     -10.972023     -5.284997      6.295443
  C      -9.017649     -6.502571      6.845722
  O      -7.900143     -6.424150      7.264259
  F      -9.811531     -7.559758      7.168537
  C      -9.797691     -3.784107      4.196930
  C      -9.176218     -3.108145      3.165698
  C      -7.831911     -3.372242      2.828398
  C      -7.184556     -2.597574      1.751130
  O      -7.738734     -1.707570      1.118843
  C      -3.400342     -5.024742      7.184021
  C      -3.405121     -6.004591      8.213419
  C      -3.273662     -5.676303      9.564767
  C      -3.349111     -6.679152     10.646578
  O      -3.330970     -6.384028     11.841245
  C      -3.420323     -8.167353     10.281518
  O      -2.991005     -8.730763      9.314825
  F      -4.009208     -8.875737     11.283811
  C      -3.093922     -4.323985      9.957284
  C      -3.002085     -3.360904      8.987159
  C      -3.140250     -3.663790      7.602694
  C      -2.789184     -2.629416      6.699808
  O      -2.862754     -2.674264      5.435708
  H      -0.297500     -2.926237      1.660884
  H      -1.098853      1.195142      0.799913
  H      -3.286888      1.007178      1.951214
  H      -4.924913     -0.117148      2.968245
  H      -7.165688     -5.751006      5.172191
  H     -10.837643     -3.588926      4.458801
  H      -9.706635     -2.349017      2.588466
  H      -6.124796     -2.863516      1.542464
  H      -3.527497     -7.050002      7.957981
  H      -3.003087     -4.086918     11.016292
  H      -2.803600     -2.322219      9.261089
  H      -2.348306     -1.715405      7.134289
  N      -5.456015     -3.437650      5.602175
  H      -5.987764     -2.663812      6.009721
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249067127911
  N      -2.648283     -3.460667      2.944824
  C      -1.669187     -4.530396      2.684244
  C      -2.079349     -5.852603      3.299062
  N      -3.542208     -5.939604      3.323308
  C      -4.149057     -5.940192      1.984544
  C      -5.612735     -5.545591      2.118980
  N      -5.760564     -4.670508      3.280546
  Mo     -4.259825     -3.923080      4.411436
  N      -3.587942     -5.356843      5.875709
  C      -3.631472     -6.795163      5.596976
  C      -4.037118     -7.038763      4.156071
  H      -4.374193     -7.295843      6.239391
  H      -2.654933     -7.256309      5.826228
  H      -5.130809     -7.047026      4.073709
  H      -3.658144     -8.011238      3.795320
  H      -5.950120     -5.061965      1.186375
  H      -6.265722     -6.426458      2.260190
  H      -3.617905     -5.205474      1.370434
  H      -4.046506     -6.930446      1.507320
  H      -0.679123     -4.264642      3.090890
  H      -1.534373     -4.641871      1.593435
  H      -1.728931     -5.913976      4.335474
  H      -1.637547     -6.695783      2.737869
  C      -2.247892     -2.263003      2.418572
  C      -1.002916     -2.104843      1.752369
  C      -0.589792     -0.898541      1.179128
  C       0.750527     -0.891195      0.561552
  O       1.519673     -1.852462      0.557902
  C       1.206074      0.373242     -0.171526
  O       0.571518      1.069302     -0.908391
  F       2.536967      0.597897      0.027414
  C      -1.411969      0.253670      1.245102
  C      -2.623662      0.143268      1.882605
  C      -3.066158     -1.072619      2.467636
  C      -4.345434     -1.052733      3.052111
  O      -4.919024     -2.002474      3.661256
  C      -7.111424     -4.343460      3.559805
  C      -7.742773     -5.020695      4.609089
  C      -9.080221     -4.754952      4.933466
  C      -9.796466     -5.476655      6.004283
  O     -10.971925     -5.283908      6.294604
  C      -9.018772     -6.503582      6.844538
  O      -7.900466     -6.427661      7.261381
  F      -9.814840     -7.558500      7.169314
  C      -9.796787     -3.783713      4.196450
  C      -9.174798     -3.107202      3.165695
  C      -7.830567     -3.371480      2.828656
