77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.597109890744
  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      -5.326920     -4.155039      6.421219
  H      -6.070713     -2.964842      5.528684
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.620556489028
  N      -2.779500     -3.579121      2.418277
  C      -2.208917     -4.529737      1.462753
  C      -2.132290     -5.881323      2.137319
  N      -3.405678     -6.070926      2.854805
  C      -4.463137     -6.416683      1.881770
  C      -5.788125     -6.167827      2.555095
  N      -5.634841     -4.976928      3.394419
  Mo     -4.020218     -4.041229      3.920223
  N      -3.334552     -5.261826      5.312637
  C      -2.702885     -6.568475      5.107629
  C      -3.274640     -7.166942      3.843041
  H      -2.862712     -7.235376      5.962346
  H      -1.613902     -6.411966      5.021884
  H      -4.261390     -7.591161      4.054489
  H      -2.629989     -7.961879      3.444824
  H      -6.578945     -6.012336      1.807894
  H      -6.108897     -7.016150      3.182228
  H      -4.378653     -5.769226      1.002745
  H      -4.359842     -7.462042      1.560862
  H      -1.217706     -4.225350      1.114181
  H      -2.852945     -4.554913      0.568968
  H      -1.308654     -5.884011      2.861774
  H      -1.971889     -6.686043      1.406229
  C      -2.254612     -2.296087      2.290377
  C      -0.899057     -2.071293      2.024815
  C      -0.388860     -0.791770      1.800506
  C       1.060843     -0.665089      1.596816
  O       1.843714     -1.601194      1.545763
  C       1.615568      0.752331      1.441395
  O       2.127025      1.259823      0.501117
  F       1.507412      1.433471      2.631590
  C      -1.258870      0.325824      1.761368
  C      -2.584529      0.148575      2.054017
  C      -3.101575     -1.131568      2.390964
  C      -4.421109     -1.266237      2.837794
  O      -4.837707     -2.351507      3.380279
  C      -6.946856     -4.725124      3.909355
  C      -7.330303     -5.323902      5.119186
  C      -8.627274     -5.157167      5.617115
  C      -9.042028     -5.674350      6.956706
  O     -10.069515     -6.292265      7.153967
  C      -8.179665     -5.223176      8.123363
  O      -7.257417     -4.448474      8.108716
  F      -8.770539     -5.506649      9.316018
  C      -9.572466     -4.439351      4.866670
  C      -9.197414     -3.845416      3.675780
  C      -7.886433     -3.966729      3.185773
  C      -7.503446     -3.276118      1.938025
  O      -8.253255     -2.598130      1.264505
  C      -3.341944     -4.899118      6.669183
  C      -3.918019     -5.725599      7.630042
  C      -3.918617     -5.365816      8.983497
  C      -4.652390     -6.143385     10.005850
  O      -4.313537     -6.184130     11.186731
  C      -5.912495     -6.819411      9.559667
  O      -6.509559     -6.690443      8.510283
  F      -6.476463     -7.557453     10.544412
  C      -3.184503     -4.234858      9.400078
  C      -2.594952     -3.412687      8.468881
  C      -2.715522     -3.683691      7.086162
  C      -2.238935     -2.781525      6.093632
  O      -2.590339     -2.853615      4.884866
  H      -0.173459     -2.880430      2.047967
  H      -0.875232      1.313754      1.524347
  H      -3.263710      0.996321      2.078425
  H      -5.131893     -0.436193      2.764017
  H      -6.627797     -5.948070      5.661834
  H     -10.587981     -4.346587      5.240493
  H      -9.911228     -3.271870      3.090347
  H      -6.434993     -3.406468      1.648344
  H      -4.413471     -6.639053      7.320028
  H      -3.134445     -4.015851     10.462427
  H      -2.068638     -2.515406      8.783588
  H      -1.545210     -1.978800      6.379791
  N      -5.253289     -3.525152      5.547215
  H      -5.262175     -3.962944      6.467470
  H      -5.949513     -2.776428      5.538669
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.639346364484
  N      -2.758517     -3.561343      2.410290
  C      -2.185345     -4.523282      1.459841
  C      -2.115724     -5.871924      2.134454
  N      -3.399383     -6.071149      2.844287
  C      -4.452896     -6.417051      1.858954
  C      -5.785778     -6.181737      2.515814
  N      -5.663497     -4.984218      3.364457
  Mo     -4.026166     -4.036826      3.920049
  N      -3.339235     -5.280872      5.332146
  C      -2.710857     -6.589780      5.105151
  C      -3.275530     -7.172849      3.834813
  H      -2.877501     -7.267364      5.953254
  H      -1.618155     -6.439034      5.023960
  H      -4.267916     -7.596120      4.033073
  H      -2.628151     -7.967686      3.431963
  H      -6.568300     -6.033991      1.754850
  H      -6.106857     -7.038313      3.136847
  H      -4.359836     -5.764780      0.982151
  H      -4.336543     -7.463477      1.535019
  H      -1.189874     -4.218253      1.117814
  H      -2.822954     -4.551261      0.559391
  H      -1.297538     -5.876198      2.867753
  H      -1.949419     -6.679301      1.402908
  C      -2.232641     -2.270029      2.281325
  C      -0.874377     -2.047048      2.012862
  C      -0.364346     -0.764402      1.791187
  C       1.092629     -0.638179      1.581317
  O       1.875583     -1.579628      1.523707
  C       1.663998      0.777349      1.425089
  O       2.178009      1.272276      0.472090
  F       1.567523      1.454227      2.623129
  C      -1.234265      0.356447      1.759471
  C      -2.565585      0.178386      2.055335
  C      -3.081554     -1.104166      2.387286
  C      -4.407871     -1.231206      2.835929
  O      -4.848136     -2.315384      3.376616
  C      -6.984026     -4.740587      3.880690
  C      -7.323082     -5.304621      5.120836
  C      -8.606258     -5.145099      5.652485
  C      -8.938652     -5.608638      7.034650
  O      -9.924754     -6.261592      7.314152
  C      -8.039508     -5.036264      8.147543
  O      -7.192360     -4.197624      8.022087
  F      -8.557550     -5.299638      9.377812
  C      -9.597359     -4.478889      4.901998
  C      -9.265374     -3.916384      3.678126
  C      -7.957082     -4.022188      3.157248
  C      -7.616725     -3.362804      1.876166
  O      -8.405920     -2.718604      1.197568
  C      -3.351781     -4.930456      6.694416
  C      -3.939046     -5.770340      7.641282
  C      -3.961692     -5.419601      9.001405
  C      -4.706225     -6.209556     10.017679
  O      -4.376047     -6.242990     11.198664
  C      -5.980303     -6.918974      9.578774
  O      -6.577115     -6.810245      8.533909
  F      -6.512730     -7.653712     10.576493
  C      -3.239432     -4.282277      9.435326
  C      -2.639929     -3.446426      8.509994
  C      -2.741114     -3.712454      7.122740
  C      -2.256824     -2.790052      6.137756
  O      -2.584786     -2.843552      4.917182
  H      -0.148910     -2.863382      2.030207
  H      -0.850233      1.351891      1.525102
  H      -3.248601      1.031771      2.084685
  H      -5.113801     -0.392991      2.761937
  H      -6.582813     -5.886165      5.669698
  H     -10.608470     -4.390303      5.305988
  H     -10.010160     -3.374150      3.090288
  H      -6.551976     -3.482464      1.558712
  H      -4.428979     -6.686120      7.311333
  H      -3.204854     -4.064310     10.504658
  H      -2.122872     -2.539982      8.837408
  H      -1.571514     -1.982496      6.445271
  N      -5.242038     -3.468316      5.504048
  H      -5.279527     -3.877713      6.432615
  H      -5.911559     -2.701484      5.453103
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.650418539331
  N      -2.745233     -3.559212      2.413667
  C      -2.163724     -4.532436      1.478052
  C      -2.092957     -5.874346      2.160049
  N      -3.385486     -6.089520      2.855728
  C      -4.431207     -6.439806      1.857529
  C      -5.777384     -6.219882      2.495752
  N      -5.688089     -5.019607      3.349100
  Mo     -4.038075     -4.055321      3.929793
  N      -3.343730     -5.307034      5.367952
  C      -2.712105     -6.612329      5.125803
  C      -3.267161     -7.188718      3.852110
  H      -2.882012     -7.297344      5.968365
  H      -1.618073     -6.462098      5.051022
  H      -4.263417     -7.610872      4.035502
  H      -2.616751     -7.982238      3.449221
  H      -6.549673     -6.082762      1.721380
  H      -6.098841     -7.082202      3.110067
  H      -4.326261     -5.783772      0.984553
  H      -4.297494     -7.484394      1.531367
  H      -1.167067     -4.221594      1.142942
  H      -2.792232     -4.571379      0.571276
  H      -1.285580     -5.872249      2.905632
  H      -1.912457     -6.685620      1.435033
  C      -2.231743     -2.264022      2.271995
  C      -0.875948     -2.035852      1.993203
  C      -0.377629     -0.749954      1.765436
  C       1.078697     -0.614850      1.541058
  O       1.866114     -1.552783      1.478422
  C       1.651240      0.799713      1.371439
  O       2.155109      1.278670      0.405374
  F       1.571756      1.480759      2.567815
  C      -1.251774      0.366534      1.740910
  C      -2.582336      0.180220      2.044606
  C      -3.087439     -1.105630      2.377621
  C      -4.415071     -1.231032      2.826370
  O      -4.874764     -2.305902      3.369780
  C      -6.996924     -4.746167      3.874595
  C      -7.325038     -5.290913      5.123664
  C      -8.592069     -5.091244      5.674258
  C      -8.912012     -5.545955      7.060637
  O      -9.921726     -6.145704      7.364017
  C      -7.946578     -5.019767      8.164217
  O      -7.027546     -4.274650      7.999240
  F      -8.429576     -5.290289      9.404070
  C      -9.578469     -4.395245      4.941821
  C      -9.252883     -3.849608      3.708458
  C      -7.957858     -4.000718      3.165174
  C      -7.612043     -3.355263      1.878781
  O      -8.392401     -2.684994      1.212171
  C      -3.362403     -4.950628      6.725408
  C      -3.950021     -5.794308      7.666397
  C      -3.997133     -5.435865      9.021708
  C      -4.748384     -6.243019     10.015810
  O      -4.469878     -6.265991     11.205656
  C      -5.987397     -7.008192      9.513712
  O      -6.511143     -6.928952      8.434439
  F      -6.513517     -7.778623     10.480079
  C      -3.311823     -4.279583      9.463855
  C      -2.711175     -3.438478      8.538934
  C      -2.782889     -3.720883      7.153511
  C      -2.292369     -2.788537      6.174363
  O      -2.587815     -2.836957      4.948422
  H      -0.148356     -2.850895      2.004020
  H      -0.876363      1.365845      1.505190
  H      -3.270567      1.030265      2.076643
  H      -5.118007     -0.390464      2.747042
  H      -6.583017     -5.881700      5.663623
  H     -10.578151     -4.271275      5.365963
  H      -9.989334     -3.282957      3.132170
  H      -6.557277     -3.507905      1.544474
  H      -4.425386     -6.717370      7.330980
  H      -3.302589     -4.049162     10.531566
  H      -2.219861     -2.517095      8.866829
  H      -1.627782     -1.969812      6.500007
  N      -5.236951     -3.450221      5.459844
  H      -5.303064     -3.837039      6.399338
  H      -5.882408     -2.668762      5.359603
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.657498134548
  N      -2.738547     -3.549699      2.423440
  C      -2.153299     -4.529517      1.499813
  C      -2.085034     -5.868683      2.182720
  N      -3.384050     -6.097417      2.859497
  C      -4.418920     -6.441264      1.847934
  C      -5.775189     -6.235248      2.468986
  N      -5.710628     -5.044278      3.325685
  Mo     -4.054896     -4.073343      3.938147
  N      -3.359129     -5.335060      5.394149
  C      -2.727850     -6.633475      5.133700
  C      -3.276333     -7.197615      3.853890
  H      -2.901497     -7.328607      5.967188
  H      -1.633480     -6.485815      5.066543
  H      -4.276641     -7.615143      4.020915
  H      -2.627391     -7.990353      3.448916
  H      -6.537035     -6.101028      1.684018
  H      -6.100325     -7.102935      3.072548
  H      -4.299681     -5.776620      0.984274
  H      -4.273310     -7.480605      1.513050
  H      -1.155317     -4.216972      1.172312
  H      -2.772506     -4.571866      0.587416
  H      -1.290643     -5.866734      2.941074
  H      -1.891576     -6.679694      1.461759
  C      -2.235103     -2.258536      2.273463
  C      -0.882014     -2.025903      1.984520
  C      -0.393070     -0.738766      1.756166
  C       1.058331     -0.596853      1.517448
  O       1.847564     -1.529833      1.446138
  C       1.627963      0.816595      1.338925
  O       2.117824      1.286379      0.365761
  F       1.567113      1.500729      2.530974
  C      -1.267408      0.374916      1.744116
  C      -2.593858      0.182600      2.054061
  C      -3.092189     -1.106558      2.382100
  C      -4.418620     -1.230268      2.825067
  O      -4.899167     -2.291936      3.365313
  C      -7.005214     -4.751378      3.854521
  C      -7.334416     -5.272868      5.110654
  C      -8.596841     -5.044542      5.657154
  C      -8.927785     -5.479594      7.043433
  O      -9.942944     -6.062363      7.353852
  C      -7.946782     -4.962853      8.147280
  O      -7.020304     -4.229067      7.978465
  F      -8.424840     -5.244427      9.380509
  C      -9.572096     -4.340191      4.921402
  C      -9.240836     -3.813705      3.684030
  C      -7.952739     -3.995828      3.141433
  C      -7.594040     -3.373352      1.849833
  O      -8.359702     -2.695974      1.180255
  C      -3.375831     -4.978267      6.747673
  C      -3.948976     -5.825205      7.696119
  C      -3.981206     -5.466207      9.050364
  C      -4.689932     -6.291879     10.058068
  O      -4.388841     -6.318504     11.238471
  C      -5.935868     -7.081236      9.577769
  O      -6.503663     -6.972915      8.526363
  F      -6.415409     -7.859877     10.557508
  C      -3.317360     -4.299018      9.485234
  C      -2.742189     -3.451020      8.553829
  C      -2.813764     -3.742246      7.172968
  C      -2.320490     -2.802096      6.202800
  O      -2.586696     -2.841026      4.977251
  H      -0.154556     -2.837760      1.985728
  H      -0.898376      1.374817      1.512280
  H      -3.282720      1.028346      2.091733
  H      -5.114580     -0.385296      2.740811
  H      -6.595650     -5.861230      5.654627
  H     -10.565090     -4.192314      5.346838
  H      -9.964938     -3.238639      3.104901
  H      -6.546209     -3.552447      1.513909
  H      -4.412068     -6.752898      7.366413
  H      -3.301027     -4.064673     10.549407
  H      -2.264268     -2.523444      8.874948
  H      -1.667929     -1.981980      6.546918
  N      -5.232071     -3.449109      5.424268
  H      -5.323917     -3.824716      6.368923
  H      -5.850908     -2.651560      5.285648
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.661775274294
  N      -2.727241     -3.542027      2.435078
  C      -2.142431     -4.529805      1.521200
  C      -2.078821     -5.866077      2.206891
  N      -3.383365     -6.099783      2.866982
  C      -4.410623     -6.432756      1.845641
  C      -5.771616     -6.234183      2.455586
  N      -5.717564     -5.054444      3.314602
  Mo     -4.058951     -4.086463      3.947560
  N      -3.366597     -5.352444      5.414591
  C      -2.738988     -6.646991      5.144121
  C      -3.288276     -7.201111      3.860027
  H      -2.917712     -7.349980      5.970632
  H      -1.643341     -6.506566      5.082602
  H      -4.293721     -7.608781      4.019102
  H      -2.646832     -7.999750      3.454687
  H      -6.527028     -6.099878      1.663729
  H      -6.100537     -7.106941      3.050086
  H      -4.281071     -5.759109      0.990816
  H      -4.261306     -7.467812      1.499809
  H      -1.142202     -4.222844      1.196135
  H      -2.755700     -4.574188      0.604890
  H      -1.295161     -5.863806      2.976021
  H      -1.874159     -6.678316      1.490303
  C      -2.230920     -2.255992      2.272216
  C      -0.879997     -2.018861      1.965227
  C      -0.397238     -0.731751      1.732850
  C       1.049249     -0.586787      1.472719
  O       1.839545     -1.517019      1.390205
  C       1.612779      0.827160      1.279017
  O       2.082942      1.291901      0.294661
  F       1.577364      1.517694      2.466552
  C      -1.271254      0.382477      1.736636
  C      -2.592411      0.187281      2.058732
  C      -3.086737     -1.104883      2.385181
  C      -4.411839     -1.227853      2.823701
  O      -4.905239     -2.279056      3.363827
  C      -7.005522     -4.758186      3.847565
  C      -7.341511     -5.270668      5.107277
  C      -8.600471     -5.017887      5.653335
  C      -8.946577     -5.446370      7.036961
  O      -9.980914     -5.993739      7.349034
  C      -7.943763     -4.979156      8.143788
  O      -6.970579     -4.303369      7.985725
  F      -8.405843     -5.292012      9.370994
  C      -9.561817     -4.295329      4.919335
  C      -9.224681     -3.778250      3.680654
  C      -7.943305     -3.986918      3.135692
  C      -7.576221     -3.370857      1.843101
  O      -8.328208     -2.677521      1.178214
  C      -3.385607     -4.994982      6.764383
  C      -3.954871     -5.840642      7.720257
  C      -3.997604     -5.469725      9.070116
  C      -4.692902     -6.300203     10.084107
  O      -4.406686     -6.303679     11.267201
  C      -5.911114     -7.138093      9.599466
  O      -6.454551     -7.081095      8.531428
  F      -6.336650     -7.965135     10.565421
  C      -3.363461     -4.285827      9.498883
  C      -2.793288     -3.440336      8.564426
  C      -2.843260     -3.749009      7.187633
  C      -2.332328     -2.810761      6.223698
  O      -2.567988     -2.847956      4.996036
  H      -0.151249     -2.828408      1.954794
  H      -0.905791      1.383295      1.506003
  H      -3.281662      1.031593      2.104056
  H      -5.102248     -0.377718      2.733097
  H      -6.607748     -5.861871      5.653432
  H     -10.549503     -4.125944      5.347951
  H      -9.937756     -3.188219      3.103501
  H      -6.533200     -3.570395      1.503668
  H      -4.408327     -6.774049      7.395642
  H      -3.362120     -4.037886     10.559642
  H      -2.333388     -2.502301      8.879800
  H      -1.689326     -1.989954      6.587357
  N      -5.215355     -3.449444      5.417844
  H      -5.324311     -3.821984      6.360261
  H      -5.810280     -2.637220      5.262224
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.665004665091
  N      -2.718194     -3.536999      2.451191
  C      -2.128846     -4.532776      1.548868
  C      -2.070724     -5.865820      2.239758
  N      -3.383011     -6.103794      2.880106
  C      -4.400893     -6.427898      1.847552
  C      -5.767699     -6.234089      2.445980
  N      -5.720570     -5.061560      3.307741
  Mo     -4.063926     -4.102410      3.958199
  N      -3.376380     -5.367595      5.434252
  C      -2.749998     -6.659116      5.158576
  C      -3.301443     -7.206301      3.872121
  H      -2.932485     -7.368735      5.979424
  H      -1.653153     -6.525410      5.101520
  H      -4.311783     -7.603260      4.027446
  H      -2.668683     -8.012844      3.468128
  H      -6.515432     -6.100427      1.645826
  H      -6.102274     -7.111609      3.031448
  H      -4.262256     -5.745828      1.000887
  H      -4.248453     -7.459121      1.490905
  H      -1.125056     -4.233257      1.227526
  H      -2.733804     -4.580734      0.627147
  H      -1.299588     -5.859838      3.021419
  H      -1.850329     -6.679712      1.529245
  C      -2.230520     -2.254767      2.274108
  C      -0.882371     -2.010818      1.945561
  C      -0.406046     -0.723870      1.707892