  C      -7.182427     -2.596516      1.752064
  O      -7.735809     -1.705428      1.120614
  C      -3.399988     -5.024849      7.184405
  C      -3.405984     -6.004632      8.213817
  C      -3.273696     -5.676729      9.565168
  C      -3.350056     -6.679755     10.646788
  O      -3.330179     -6.384957     11.841486
  C      -3.424518     -8.167950     10.281622
  O      -2.997530     -8.731924      9.314187
  F      -4.013334     -8.875349     11.284429
  C      -3.092067     -4.324746      9.957880
  C      -2.999647     -3.361701      8.987712
  C      -3.138799     -3.664324      7.603290
  C      -2.787863     -2.629690      6.700544
  O      -2.863151     -2.673986      5.436630
  H      -0.298026     -2.925367      1.661473
  H      -1.101812      1.194811      0.797145
  H      -3.289275      1.006694      1.949489
  H      -4.925762     -0.117263      2.969755
  H      -7.165820     -5.752432      5.170664
  H     -10.836701     -3.588411      4.458354
  H      -9.704942     -2.347635      2.588804
  H      -6.122912     -2.863289      1.543113
  H      -3.529725     -7.049847      7.958450
  H      -3.000425     -4.087747     11.016826
  H      -2.800059     -2.323240      9.261664
  H      -2.345772     -1.716314      7.135094
  N      -5.456678     -3.438307      5.602309
  H      -5.984948     -2.658811      6.003755
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249072438804
  N      -2.649254     -3.460164      2.947057
  C      -1.668458     -4.528840      2.687506
  C      -2.077040     -5.851848      3.301764
  N      -3.539892     -5.940417      3.325502
  C      -4.146043     -5.940853      1.986308
  C      -5.609849     -5.547365      2.120354
  N      -5.757790     -4.671346      3.281235
  Mo     -4.257654     -3.925308      4.413748
  N      -3.586302     -5.358152      5.877634
  C      -3.629829     -6.796661      5.598806
  C      -4.034424     -7.040224      4.157791
  H      -4.373117     -7.297248      6.240595
  H      -2.653393     -7.257457      5.829080
  H      -5.128052     -7.049224      4.074572
  H      -3.654473     -8.012179      3.796695
  H      -5.948008     -5.064717      1.187525
  H      -6.262473     -6.428378      2.262508
  H      -3.615334     -5.205052      1.373151
  H      -4.042348     -6.930659      1.508438
  H      -0.679071     -4.261515      3.094775
  H      -1.532897     -4.640288      1.596828
  H      -1.726824     -5.913933      4.338180
  H      -1.634455     -6.694074      2.739755
  C      -2.250769     -2.262535      2.418998
  C      -1.006925     -2.103919      1.751109
  C      -0.595826     -0.898039      1.175264
  C       0.743549     -0.890591      0.555802
  O       1.512856     -1.851847      0.551630
  C       1.198100      0.373639     -0.177974
  O       0.562416      1.070900     -0.912756
  F       2.529829      0.597016      0.017565
  C      -1.419329      0.253257      1.240717
  C      -2.629743      0.142554      1.880603
  C      -3.070068     -1.072860      2.468269
  C      -4.347302     -1.052887      3.057004
  O      -4.918672     -2.002433      3.668700
  C      -7.108597     -4.342568      3.558937
  C      -7.742110     -5.019650      4.607028
  C      -9.079545     -4.752106      4.929988
  C      -9.797807     -5.473327      5.999636
  O     -10.973488     -5.279567      6.288508
  C      -9.022387     -6.501328      6.840844
  O      -7.904616     -6.426598      7.259296
  F      -9.820106     -7.555282      7.164154
  C      -9.793855     -3.779406      4.192780
  C      -9.169665     -3.103092      3.163152
  C      -7.825475     -3.369190      2.827578
  C      -7.174702     -2.594612      1.752232
  O      -7.725610     -1.701619      1.121344
  C      -3.398813     -5.026491      7.186722
  C      -3.406302     -6.006382      8.215931
  C      -3.273512     -5.679172      9.567362
  C      -3.351086     -6.682654     10.648467
  O      -3.329242     -6.388619     11.843298
  C      -3.429413     -8.170573     10.282633