  C       1.035782     -0.575996      1.423619
  O       1.827977     -1.503500      1.330079
  C       1.589899      0.839660      1.212759
  O       2.035959      1.302472      0.215376
  F       1.579489      1.537664      2.395720
  C      -1.280757      0.391458      1.728744
  C      -2.596233      0.192666      2.065167
  C      -3.085764     -1.102674      2.391572
  C      -4.410992     -1.227945      2.824433
  O      -4.911280     -2.272808      3.363994
  C      -7.007077     -4.754842      3.835587
  C      -7.358944     -5.256013      5.096345
  C      -8.617231     -4.979724      5.634266
  C      -8.986089     -5.405201      7.012232
  O     -10.042403     -5.914808      7.318261
  C      -7.968648     -5.001034      8.125642
  O      -6.958175     -4.375599      7.985643
  F      -8.433932     -5.331341      9.344562
  C      -9.559831     -4.238467      4.895679
  C      -9.207865     -3.729875      3.657448
  C      -7.929584     -3.966114      3.118422
  C      -7.546670     -3.354635      1.826646
  O      -8.281611     -2.644916      1.161030
  C      -3.392194     -5.010382      6.780501
  C      -3.943448     -5.862532      7.744578
  C      -3.988843     -5.487168      9.091619
  C      -4.656979     -6.332290     10.113326
  O      -4.371134     -6.318430     11.295997
  C      -5.837169     -7.225327      9.631505
  O      -6.409558     -7.170291      8.579512
  F      -6.246656     -8.043677     10.614238
  C      -3.387573     -4.284621      9.515246
  C      -2.832596     -3.434310      8.576844
  C      -2.869187     -3.754539      7.202561
  C      -2.343917     -2.817519      6.243132
  O      -2.551107     -2.856835      5.012446
  H      -0.150576     -2.817329      1.922438
  H      -0.918604      1.393646      1.498302
  H      -3.287258      1.035345      2.118881
  H      -5.098401     -0.374865      2.724247
  H      -6.634862     -5.852322      5.650233
  H     -10.545276     -4.047866      5.321341
  H      -9.905811     -3.123960      3.077697
  H      -6.506672     -3.575936      1.489447
  H      -4.384112     -6.804143      7.424672
  H      -3.395196     -4.029278     10.574448
  H      -2.391039     -2.485394      8.886938
  H      -1.707993     -1.997539      6.624478
  N      -5.213129     -3.458725      5.424420
  H      -5.339291     -3.834525      6.362582
  H      -5.792500     -2.636973      5.258931
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.667733298556
  N      -2.709776     -3.532054      2.466938
  C      -2.114452     -4.538586      1.579565
  C      -2.068401     -5.867121      2.279442
  N      -3.391032     -6.103227      2.897912
  C      -4.397471     -6.418346      1.852184
  C      -5.770030     -6.222233      2.437583
  N      -5.724214     -5.053047      3.302513
  Mo     -4.071437     -4.111345      3.966355
  N      -3.394671     -5.370939      5.452567
  C      -2.771926     -6.663400      5.177095
  C      -3.327131     -7.206085      3.890072
  H      -2.959154     -7.376272      5.994319
  H      -1.674042     -6.538616      5.123557
  H      -4.342991     -7.588916      4.044777
  H      -2.705825     -8.023334      3.489597
  H      -6.508663     -6.087294      1.628834
  H      -6.113931     -7.101754      3.015164
  H      -4.248187     -5.729774      1.012657
  H      -4.245027     -7.446689      1.486864
  H      -1.104919     -4.252255      1.264176
  H      -2.708544     -4.590423      0.651114
  H      -1.311707     -5.856333      3.074869
  H      -1.832155     -6.684579      1.577986
  C      -2.227605     -2.254306      2.275522
  C      -0.882154     -2.006722      1.925162
  C      -0.407978     -0.722003      1.681661
  C       1.030293     -0.576678      1.374805
  O       1.821087     -1.504153      1.272550
  C       1.578450      0.838789      1.147438
  O       2.002808      1.299110      0.138447
  F       1.595410      1.542430      2.326719
  C      -1.279640      0.397280      1.717733
  C      -2.590163      0.198772      2.068614
  C      -3.078750     -1.097183      2.396868
  C      -4.406360     -1.221201      2.822943
  O      -4.912586     -2.260855      3.361621
  C      -7.013168     -4.737497      3.820175
  C      -7.384445     -5.241386      5.073059
  C      -8.645775     -4.957606      5.599640
  C      -9.036958     -5.403738      6.963434
  O     -10.109782     -5.892413      7.250641
  C      -8.013591     -5.078618      8.088909
  O      -6.985770     -4.473972      7.981992
  F      -8.481305     -5.457928      9.291862
  C      -9.571520     -4.197360      4.859050
  C      -9.200466     -3.681979      3.628530
  C      -7.920603     -3.932275      3.099759
  C      -7.520611     -3.313931      1.815091
  O      -8.240593     -2.587067      1.151348
  C      -3.402070     -5.012593      6.796311
  C      -3.929671     -5.871139      7.771642
  C      -3.968317     -5.492819      9.116846
  C      -4.599621     -6.350187     10.154127
  O      -4.304233     -6.307856     11.333215
  C      -5.759229     -7.281342      9.702429
  O      -6.344772     -7.268330      8.657715
  F      -6.092404     -8.139641     10.683351
  C      -3.392609     -4.274540      9.532373
  C      -2.857513     -3.419995      8.587173
  C      -2.891577     -3.749261      7.215092
  C      -2.352101     -2.817289      6.256999
  O      -2.533391     -2.862563      5.023559
  H      -0.148912     -2.811445      1.891030
  H      -0.917037      1.399070      1.486530
  H      -3.280821      1.041297      2.130170
  H      -5.089507     -0.365388      2.709771
  H      -6.671573     -5.848010      5.630509
  H     -10.558498     -3.998622      5.277538
  H      -9.884248     -3.060960      3.047951
  H      -6.481825     -3.548203      1.482612
  H      -4.360626     -6.819660      7.459268
  H      -3.400369     -4.014677     10.590404
  H      -2.428166     -2.463021      8.889723
  H      -1.716499     -2.002557      6.651369
  N      -5.221325     -3.457319      5.435566
  H      -5.364266     -3.836837      6.370008
  H      -5.790341     -2.628945      5.263623
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.669956443052
  N      -2.699818     -3.528673      2.478776
  C      -2.098360     -4.547274      1.607775
  C      -2.068474     -5.870200      2.318190
  N      -3.402017     -6.100925      2.916724
  C      -4.397938     -6.407674      1.858329
  C      -5.774812     -6.205607      2.431856
  N      -5.726792     -5.037524      3.301585
  Mo     -4.076851     -4.117525      3.973266
  N      -3.410739     -5.369126      5.469757
  C      -2.793805     -6.666032      5.195601
  C      -3.355473     -7.204369      3.909315
  H      -2.984986     -7.379927      6.010822
  H      -1.695152     -6.550174      5.142980
  H      -4.377025     -7.571199      4.066415
  H      -2.747564     -8.032904      3.511043
  H      -6.505454     -6.066234      1.616728
  H      -6.128592     -7.084772      3.003744
  H      -4.238907     -5.713757      1.024983
  H      -4.247127     -7.433971      1.486421
  H      -1.082079     -4.277076      1.300064
  H      -2.681085     -4.603157      0.672357
  H      -1.325944     -5.853898      3.126590
  H      -1.818766     -6.692792      1.627252
  C      -2.222169     -2.254232      2.275007
  C      -0.880670     -2.004478      1.900668
  C      -0.407323     -0.721999      1.652754
  C       1.028077     -0.581166      1.322698
  O       1.815092     -1.510147      1.209958
  C       1.573926      0.833129      1.082668
  O       1.973024      1.293544      0.062797
  F       1.618132      1.537484      2.260965
  C      -1.273422      0.401963      1.706423
  C      -2.579146      0.204387      2.074740
  C      -3.067414     -1.091017      2.404833
  C      -4.398510     -1.211274      2.826926
  O      -4.909742     -2.247145      3.363982
  C      -7.021151     -4.716734      3.807037
  C      -7.410453     -5.230836      5.048974
  C      -8.674110     -4.942631      5.567658
  C      -9.082049     -5.417887      6.915325
  O     -10.176759     -5.869171      7.185499
  C      -8.049685     -5.183131      8.050162
  O      -6.997216     -4.618507      7.969101
  F      -8.513069     -5.633065      9.231248
  C      -9.584486     -4.160927      4.828724
  C      -9.195573     -3.635254      3.607448
  C      -7.913834     -3.896359      3.086349
  C      -7.498189     -3.270764      1.809599
  O      -8.204638     -2.525082      1.150466
  C      -3.409390     -5.007985      6.811975
  C      -3.914951     -5.872160      7.797449
  C      -3.956598     -5.486807      9.139422
  C      -4.561062     -6.352087     10.188875
  O      -4.265492     -6.278955     11.365748
  C      -5.667805     -7.350475      9.755008
  O      -6.265839     -7.379778      8.719566
  F      -5.951410     -8.209134     10.753692
  C      -3.408788     -4.252290      9.547625
  C      -2.886920     -3.396589      8.596153
  C      -2.912701     -3.736936      7.226531
  C      -2.356196     -2.812886      6.268561
  O      -2.512552     -2.866287      5.032877
  H      -0.146866     -2.808258      1.853923
  H      -0.909314      1.403352      1.474704
  H      -3.268649      1.047512      2.147323
  H      -5.077347     -0.352924      2.702398
  H      -6.708086     -5.850162      5.606382
  H     -10.573233     -3.956847      5.241091
  H      -9.866648     -2.999080      3.028140
  H      -6.462303     -3.518822      1.478658
  H      -4.337149     -6.827389      7.492739
  H      -3.423318     -3.985823     10.604083
  H      -2.471597     -2.430697      8.891018
  H      -1.720161     -2.002760      6.672829
  N      -5.224865     -3.448952      5.447956
  H      -5.380823     -3.829388      6.379050
  H      -5.789800     -2.619252      5.270261
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.671668759521
  N      -2.691553     -3.527850      2.489481
  C      -2.081537     -4.556251      1.635458
  C      -2.067009     -5.873784      2.355850