  O      -3.003643     -8.735070      9.314938
  F      -4.020017     -8.876915     11.284974
  C      -3.090032     -4.327593      9.960558
  C      -2.996918     -3.364402      8.990606
  C      -3.136693     -3.666429      7.606063
  C      -2.785668     -2.631538      6.703656
  O      -2.862072     -2.675537      5.439860
  H      -0.301191     -2.923748      1.660688
  H      -1.110973      1.194057      0.790825
  H      -3.296015      1.005473      1.947543
  H      -4.927999     -0.117498      2.976507
  H      -7.166880     -5.752762      5.168576
  H     -10.833779     -3.582775      4.453616
  H      -9.698097     -2.342453      2.586112
  H      -6.115652     -2.863609      1.543627
  H      -3.531398     -7.051291      7.960085
  H      -2.997794     -4.090937     11.019522
  H      -2.796341     -2.326175      9.264725
  H      -2.342864     -1.718577      7.138323
  N      -5.456403     -3.441046      5.604093
  H      -5.979458     -2.651722      5.993351
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249074125522
  N      -2.649214     -3.459810      2.947128
  C      -1.668104     -4.528293      2.688069
  C      -2.076812     -5.851616      3.301773
  N      -3.539697     -5.939814      3.325666
  C      -4.145577     -5.940070      1.986296
  C      -5.609385     -5.546596      2.120023
  N      -5.757428     -4.671052      3.281294
  Mo     -4.257360     -3.925462      4.414114
  N      -3.586222     -5.357775      5.877692
  C      -3.630205     -6.796349      5.598798
  C      -4.034336     -7.039822      4.157682
  H      -4.374055     -7.296651      6.240172
  H      -2.654011     -7.257359      5.829568
  H      -5.127892     -7.049257      4.073871
  H      -3.653952     -8.011583      3.796479
  H      -5.947416     -5.063723      1.187280
  H      -6.262144     -6.427570      2.261864
  H      -3.614785     -5.204059      1.373474
  H      -4.041580     -6.929770      1.508285
  H      -0.678949     -4.260936      3.095928
  H      -1.531885     -4.639623      1.597472
  H      -1.726309     -5.914649      4.338029
  H      -1.634712     -6.693573      2.738983
  C      -2.250924     -2.262255      2.418847
  C      -1.007234     -2.103697      1.750652
  C      -0.596212     -0.897910      1.174551
  C       0.743032     -0.890683      0.554809
  O       1.511993     -1.852244      0.550315
  C       1.197970      0.373548     -0.178647
  O       0.562175      1.071919     -0.912309
  F       2.530095      0.595602      0.015629
  C      -1.419735      0.253379      1.240119
  C      -2.629957      0.142767      1.880370
  C      -3.070193     -1.072552      2.468313
  C      -4.347013     -1.052423      3.057782
  O      -4.918243     -2.002033      3.669587
  C      -7.108343     -4.342603      3.559053
  C      -7.741438     -5.019531      4.607639
  C      -9.079091     -4.752797      4.930321
  C      -9.796876     -5.474358      5.999957
  O     -10.973117     -5.282245      6.287807
  C      -9.020468     -6.500445      6.842571
  O      -7.902974     -6.423593      7.261463
  F      -9.816752     -7.555114      7.166579
  C      -9.794049     -3.780999      4.192442
  C      -9.170260     -3.104779      3.162606
  C      -7.825790     -3.370109      2.827292
  C      -7.175312     -2.595151      1.752032
  O      -7.726923     -1.703112      1.120406
  C      -3.398704     -5.026394      7.186983
  C      -3.407151     -6.006387      8.215986
  C      -3.273886     -5.679602      9.567472
  C      -3.352523     -6.683176     10.648412
  O      -3.329576     -6.389365     11.843289
  C      -3.433607     -8.170820     10.282369
  O      -3.008317     -8.736049      9.314889
  F      -4.026155     -8.876136     11.284329
  C      -3.088951     -4.328268      9.960826
  C      -2.995343     -3.364976      8.991063
  C      -3.135684     -3.666577      7.606456
  C      -2.784755     -2.631727      6.704079
  O      -2.861667     -2.675913      5.440329