  N      -3.410406     -6.100617      2.935785
  C      -4.396320     -6.401210      1.865945
  C      -5.777330     -6.194276      2.429232
  N      -5.727706     -5.026832      3.304569
  Mo     -4.081628     -4.127759      3.981560
  N      -3.420377     -5.369979      5.486995
  C      -2.809626     -6.671662      5.212960
  C      -3.378486     -7.205170      3.927805
  H      -3.002706     -7.385647      6.027241
  H      -1.710835     -6.561854      5.159140
  H      -4.405016     -7.556808      4.087914
  H      -2.783479     -8.042982      3.529608
  H      -6.501375     -6.048556      1.609832
  H      -6.139701     -7.071927      2.997217
  H      -4.229122     -5.702379      1.038379
  H      -4.245645     -7.425586      1.489140
  H      -1.058613     -4.299759      1.338382
  H      -2.651958     -4.616616      0.692722
  H      -1.338521     -5.850936      3.176546
  H      -1.804568     -6.701432      1.675817
  C      -2.221003     -2.255419      2.276073
  C      -0.885818     -2.001803      1.875698
  C      -0.416138     -0.719835      1.625022
  C       1.015184     -0.580520      1.269838
  O       1.798332     -1.509908      1.142636
  C       1.557455      0.833539      1.021094
  O       1.933064      1.295343     -0.006643
  F       1.640649      1.529026      2.202347
  C      -1.277026      0.406510      1.699970
  C      -2.576822      0.206617      2.088167
  C      -3.061606     -1.089101      2.418687
  C      -4.395147     -1.207100      2.839516
  O      -4.909280     -2.240339      3.373573
  C      -7.026953     -4.698655      3.796659
  C      -7.435192     -5.218073      5.029709
  C      -8.701662     -4.919748      5.537928
  C      -9.133696     -5.415280      6.869851
  O     -10.251072     -5.822391      7.120139
  C      -8.097365     -5.278886      8.016083
  O      -7.035159     -4.729688      7.970269
  F      -8.592286     -5.751915      9.175991
  C      -9.593446     -4.118990      4.795511
  C      -9.184343     -3.588884      3.583294
  C      -7.900987     -3.863975      3.072557
  C      -7.465692     -3.238264      1.802763
  O      -8.154883     -2.474782      1.145089
  C      -3.407192     -5.005918      6.827361
  C      -3.889025     -5.876886      7.820690
  C      -3.933369     -5.486399      9.159358
  C      -4.516460     -6.360524     10.214602
  O      -4.236706     -6.255421     11.392335
  C      -5.580264     -7.406049      9.787564
  O      -6.175386     -7.467546      8.753267
  F      -5.824014     -8.269939     10.793557
  C      -3.410911     -4.238758      9.562839
  C      -2.902614     -3.380972      8.606407
  C      -2.923698     -3.728538      7.238496
  C      -2.356726     -2.809928      6.280807
  O      -2.494504     -2.869892      5.044627
  H      -0.151353     -2.803596      1.812739
  H      -0.914081      1.408277      1.468498
  H      -3.265959      1.048802      2.174904
  H      -5.071279     -0.347327      2.707965
  H      -6.745261     -5.849220      5.589310
  H     -10.583866     -3.905969      5.199015
  H      -9.840559     -2.939121      3.002193
  H      -6.434163     -3.505427      1.474365
  H      -4.303547     -6.837739      7.522923
  H      -3.431335     -3.968182     10.617991
  H      -2.500675     -2.407539      8.895028
  H      -1.720570     -2.002548      6.691379
  N      -5.227757     -3.449710      5.458762
  H      -5.395289     -3.834087      6.385935
  H      -5.798012     -2.625403      5.274303
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.673020058916
  N      -2.685107     -3.530130      2.499182
  C      -2.063798     -4.568330      1.665290
  C      -2.067826     -5.879968      2.396400
  N      -3.422034     -6.101385      2.955258
  C      -4.395605     -6.397677      1.872416
  C      -5.781773     -6.184736      2.422371
  N      -5.732804     -5.017002      3.302530
  Mo     -4.091601     -4.137475      3.987815
  N      -3.435797     -5.369214      5.504591
  C      -2.833994     -6.677517      5.232587
  C      -3.407491     -7.206224      3.947697
  H      -3.031341     -7.389571      6.047106
  H      -1.735019     -6.573849      5.178850
  H      -4.439534     -7.541429      4.108229
  H      -2.824887     -8.053230      3.550875
  H      -6.497858     -6.031368      1.597904
  H      -6.154124     -7.059374      2.987719
  H      -4.217821     -5.696007      1.049435
  H      -4.244205     -7.421365      1.494445
  H      -1.033235     -4.324665      1.384440
  H      -2.618156     -4.633889      0.713230
  H      -1.355364     -5.850061      3.230700
  H      -1.793042     -6.713919      1.729156
  C      -2.220609     -2.258950      2.278229
  C      -0.891499     -2.002075      1.855702
  C      -0.425653     -0.719619      1.603539
  C       1.001920     -0.580141      1.227027
  O       1.782034     -1.509293      1.087121
  C       1.542141      0.834398      0.975245
  O       1.882083      1.306385     -0.059750
  F       1.644380      1.522963      2.158825
  C      -1.281222      0.408032      1.697677
  C      -2.576032      0.205199      2.102567
  C      -3.057278     -1.091023      2.432297
  C      -4.393612     -1.206114      2.850272
  O      -4.912428     -2.236590      3.380144
  C      -7.036328     -4.677591      3.777767
  C      -7.461112     -5.200229      5.002997
  C      -8.728308     -4.889777      5.502524
  C      -9.176338     -5.399161      6.822362
  O     -10.312392     -5.756351      7.066714
  C      -8.127456     -5.351981      7.966753
  O      -7.045993     -4.841656      7.934365
  F      -8.609555     -5.913492      9.092663
  C      -9.603158     -4.072803      4.756702
  C      -9.176639     -3.541278      3.551704
  C      -7.892018     -3.829600      3.049569
  C      -7.438554     -3.206037      1.785509
  O      -8.109810     -2.424115      1.130604
  C      -3.410041     -5.000421      6.843326
  C      -3.866618     -5.878616      7.844214
  C      -3.905869     -5.486416      9.181833
  C      -4.459224     -6.370477     10.246305
  O      -4.180009     -6.241975     11.421655
  C      -5.495176     -7.452962      9.838677
  O      -6.110603     -7.532646      8.818140
  F      -5.684327     -8.325381     10.848992
  C      -3.400418     -4.229614      9.580206
  C      -2.909997     -3.368458      8.618280
  C      -2.935125     -3.718638      7.250995
  C      -2.363041     -2.803618      6.293313
  O      -2.487975     -2.868926      5.057180
  H      -0.156773     -2.801939      1.778019
  H      -0.919910      1.410559      1.467010
  H      -3.264840      1.046379      2.201893
  H      -5.066847     -0.344584      2.713443
  H      -6.783065     -5.842540      5.564019
  H     -10.594093     -3.849516      5.153255
  H      -9.819308     -2.879699      2.968740
  H      -6.411787     -3.491688      1.458572
  H      -4.271918     -6.845191      7.553726
  H      -3.417685     -3.958217     10.635111
  H      -2.516145     -2.390096      8.901592
  H      -1.725456     -1.998147      6.706662
  N      -5.238115     -3.452640      5.461680
  H      -5.416870     -3.843150      6.384577
  H      -5.821896     -2.640052      5.267851
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.674052819762
  N      -2.678193     -3.532316      2.508329
  C      -2.046208     -4.577893      1.692422
  C      -2.067338     -5.884733      2.431602
  N      -3.430475     -6.100819      2.971244
  C      -4.393020     -6.391274      1.876936
  C      -5.783056     -6.174390      2.415881
  N      -5.735391     -5.009337      3.302767
  Mo     -4.097696     -4.145657      3.995771
  N      -3.442065     -5.368787      5.520106
  C      -2.853670     -6.684924      5.248336
  C      -3.432860     -7.206526      3.963093
  H      -3.056580     -7.395155      6.062378
  H      -1.754354     -6.589481      5.193966
  H      -4.470268     -7.524699      4.123406
  H      -2.863335     -8.062156      3.566266
  H      -6.492695     -6.012000      1.588070
  H      -6.163365     -7.047416      2.977637
  H      -4.205388     -5.686357      1.058928
  H      -4.241267     -7.414131      1.497434
  H      -1.008885     -4.344387      1.429029
  H      -2.584452     -4.647588      0.731348
  H      -1.369384     -5.849324      3.277695
  H      -1.782824     -6.724235      1.775728
  C      -2.220102     -2.261744      2.280342
  C      -0.897963     -2.000838      1.835717
  C      -0.437796     -0.716854      1.582283
  C       0.984474     -0.575253      1.183001
  O       1.760855     -1.503873      1.024539
  C       1.519459      0.840734      0.927670
  O       1.848875      1.312899     -0.110144
  F       1.695938      1.501195      2.118006
  C      -1.289417      0.410507      1.696563
  C      -2.578478      0.203532      2.118416
  C      -3.054434     -1.094231      2.447180
  C      -4.391594     -1.207836      2.865729
  O      -4.914025     -2.236441      3.391292
  C      -7.042342     -4.665138      3.766122
  C      -7.481222     -5.193167      4.984314
  C      -8.750015     -4.873833      5.475816
  C      -9.216567     -5.391201      6.785408
  O     -10.368706     -5.695094      7.026810
  C      -8.165033     -5.413817      7.930739
  O      -7.080541     -4.909089      7.923561
  F      -8.654163     -6.023833      9.027446
  C      -9.610475     -4.044823      4.726549
  C      -9.169883     -3.510294      3.528884
  C      -7.883555     -3.805966      3.035073
  C      -7.414675     -3.180809      1.777809
  O      -8.070551     -2.383544      1.126480
  C      -3.404859     -4.995307      6.857540
  C      -3.846128     -5.876215      7.864464
  C      -3.885398     -5.480495      9.200553
  C      -4.426453     -6.368857     10.267554
  O      -4.157331     -6.228162     11.444225
  C      -5.420382     -7.490378      9.857677
  O      -6.038752     -7.585348      8.839929
  F      -5.567632     -8.376935     10.862257
  C      -3.391798     -4.217529      9.594708
  C      -2.911537     -3.356295      8.629006
  C      -2.937368     -3.709194      7.262128
  C      -2.363499     -2.796143      6.305176
  O      -2.482635     -2.864512      5.069246
  H      -0.162933     -2.798038      1.742005
  H      -0.931918      1.414257      1.466491
  H      -3.266985      1.043113      2.230661
  H      -5.062397     -0.344078      2.729663
  H      -6.813033     -5.844544      5.545473
  H     -10.602211     -3.814670      5.116663
  H      -9.801824     -2.839657      2.944766
  H      -6.392677     -3.482154      1.450238
  H      -4.246605     -6.846319      7.580656
  H      -3.409767     -3.943641     10.648722
  H      -2.524361     -2.374240      8.908147
  H      -1.727416     -1.989581      6.719384
  N      -5.239295     -3.461078      5.469331
  H      -5.422993     -3.862658      6.386966
  H      -5.846088     -2.666893      5.269009
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.674832532422
  N      -2.667660     -3.538650      2.517340
  C      -2.026455     -4.590154      1.717419
  C      -2.064728     -5.893139      2.462704
  N      -3.435526     -6.102465      2.985166
  C      -4.388595     -6.385763      1.880600
  C      -5.781679     -6.164421      2.409429
  N      -5.735114     -5.003408      3.303928
  Mo     -4.098633     -4.154134      4.005705
  N      -3.440771     -5.371516      5.534712
  C      -2.869505     -6.696460      5.262321
  C      -3.455007     -7.209078      3.976335
  H      -3.079855     -7.404661      6.075492
  H      -1.769656     -6.611509      5.207040
  H      -4.497710     -7.509500      4.135953
  H      -2.899114     -8.073078      3.578752
  H      -6.485270     -5.991654      1.578966
  H      -6.169833     -7.036259      2.967037
  H      -4.190687     -5.678339      1.067200
  H      -4.237817     -7.408291      1.500264
  H      -0.982745     -4.365346      1.472777
  H      -2.548387     -4.662649      0.747481
  H      -1.379595     -5.854076      3.318906
  H      -1.773528     -6.737993      1.816927
  C      -2.214668     -2.268461      2.282516
  C      -0.900177     -2.004697      1.815460
  C      -0.445866     -0.718780      1.560585
  C       0.969472     -0.573121      1.137144
  O       1.744429     -1.499280      0.962167
  C       1.500352      0.845324      0.884664
  O       1.756279      1.348354     -0.159130
  F       1.663124      1.507501      2.075501
  C      -1.293115      0.407911      1.696295
  C      -2.576138      0.197554      2.135560
  C      -3.046853     -1.102080      2.463179
  C      -4.383238     -1.213784      2.885981
  O      -4.909752     -2.241259      3.406749
  C      -7.044818     -4.655198      3.756772
  C      -7.497462     -5.185766      4.969711
  C      -8.767399     -4.855094      5.452945
  C      -9.254188     -5.369995      6.756161
  O     -10.418437     -5.621740      6.998134
  C      -8.201535     -5.460135      7.900167
  O      -7.119654     -4.950194      7.923606
  F      -8.707074     -6.096650      8.972901
  C      -9.613255     -4.016313      4.698454
  C      -9.159566     -3.481877      3.506587
  C      -7.871951     -3.785754      3.021598
  C      -7.387633     -3.160582      1.770400
  O      -8.026833     -2.347797      1.122667
  C      -3.393907     -4.993888      6.871176
  C      -3.826222     -5.875947      7.881863
  C      -3.868343     -5.477841      9.217057
  C      -4.404456     -6.369621     10.282238
  O      -4.162004     -6.214332     11.463543
  C      -5.359486     -7.521270      9.860841
  O      -5.970357     -7.627021      8.838796
  F      -5.484229     -8.418604     10.857976
  C      -3.383401     -4.210663      9.608467
  C      -2.908069     -3.350110      8.640912
  C      -2.932386     -3.703984      7.273773
  C      -2.359290     -2.790482      6.318750
  O      -2.477351     -2.860055      5.082745
  H      -0.165997     -2.799724      1.704029
  H      -0.939744      1.413158      1.466680
  H      -3.263300      1.036090      2.261200
  H      -5.051137     -0.346663      2.756181
  H      -6.838760     -5.844455      5.532477
  H     -10.605373     -3.777828      5.082224
  H      -9.781028     -2.803703      2.920087
  H      -6.369757     -3.476466      1.443391
  H      -4.223212     -6.848477      7.602980
  H      -3.403538     -3.934576     10.661726
  H      -2.526096     -2.365564      8.917928
  H      -1.726178     -1.981181      6.732372
  N      -5.232732     -3.473849      5.479336
  H      -5.417737     -3.889896      6.390502
  H      -5.861070     -2.696540      5.278140
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.675714911551
  N      -2.661625     -3.541777      2.528681
  C      -2.006389     -4.598042      1.746526
  C      -2.061254     -5.898365      2.496382
  N      -3.439948     -6.102556      2.999553
  C      -4.381715     -6.379266      1.883236
  C      -5.779476     -6.155251      2.398895
  N      -5.737034     -4.999701      3.302433
  Mo     -4.103071     -4.159557      4.016831
  N      -3.441442     -5.372465      5.549332
  C      -2.889325     -6.706436      5.277809
  C      -3.478395     -7.209662      3.989982
  H      -3.111356     -7.412777      6.089304
  H      -1.788467     -6.635804      5.224765
  H      -4.526318     -7.493218      4.146469
  H      -2.934678     -8.081887      3.593384
  H      -6.474536     -5.973068      1.563309
  H      -6.176219     -7.028325      2.948453
  H      -4.172466     -5.669817      1.074452
  H      -4.230589     -7.401526      1.502051
  H      -0.956155     -4.378705      1.525009
  H      -2.507251     -4.673834      0.765676
  H      -1.389519     -5.856448      3.362957
  H      -1.761763     -6.747281      1.859642
  C      -2.215174     -2.271568      2.285450
  C      -0.908170     -2.003955      1.797617
  C      -0.460843     -0.716368      1.539152
  C       0.947512     -0.566384      1.092850
  O       1.720813     -1.490376      0.899626
  C       1.470654      0.854846      0.839414
  O       1.704210      1.366024     -0.206094
  F       1.708350      1.488781      2.032807
  C      -1.306480      0.409012      1.692064
  C      -2.583829      0.194890      2.146557
  C      -3.048094     -1.106876      2.475502
  C      -4.382845     -1.218937      2.904090
  O      -4.911937     -2.247378      3.419874
  C      -7.049331     -4.645870      3.743062
  C      -7.514491     -5.176668      4.951083
  C      -8.783584     -4.834422      5.428236
  C      -9.282807     -5.343387      6.728987
  O     -10.454363     -5.544944      6.981740
  C      -8.223019     -5.508146      7.858958
  O      -7.132625     -5.017465      7.897745
  F      -8.722609     -6.206502      8.894838
  C      -9.616410     -3.985047      4.671136
  C      -9.151311     -3.451648      3.482982
  C      -7.863264     -3.765570      3.005007
  C      -7.364678     -3.138990      1.759654
  O      -7.987668     -2.309429      1.117319
  C      -3.386820     -4.992648      6.884510
  C      -3.809791     -5.877214      7.897584
  C      -3.850135     -5.480802      9.233727
  C      -4.372675     -6.377071     10.301438
  O      -4.162255     -6.193860     11.485134
  C      -5.303810     -7.550461      9.885252
  O      -5.920465     -7.669065      8.867718
  F      -5.410765     -8.446034     10.885603
  C      -3.370990     -4.210413      9.622952
  C      -2.901912     -3.348424      8.653892
  C      -2.928360     -3.700505      7.285962
  C      -2.362282     -2.781588      6.332521
  O      -2.483501     -2.848337      5.096192
  H      -0.174250     -2.796589      1.669560
  H      -0.958376      1.415939      1.460684
  H      -3.271115      1.032031      2.281966
  H      -5.048923     -0.349104      2.781468
  H      -6.863872     -5.842102      5.516061
  H     -10.608045     -3.737448      5.050995
  H      -9.762886     -2.765566      2.894907
  H      -6.350678     -3.468054      1.433105
  H      -4.201038     -6.852440      7.621207
  H      -3.388292     -3.934462     10.676558
  H      -2.522496     -2.362397      8.930097
  H      -1.734115     -1.968463      6.746320
  N      -5.236104     -3.484666      5.489450
  H      -5.422089     -3.914307      6.393680
  H      -5.891958     -2.731752      5.283286
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.676518947844
  N      -2.651786     -3.544941      2.543202
  C      -1.979914     -4.605176      1.780580
  C      -2.055308     -5.904091      2.532183
  N      -3.442358     -6.100637      3.013107
  C      -4.370709     -6.367773      1.883139
  C      -5.774200     -6.140050      2.382650
  N      -5.736647     -4.992590      3.297052
  Mo     -4.105015     -4.160061      4.029372
  N      -3.442208     -5.372242      5.563030
  C      -2.913883     -6.716254      5.293572
  C      -3.504402     -7.207759      4.001942
  H      -3.153643     -7.420664      6.101425
  H      -1.811779     -6.665951      5.246600
  H      -4.557974     -7.472903      4.152168
  H      -2.973263     -8.088770      3.607693
  H      -6.458124     -5.947421      1.540238
  H      -6.181554     -7.015958      2.919893
  H      -4.146892     -5.656550      1.079932
  H      -4.220278     -7.389690      1.500572
  H      -0.922570     -4.390824      1.589051
  H      -2.453662     -4.682549      0.786484
  H      -1.397772     -5.862691      3.409469
  H      -1.748289     -6.756048      1.903117
  C      -2.211311     -2.275496      2.289135
  C      -0.912262     -2.005179      1.780191
  C      -0.471813     -0.716820      1.515247
  C       0.928769     -0.562776      1.047130
  O       1.701334     -1.483993      0.838004
  C       1.440176      0.860564      0.785160
  O       1.640755      1.377891     -0.264500
  F       1.742556      1.477614      1.972177
  C      -1.316429      0.407429      1.682198
  C      -2.587565      0.191252      2.152177
  C      -3.045595     -1.112017      2.485553
  C      -4.376977     -1.224002      2.922700