  H      -0.301606     -2.923615      1.660302
  H      -1.111489      1.194134      0.790072
  H      -3.296168      1.005730      1.947356
  H      -4.927604     -0.116915      2.977978
  H      -7.165705     -5.751925      5.169581
  H     -10.834163     -3.584925      4.452937
  H      -9.699103     -2.344710      2.585197
  H      -6.115723     -2.862742      1.544318
  H      -3.533487     -7.051030      7.959682
  H      -2.996242     -4.091942     11.019828
  H      -2.793951     -2.326909      9.265202
  H      -2.341800     -1.718725      7.138499
  N      -5.456420     -3.441133      5.604091
  H      -5.977633     -2.649507      5.991227
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249075741691
  N      -2.649640     -3.459662      2.947946
  C      -1.667556     -4.527396      2.689404
  C      -2.075373     -5.851360      3.302623
  N      -3.538230     -5.940067      3.326794
  C      -4.143867     -5.940619      1.987240
  C      -5.607526     -5.546292      2.120277
  N      -5.755416     -4.671189      3.281870
  Mo     -4.255423     -3.926672      4.415404
  N      -3.584739     -5.358454      5.878741
  C      -3.628614     -6.797050      5.599718
  C      -4.032427     -7.040488      4.158510
  H      -4.372814     -7.297360      6.240686
  H      -2.652523     -7.258106      5.830730
  H      -5.125922     -7.050855      4.074205
  H      -3.651252     -8.011905      3.797166
  H      -5.944858     -5.063150      1.187426
  H      -6.260887     -6.426891      2.261783
  H      -3.612579     -5.205163      1.374198
  H      -4.039944     -6.930598      1.509826
  H      -0.678770     -4.259203      3.097666
  H      -1.530724     -4.638607      1.598893
  H      -1.724319     -5.915053      4.338654
  H      -1.633238     -6.692730      2.739007
  C      -2.252507     -2.262005      2.418850
  C      -1.009612     -2.103231      1.749310
  C      -0.599735     -0.897627      1.171947
  C       0.738852     -0.890365      0.550809
  O       1.507978     -1.851866      0.546231
  C       1.192872      0.373483     -0.183773
  O       0.555671      1.072566     -0.915601
  F       2.525647      0.594440      0.006917
  C      -1.423760      0.253294      1.237843
  C      -2.633032      0.142601      1.879846
  C      -3.072080     -1.072558      2.469089
  C      -4.347540     -1.052293      3.061285
  O      -4.917540     -2.001917      3.674420
  C      -7.106320     -4.342081      3.559091
  C      -7.740412     -5.018842      4.607378
  C      -9.078042     -4.751324      4.929335
  C      -9.796852     -5.473466      5.997809
  O     -10.973389     -5.281609      6.284542
  C      -9.021172     -6.499857      6.840714
  O      -7.904403     -6.422356      7.261436
  F      -9.817079     -7.555329      7.162547
  C      -9.791925     -3.778654      4.191430
  C      -9.167184     -3.102617      3.162218
  C      -7.822705     -3.369018      2.827368
  C      -7.171219     -2.594174      1.752612
  O      -7.721799     -1.701432      1.121102
  C      -3.398036     -5.027406      7.188369
  C      -3.407727     -6.007514      8.217092
  C      -3.275161     -5.681026      9.568749
  C      -3.355253     -6.684613     10.649498
  O      -3.332092     -6.391008     11.844462
  C      -3.438397     -8.171860     10.283102
  O      -3.012445     -8.737732      9.316305
  F      -4.033813     -8.876334     11.284112
  C      -3.089595     -4.329828      9.962278
  C      -2.995097     -3.366410      8.992798
  C      -3.134831     -3.667671      7.608033
  C      -2.783423     -2.632960      6.705829
  O      -2.859692     -2.677477      5.442005
  H      -0.303732     -2.922905      1.658871
  H      -1.116505      1.193911      0.786855
  H      -3.299391      1.005412      1.947315
  H      -4.928267     -0.116773      2.982963
  H      -7.165364     -5.751522      5.169636
  H     -10.832050     -3.581784      4.451295
  H      -9.695061     -2.341863      2.584822