  O      -4.908817     -2.254519      3.432332
  C      -7.049782     -4.636300      3.730500
  C      -7.524461     -5.174089      4.930887
  C      -8.793130     -4.827660      5.404974
  C      -9.302983     -5.339603      6.700334
  O     -10.479152     -5.493095      6.964755
  C      -8.245202     -5.550431      7.822736
  O      -7.157171     -5.056202      7.885355
  F      -8.734950     -6.310989      8.818698
  C      -9.616876     -3.966875      4.651131
  C      -9.143176     -3.426221      3.469096
  C      -7.854361     -3.743525      2.995983
  C      -7.344564     -3.105899      1.760172
  O      -7.958608     -2.265064      1.124197
  C      -3.384002     -4.991072      6.897231
  C      -3.807043     -5.874127      7.911710
  C      -3.845062     -5.479781      9.248929
  C      -4.369155     -6.372094     10.318481
  O      -4.167839     -6.180426     11.502608
  C      -5.262645     -7.574872      9.908159
  O      -5.885205     -7.714228      8.896656
  F      -5.323970     -8.480763     10.903436
  C      -3.360057     -4.211072      9.636686
  C      -2.891252     -3.350114      8.666951
  C      -2.922531     -3.699006      7.298159
  C      -2.366903     -2.772071      6.346997
  O      -2.495319     -2.832715      5.110703
  H      -0.179634     -2.795672      1.635347
  H      -0.973677      1.415249      1.446480
  H      -3.274506      1.027341      2.294848
  H      -5.040290     -0.350734      2.810718
  H      -6.880423     -5.849452      5.492200
  H     -10.608672     -3.716865      5.028874
  H      -9.747711     -2.731760      2.883724
  H      -6.336314     -3.446756      1.428303
  H      -4.200165     -6.848425      7.636594
  H      -3.373607     -3.935049     10.690314
  H      -2.508395     -2.365443      8.943180
  H      -1.743076     -1.956135      6.760964
  N      -5.242727     -3.492610      5.500865
  H      -5.427479     -3.935565      6.399270
  H      -5.917496     -2.756132      5.295441
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.677296855903
  N      -2.639339     -3.548666      2.560991
  C      -1.950661     -4.612261      1.817363
  C      -2.048305     -5.910824      2.567119
  N      -3.443003     -6.099137      3.025880
  C      -4.357758     -6.354559      1.882291
  C      -5.766986     -6.123384      2.364804
  N      -5.735074     -4.986053      3.290860
  Mo     -4.104402     -4.159381      4.045312
  N      -3.440169     -5.375539      5.577255
  C      -2.937077     -6.728908      5.308260
  C      -3.528870     -7.206579      4.011826
  H      -3.196819     -7.432415      6.110563
  H      -1.833897     -6.702109      5.268812
  H      -4.587745     -7.453635      4.154881
  H      -3.010103     -8.095822      3.619161
  H      -6.438339     -5.919888      1.514698
  H      -6.185702     -7.003581      2.886489
  H      -4.118364     -5.641040      1.085671
  H      -4.208342     -7.375747      1.496986
  H      -0.886679     -4.403010      1.659528
  H      -2.394410     -4.689203      0.809480
  H      -1.404058     -5.873195      3.454292
  H      -1.735052     -6.764462      1.943269
  C      -2.205722     -2.279970      2.293703
  C      -0.916399     -2.006086      1.760297
  C      -0.484249     -0.716994      1.486894
  C       0.906751     -0.558405      0.993161
  O       1.679895     -1.476235      0.770973
  C       1.405165      0.866792      0.720280
  O       1.562361      1.391194     -0.333720
  F       1.761162      1.475152      1.896277
  C      -1.328295      0.405750      1.668973
  C      -2.591407      0.187231      2.157992
  C      -3.041778     -1.117665      2.497638
  C      -4.367953     -1.230040      2.947153
  O      -4.902018     -2.263954      3.449639
  C      -7.048585     -4.626505      3.717559
  C      -7.533388     -5.169694      4.910698
  C      -8.800917     -4.817583      5.382233
  C      -9.318896     -5.329479      6.674269
  O     -10.496825     -5.451513      6.948183
  C      -8.263169     -5.597967      7.783256
  O      -7.180646     -5.096340      7.877903
  F      -8.745116     -6.422692      8.731316
  C      -9.615772     -3.945510      4.631712
  C      -9.133645     -3.400045      3.454508
  C      -7.844751     -3.723075      2.985920
  C      -7.325037     -3.078636      1.756980
  O      -7.921173     -2.212197      1.138496
  C      -3.381218     -4.994020      6.911312
  C      -3.806726     -5.874300      7.927269
  C      -3.840789     -5.482274      9.265474
  C      -4.367363     -6.370350     10.336395
  O      -4.193215     -6.158169     11.521609
  C      -5.227954     -7.596478      9.931600
  O      -5.847577     -7.758303      8.921737
  F      -5.268458     -8.498242     10.932678
  C      -3.349965     -4.215262      9.651990
  C      -2.880722     -3.355604      8.681345
  C      -2.916210     -3.702270      7.311961
  C      -2.372796     -2.765672      6.363756
  O      -2.510048     -2.817987      5.127688
  H      -0.185243     -2.793848      1.596394
  H      -0.992172      1.414549      1.427109
  H      -3.278211      1.022023      2.308907
  H      -5.028233     -0.352840      2.850074
  H      -6.895942     -5.854033      5.469291
  H     -10.607277     -3.691774      5.007849
  H      -9.731147     -2.697968      2.871002
  H      -6.312898     -3.415421      1.433157
  H      -4.205206     -6.846774      7.653150
  H      -3.359466     -3.938859     10.705623
  H      -2.494237     -2.372225      8.957505
  H      -1.753994     -1.946791      6.778798
  N      -5.248224     -3.501647      5.516670
  H      -5.427605     -3.955120      6.411275
  H      -5.934527     -2.774426      5.316910
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.678042755299
  N      -2.623980     -3.549945      2.583022
  C      -1.918286     -4.616712      1.858623
  C      -2.040494     -5.915711      2.603351
  N      -3.442616     -6.095577      3.038516
  C      -4.342299     -6.336987      1.880618
  C      -5.757607     -6.102811      2.344722
  N      -5.732209     -4.977547      3.282788
  Mo     -4.102327     -4.155969      4.063995
  N      -3.439025     -5.380949      5.592345
  C      -2.961384     -6.742347      5.322424
  C      -3.553144     -7.204035      4.019659
  H      -3.243393     -7.446036      6.117188
  H      -1.857561     -6.741483      5.292981
  H      -4.617023     -7.433456      4.154081
  H      -3.046306     -8.100906      3.628081
  H      -6.414516     -5.888172      1.485811
  H      -6.188652     -6.988484      2.847437
  H      -4.086188     -5.619891      1.092439
  H      -4.193520     -7.356576      1.490376
  H      -0.848258     -4.413480      1.737958
  H      -2.329227     -4.691149      0.836778
  H      -1.409974     -5.884830      3.500535
  H      -1.721016     -6.769636      1.982803
  C      -2.197548     -2.282862      2.300961
  C      -0.919935     -2.005347      1.739164
  C      -0.496051     -0.715957      1.456527
  C       0.883413     -0.554345      0.932318
  O       1.655006     -1.469687      0.694881
  C       1.370259      0.871669      0.646595
  O       1.472756      1.404408     -0.410405
  F       1.772929      1.477208      1.808280
  C      -1.337880      0.406048      1.656707
  C      -2.591184      0.185551      2.168051
  C      -3.034109     -1.120728      2.514202
  C      -4.354263     -1.233279      2.977394
  O      -4.890745     -2.271369      3.471097
  C      -7.045452     -4.614153      3.704078
  C      -7.539737     -5.161638      4.890682
  C      -8.805793     -4.804200      5.360645
  C      -9.328397     -5.319947      6.648687
  O     -10.507227     -5.412697      6.933074
  C      -8.276257     -5.643931      7.741782
  O      -7.200343     -5.135431      7.869525
  F      -8.753980     -6.523067      8.643150
  C      -9.612447     -3.920125      4.614955
  C      -9.122685     -3.371213      3.441751
  C      -7.834523     -3.701298      2.976237
  C      -7.306093     -3.051666      1.752958
  O      -7.904989     -2.192916      1.126086
  C      -3.381420     -5.000887      6.926917
  C      -3.809097     -5.878575      7.944501
  C      -3.836874     -5.489331      9.283462
  C      -4.364433     -6.374207     10.356122
  O      -4.219849     -6.138456     11.541176
  C      -5.198756     -7.618064      9.958617
  O      -5.813405     -7.801783      8.950030
  F      -5.225855     -8.510882     10.969910
  C      -3.340393     -4.224134      9.669753
  C      -2.871706     -3.365239      8.697969
  C      -2.912309     -3.710245      7.328236
  C      -2.380730     -2.763901      6.383653
  O      -2.526323     -2.805961      5.148030
  H      -0.191326     -2.790396      1.553107
  H      -1.008200      1.415542      1.408083
  H      -3.277287      1.019123      2.329280
  H      -5.010764     -0.351675      2.897312
  H      -6.908323     -5.853888      5.446878
  H     -10.603183     -3.662262      4.990453
  H      -9.713410     -2.661542      2.860511
  H      -6.308262     -3.414341      1.413443
  H      -4.215209     -6.848593      7.671196
  H      -3.344754     -3.948000     10.723519
  H      -2.481461     -2.383143      8.973897
  H      -1.766291     -1.943359      6.801680
  N      -5.255827     -3.510055      5.535010
  H      -5.430281     -3.971943      6.426446
  H      -5.948978     -2.788095      5.341513
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.678823260925
  N      -2.609444     -3.550233      2.604921
  C      -1.883608     -4.621920      1.907048
  C      -2.034068     -5.919815      2.649061
  N      -3.445243     -6.091345      3.054958
  C      -4.325057     -6.319655      1.879982
  C      -5.747149     -6.082120      2.322591
  N      -5.729548     -4.968230      3.272756
  Mo     -4.104718     -4.154883      4.079388
  N      -3.446731     -5.383783      5.609212
  C      -2.995301     -6.754098      5.340878
  C      -3.583730     -7.200737      4.030682
  H      -3.300782     -7.455455      6.129205
  H      -1.891622     -6.778303      5.324088
  H      -4.652744     -7.411052      4.154682
  H      -3.089379     -8.105666      3.641497
  H      -6.388015     -5.855436      1.454608
  H      -6.191703     -6.971563      2.806758
  H      -4.051210     -5.597678      1.102284
  H      -4.174737     -7.336904      1.484242
  H      -0.808191     -4.425916      1.827073
  H      -2.257676     -4.695821      0.871228
  H      -1.422628     -5.893552      3.559399
  H      -1.705236     -6.775294      2.035493
  C      -2.191890     -2.285862      2.307802
  C      -0.927242     -2.005998      1.715920
  C      -0.510563     -0.716683      1.424413
  C       0.856785     -0.555008      0.867345
  O       1.621749     -1.470270      0.610842
  C       1.336414      0.870639      0.568897
  O       1.383085      1.411582     -0.487818
  F       1.792228      1.468457      1.714137
  C      -1.346340      0.405962      1.644655
  C      -2.589638      0.183736      2.178680
  C      -3.026616     -1.122978      2.530161
  C      -4.343513     -1.234221      3.002184
  O      -4.883040     -2.274585      3.487277
  C      -7.043631     -4.601957      3.687036
  C      -7.547654     -5.158137      4.865319
  C      -8.813248     -4.797827      5.333726
  C      -9.339908     -5.327885      6.613115
  O     -10.519007     -5.380638      6.909471
  C      -8.292164     -5.701637      7.692355
  O      -7.222654     -5.188962      7.851849
  F      -8.770400     -6.624318      8.549762
  C      -9.610714     -3.899567      4.594636
  C      -9.112019     -3.343126      3.428872
  C      -7.824008     -3.677641      2.965460
  C      -7.285735     -3.019474      1.750925
  O      -7.870399     -2.140848      1.138365
  C      -3.386881     -5.003663      6.943098
  C      -3.810840     -5.880552      7.963669
  C      -3.831038     -5.492170      9.302372
  C      -4.355074     -6.376811     10.377625
  O      -4.224159     -6.126990     11.561723
  C      -5.156660     -7.643140      9.987022
  O      -5.769773     -7.848072      8.982020
  F      -5.151162     -8.533578     11.002103
  C      -3.331102     -4.227742      9.688143
  C      -2.866289     -3.369617      8.714080
  C      -2.913865     -3.714249      7.344272
  C      -2.389659     -2.763213      6.401367
  O      -2.540157     -2.797409      5.166094
  H      -0.202677     -2.789146      1.507349
  H      -1.021397      1.415485      1.390275
  H      -3.274345      1.016095      2.351516
  H      -4.996155     -0.348810      2.933584
  H      -6.922456     -5.858857      5.417615
  H     -10.600886     -3.638627      4.969201
  H      -9.695247     -2.623599      2.852359
  H      -6.284327     -3.378151      1.417966
  H      -4.222599     -6.849009      7.693373
  H      -3.329753     -3.952272     10.741904
  H      -2.473272     -2.388177      8.988139
  H      -1.777574     -1.942195      6.822238
  N      -5.269665     -3.518541      5.546226
  H      -5.439843     -3.981673      6.437827
  H      -5.963490     -2.796556      5.356037
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.679648922270
  N      -2.594159     -3.544864      2.630810
  C      -1.844223     -4.619878      1.963745
  C      -2.025276     -5.917359      2.700753
  N      -3.446243     -6.081885      3.073214
  C      -4.302795     -6.294284      1.879372
  C      -5.732222     -6.054628      2.298837
  N      -5.724791     -4.954845      3.264050
  Mo     -4.106546     -4.150409      4.097408
  N      -3.457723     -5.386477      5.628751
  C      -3.034349     -6.765802      5.360617
  C      -3.614516     -7.194508      4.040117
  H      -3.367012     -7.464423      6.140408
  H      -1.931508     -6.816634      5.361002
  H      -4.688393     -7.386419      4.150435
  H      -3.131487     -8.106130      3.652377
  H      -6.354972     -5.812794      1.421682
  H      -6.191509     -6.948567      2.760614
  H      -4.010427     -5.564274      1.115986
  H      -4.148924     -7.307406      1.474671
  H      -0.764709     -4.427855      1.930652
  H      -2.175569     -4.692955      0.913677
  H      -1.436706     -5.896999      3.625946
  H      -1.685117     -6.773383      2.094033
  C      -2.187444     -2.284405      2.317018
  C      -0.939468     -2.006462      1.687962
  C      -0.528161     -0.718041      1.385930
  C       0.823091     -0.560954      0.786291
  O       1.574837     -1.479340      0.505323
  C       1.301156      0.862835      0.475756
  O       1.290705      1.412633     -0.577130
  F       1.822613      1.444979      1.599975
  C      -1.351312      0.407934      1.632609
  C      -2.582720      0.186629      2.194496
  C      -3.016238     -1.119129      2.551488
  C      -4.330006     -1.227055      3.034240
  O      -4.872384     -2.269846      3.509623
  C      -7.042137     -4.590272      3.670045
  C      -7.555921     -5.153444      4.842077
  C      -8.823370     -4.791830      5.306382
  C      -9.351852     -5.331688      6.580140
  O     -10.531384     -5.364032      6.880640
  C      -8.310349     -5.752143      7.647519
  O      -7.246950     -5.238388      7.838494
  F      -8.791007     -6.714500      8.459645
  C      -9.613581     -3.885910      4.568317
  C      -9.106143     -3.325486      3.409305
  C      -7.816126     -3.660467      2.950721
  C      -7.268691     -2.997266      1.743419
  O      -7.843325     -2.107529      1.137599
  C      -3.394453     -5.008520      6.962615
  C      -3.814568     -5.885756      7.985742
  C      -3.824772     -5.498329      9.324190
  C      -4.345174     -6.384951     10.401152
  O      -4.218002     -6.128927     11.584717
  C      -5.118504     -7.669695     10.012942
  O      -5.732669     -7.888226      9.011740
  F      -5.079618     -8.561238     11.027133
  C      -3.319900     -4.235895      9.711372
  C      -2.859935     -3.377813      8.735487
  C      -2.916688     -3.721258      7.365333
  C      -2.397658     -2.768092      6.423586
  O      -2.552141     -2.794386      5.188430
  H      -0.224377     -2.790780      1.451313
  H      -1.028571      1.416507      1.372152
  H      -3.263223      1.019116      2.382846
  H      -4.978047     -0.337292      2.979041
  H      -6.935206     -5.857032      5.395054
  H     -10.604397     -3.622820      4.939421
  H      -9.683684     -2.600556      2.833854
  H      -6.261157     -3.348965      1.421365
  H      -4.233238     -6.851903      7.718725
  H      -3.311568     -3.963121     10.765592
  H      -2.463248     -2.397485      9.007920
  H      -1.784747     -1.948781      6.847183
  N      -5.283563     -3.527240      5.558603
  H      -5.451716     -3.988092      6.451620
  H      -5.972818     -2.800463      5.370451
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.680533636068
  N      -2.577541     -3.534974      2.661697
  C      -1.799914     -4.610961      2.028894
  C      -2.010477     -5.908546      2.759310
  N      -3.441274     -6.068341      3.094515
  C      -4.271912     -6.261948      1.880644
  C      -5.709365     -6.021535      2.275207
  N      -5.714825     -4.938813      3.258690
  Mo     -4.105228     -4.143874      4.119998
  N      -3.469953     -5.391446      5.652194
  C      -3.073862     -6.778774      5.382213
  C      -3.639726     -7.186840      4.048642
  H      -3.436513     -7.474962      6.150544
  H      -1.972731     -6.855566      5.404148
  H      -4.717892     -7.362596      4.141704
  H      -3.165467     -8.102887      3.660884
  H      -6.311871     -5.761158      1.389129
  H      -6.184154     -6.920539      2.710578
  H      -3.960690     -5.521070      1.135305
  H      -4.112443     -7.269145      1.463854
  H      -0.718979     -4.417295      2.047056
  H      -2.084139     -4.684749      0.965399
  H      -1.448526     -5.893957      3.700554
  H      -1.656596     -6.764148      2.159794
  C      -2.184371     -2.278859      2.328499
  C      -0.957585     -2.006763      1.655008
  C      -0.551393     -0.719974      1.339254
  C       0.777792     -0.570839      0.686811
  O       1.509625     -1.494648      0.374775
  C       1.252980      0.849543      0.354821
  O       1.179782      1.403457     -0.693114
  F       1.849991      1.417904      1.446792
  C      -1.356162      0.411195      1.617126
  C      -2.572659      0.193461      2.213115
  C      -3.003834     -1.110076      2.577750
  C      -4.313193     -1.213277      3.075719
  O      -4.857415     -2.258904      3.540891
  C      -7.036937     -4.578735      3.654454
  C      -7.562586     -5.150445      4.818957
  C      -8.834726     -4.790566      5.274682
  C      -9.367346     -5.341594      6.541341
  O     -10.547697     -5.356728      6.841967
  C      -8.333186     -5.785201      7.606674
  O      -7.277801     -5.265442      7.822254
  F      -8.813779     -6.774296      8.386300
  C      -9.617338     -3.879396      4.534870
  C      -9.098636     -3.313243      3.385355
  C      -7.804035     -3.644189      2.935719
  C      -7.244078     -2.971711      1.740026
  O      -7.811217     -2.076436      1.135767
  C      -3.403867     -5.018660      6.986411
  C      -3.820533     -5.898500      8.010455
  C      -3.819686     -5.513700      9.349093
  C      -4.333940     -6.406158     10.426320
  O      -4.211115     -6.146531     11.609746
  C      -5.093651     -7.699446     10.035214
  O      -5.713116     -7.919471      9.037728
  F      -5.032125     -8.595495     11.044345
  C      -3.310372     -4.253951      9.740161
  C      -2.855749     -3.393902      8.764206
  C      -2.921651     -3.733936      7.393106
  C      -2.405384     -2.780110      6.452904
  O      -2.562586     -2.798699      5.217325
  H      -0.258503     -2.794847      1.385072
  H      -1.034479      1.417774      1.348579
  H      -3.246181      1.027238      2.419976
  H      -4.956037     -0.318849      3.037420
  H      -6.947047     -5.855755      5.374708