  H      -6.111779     -2.862556      1.545130
  H      -3.534672     -7.051971      7.960225
  H      -2.997333     -4.093837     11.021400
  H      -2.793468     -2.328415      9.267065
  H      -2.340874     -1.719722      7.140164
  N      -5.455114     -3.442800      5.605565
  H      -5.971978     -2.644661      5.985419
76
Coordinates from ORCA-job /scratch/magstr/orcajob__5668047-aEGX/orca E -6611.249075756094
  N      -2.649549     -3.459735      2.947645
  C      -1.667501     -4.527457      2.689103
  C      -2.075400     -5.851432      3.302285
  N      -3.538248     -5.940007      3.326599
  C      -4.143964     -5.940697      1.987089
  C      -5.607543     -5.545797      2.120025
  N      -5.755417     -4.671066      3.281875
  Mo     -4.255259     -3.926579      4.415262
  N      -3.584697     -5.358401      5.878555
  C      -3.628558     -6.796955      5.599549
  C      -4.032378     -7.040441      4.158287
  H      -4.372762     -7.297245      6.240528
  H      -2.652503     -7.258137      5.830479
  H      -5.125876     -7.050928      4.073980
  H      -3.651122     -8.011865      3.797044
  H      -5.944380     -5.062242      1.187209
  H      -6.261196     -6.426244      2.261085
  H      -3.612373     -5.205744      1.373704
  H      -4.040410     -6.930904      1.510077
  H      -0.678733     -4.259258      3.097405
  H      -1.530586     -4.638664      1.598599
  H      -1.724191     -5.915134      4.338268
  H      -1.633375     -6.692841      2.738649
  C      -2.252320     -2.262028      2.418750
  C      -1.009370     -2.103255      1.749262
  C      -0.599435     -0.897617      1.172060
  C       0.739194     -0.890330      0.550958
  O       1.508422     -1.851736      0.546626
  C       1.193033      0.373410     -0.183971
  O       0.555587      1.072346     -0.915734
  F       2.525790      0.594485      0.006431
  C      -1.423367      0.253367      1.238070
  C      -2.632651      0.142687      1.880045
  C      -3.071781     -1.072530      2.469119
  C      -4.347298     -1.052262      3.061209
  O      -4.917414     -2.001910      3.674196
  C      -7.106312     -4.342179      3.559290
  C      -7.740197     -5.019054      4.607638
  C      -9.077775     -4.751669      4.929851
  C      -9.796390     -5.474027      5.998362
  O     -10.972863     -5.282285      6.285331
  C      -9.020440     -6.500435      6.840983
  O      -7.903735     -6.422642      7.261807
  F      -9.815980     -7.556320      7.162485
  C      -9.791860     -3.778972      4.192171
  C      -9.167359     -3.102816      3.162915
  C      -7.822906     -3.369095      2.827779
  C      -7.171765     -2.594121      1.752915
  O      -7.722643     -1.701577      1.121388
  C      -3.398250     -5.027357      7.188219
  C      -3.408154     -6.007439      8.216933
  C      -3.275804     -5.680836      9.568620
  C      -3.355999     -6.684285     10.649452
  O      -3.332903     -6.390587     11.844416
  C      -3.439128     -8.171500     10.283162
  O      -3.012725     -8.737564      9.316690
  F      -4.035416     -8.875777     11.283864
  C      -3.090313     -4.329596      9.962039
  C      -2.995589     -3.366211      8.992550
  C      -3.135022     -3.667568      7.607795
  C      -2.783311     -2.633017      6.705535
  O      -2.859248     -2.677643      5.441659
  H      -0.303527     -2.922956      1.658757
  H      -1.116040      1.194005      0.787174
  H      -3.298934      1.005544      1.947637
  H      -4.927970     -0.116708      2.982876
  H      -7.164969     -5.751638      5.169833
  H     -10.831950     -3.582160      4.452233
  H      -9.695348     -2.342023      2.585674
  H      -6.112259     -2.862206      1.545403
  H      -3.535114     -7.051920      7.960123
  H      -2.998258     -4.093590     11.021181
  H      -2.794006     -2.328206      9.266808
  H      -2.340791     -1.719731      7.139796
  N      -5.454818     -3.442677      5.605554
  H      -5.971378     -2.644448      5.985657