  H     -10.610766     -3.616526      4.898827
  H      -9.670237     -2.583863      2.809555
  H      -6.227952     -3.312715      1.433330
  H      -4.244984     -6.862262      7.745827
  H      -3.294595     -3.986784     10.795491
  H      -2.455428     -2.415192      9.036564
  H      -1.789984     -1.963783      6.879036
  N      -5.295756     -3.540019      5.574079
  H      -5.465119     -3.997099      6.468716
  H      -5.978261     -2.806821      5.385657
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.681473695709
  N      -2.562190     -3.523525      2.695145
  C      -1.755413     -4.599293      2.099725
  C      -1.992080     -5.896135      2.825171
  N      -3.432342     -6.052192      3.120745
  C      -4.235901     -6.226074      1.886537
  C      -5.681365     -5.984097      2.254004
  N      -5.701495     -4.919025      3.256906
  Mo     -4.102601     -4.134984      4.146787
  N      -3.485303     -5.396271      5.680666
  C      -3.115475     -6.791074      5.407906
  C      -3.661755     -7.177457      4.059953
  H      -3.510094     -7.484317      6.162597
  H      -2.017014     -6.892158      5.454011
  H      -4.743779     -7.338346      4.132679
  H      -3.194294     -8.096501      3.671496
  H      -6.261905     -5.703015      1.359507
  H      -6.172077     -6.887110      2.661936
  H      -3.905307     -5.474321      1.160579
  H      -4.070343     -7.227095      1.457668
  H      -0.676581     -4.397488      2.169075
  H      -1.991348     -4.678542      1.024876
  H      -1.459667     -5.884565      3.782901
  H      -1.623302     -6.752164      2.235227
  C      -2.183799     -2.271736      2.338273
  C      -0.980432     -2.009980      1.618116
  C      -0.579171     -0.725869      1.284660
  C       0.723907     -0.587199      0.576666
  O       1.436036     -1.517451      0.239817
  C       1.193735      0.828928      0.217530
  O       1.065027      1.380322     -0.826352
  F       1.864365      1.388092      1.269397
  C      -1.362467      0.411880      1.592087
  C      -2.561831      0.201558      2.225745
  C      -2.991354     -1.098328      2.602417
  C      -4.293963     -1.194333      3.121680
  O      -4.840190     -2.241990      3.578418
  C      -7.028535     -4.562115      3.638733
  C      -7.566569     -5.144101      4.793587
  C      -8.842763     -4.786224      5.240598
  C      -9.381410     -5.349811      6.499230
  O     -10.562400     -5.358303      6.797672
  C      -8.353159     -5.829543      7.556222
  O      -7.301688     -5.313242      7.797034
  F      -8.835521     -6.848083      8.294872
  C      -9.616913     -3.868091      4.500803
  C      -9.086430     -3.293598      3.361977
  C      -7.787085     -3.619913      2.921188
  C      -7.213119     -2.933885      1.740455
  O      -7.775125     -2.036803      1.134473
  C      -3.417157     -5.029257      7.014477
  C      -3.830279     -5.913241      8.038128
  C      -3.819719     -5.532274      9.377465
  C      -4.325634     -6.432779     10.453864
  O      -4.201605     -6.176555     11.637671
  C      -5.070584     -7.735169     10.057244
  O      -5.699083     -7.953105      9.064632
  F      -4.982020     -8.640473     11.055036
  C      -3.307179     -4.275023      9.772939
  C      -2.857366     -3.411675      8.798284
  C      -2.930735     -3.746489      7.425705
  C      -2.414923     -2.793146      6.487122
  O      -2.574068     -2.806333      5.250342
  H      -0.302448     -2.804505      1.316494
  H      -1.041402      1.415431      1.312319
  H      -3.225658      1.038497      2.450718
  H      -4.929956     -0.294366      3.103580
  H      -6.957332     -5.853729      5.350576
  H     -10.613240     -3.605985      4.857431
  H      -9.651485     -2.558153      2.787160
  H      -6.191417     -3.268490      1.444995
  H      -4.257338     -6.875616      7.775010
  H      -3.284632     -4.014785     10.829802
  H      -2.453782     -2.434688      9.071854
  H      -1.796776     -1.979319      6.913839
  N      -5.307489     -3.553262      5.591153
  H      -5.481322     -4.004938      6.487642
  H      -5.981869     -2.812956      5.399738
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.682435714531
  N      -2.549887     -3.512242      2.726897
  C      -1.713792     -4.584729      2.167449
  C      -1.969889     -5.880908      2.888825
  N      -3.418201     -6.033847      3.146009
  C      -4.196557     -6.186230      1.892997
  C      -5.648725     -5.942428      2.234198
  N      -5.684133     -4.896065      3.257965
  Mo     -4.096606     -4.124867      4.176181
  N      -3.496854     -5.403411      5.709028
  C      -3.152683     -6.804723      5.430032
  C      -3.677578     -7.167112      4.067473
  H      -3.579775     -7.495800      6.168219
  H      -2.057897     -6.928970      5.499489
  H      -4.762731     -7.314639      4.118817
  H      -3.215533     -8.087401      3.675830
  H      -6.207610     -5.638976      1.333303
  H      -6.153774     -6.848984      2.614787
  H      -3.848047     -5.424144      1.186459
  H      -4.026073     -7.181094      1.451986
  H      -0.640931     -4.367074      2.283030
  H      -1.904077     -4.673734      1.084136
  H      -1.466385     -5.870151      3.861644
  H      -1.587064     -6.737731      2.309104
  C      -2.186603     -2.264360      2.343371
  C      -1.006964     -2.015643      1.578731
  C      -0.609538     -0.734803      1.227895
  C       0.666490     -0.606391      0.469756
  O       1.359737     -1.542381      0.109672
  C       1.127271      0.805868      0.084176
  O       0.948522      1.354480     -0.954195
  F       1.863965      1.359186      1.092829
  C      -1.370879      0.409764      1.563031
  C      -2.551810      0.209993      2.234363
  C      -2.980602     -1.086060      2.624423
  C      -4.272245     -1.173236      3.173025
  O      -4.820721     -2.222240      3.623991
  C      -7.017296     -4.546923      3.624454
  C      -7.566850     -5.139147      4.768805
  C      -8.847881     -4.785312      5.205719
  C      -9.399224     -5.356204      6.456492
  O     -10.580439     -5.354651      6.751871
  C      -8.380110     -5.855724      7.514303
  O      -7.332784     -5.341702      7.778517
  F      -8.861622     -6.898331      8.217655
  C      -9.615131     -3.863177      4.464584
  C      -9.074196     -3.279958      3.335335
  C      -7.769310     -3.599344      2.905668
  C      -7.183497     -2.900548      1.738518
  O      -7.744319     -2.007033      1.126494
  C      -3.425785     -5.043729      7.042422
  C      -3.835494     -5.932555      8.064793
  C      -3.817234     -5.557249      9.405729
  C      -4.315666     -6.464040     10.480751
  O      -4.195954     -6.210298     11.665060
  C      -5.059019     -7.767140     10.079901
  O      -5.702198     -7.976008      9.094158
  F      -4.953946     -8.683619     11.064311
  C      -3.301921     -4.302280      9.804925
  C      -2.856551     -3.434489      8.832991
  C      -2.936124     -3.761582      7.458474
  C      -2.422218     -2.807110      6.522645
  O      -2.585107     -2.817405      5.284501
  H      -0.352361     -2.818519      1.250404
  H      -1.049865      1.410264      1.272662
  H      -3.202575      1.052100      2.477639
  H      -4.898190     -0.266153      3.181777
  H      -6.962695     -5.852053      5.327330
  H     -10.615504     -3.604451      4.812557
  H      -9.634476     -2.541380      2.759626
  H      -6.158540     -3.231869      1.450492
  H      -4.264206     -6.893712      7.801814
  H      -3.273716     -4.049085     10.863459
  H      -2.450738     -2.459107      9.109171
  H      -1.801889     -1.994405      6.946910
  N      -5.314788     -3.568512      5.613727
  H      -5.491961     -4.015695      6.511896
  H      -5.979423     -2.818730      5.423147
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.683313702577
  N      -2.541522     -3.507747      2.753652
  C      -1.678812     -4.578164      2.230130
  C      -1.952366     -5.872471      2.949190
  N      -3.407122     -6.019349      3.170188
  C      -4.161462     -6.152616      1.899500
  C      -5.619373     -5.904377      2.213290
  N      -5.669521     -4.875432      3.255830
  Mo     -4.093381     -4.116814      4.202797
  N      -3.508318     -5.409713      5.735226
  C      -3.192198     -6.817433      5.451232
  C      -3.697928     -7.157184      4.075607
  H      -3.652698     -7.504909      6.172497
  H      -2.102460     -6.967860      5.541719
  H      -4.785820     -7.289280      4.106077
  H      -3.242769     -8.080216      3.682053
  H      -6.156172     -5.580710      1.306187
  H      -6.138101     -6.813510      2.567971
  H      -3.794641     -5.384911      1.208706
  H      -3.988513     -7.143682      1.450657
  H      -0.614025     -4.345763      2.385494
  H      -1.826330     -4.679449      1.141021
  H      -1.474166     -5.860179      3.934784
  H      -1.558198     -6.732090      2.381424
  C      -2.190909     -2.264256      2.342546
  C      -1.030449     -2.025755      1.544107
  C      -0.637679     -0.748495      1.176674
  C       0.615022     -0.627536      0.380692
  O       1.294675     -1.566738      0.002658
  C       1.066173      0.781842     -0.023860
  O       0.839573      1.335035     -1.051114
  F       1.861221      1.327234      0.943414
  C      -1.384170      0.400937      1.530568
  C      -2.549108      0.211002      2.231354
  C      -2.975860     -1.082393      2.634940
  C      -4.254869     -1.160885      3.212358
  O      -4.807774     -2.208415      3.663147
  C      -7.005347     -4.527435      3.608571
  C      -7.564352     -5.133017      4.738807
  C      -8.846573     -4.783488      5.171026
  C      -9.408413     -5.365324      6.412200
  O     -10.587570     -5.352203      6.713869
  C      -8.394346     -5.905489      7.453872
  O      -7.347935     -5.402609      7.743463
  F      -8.877697     -6.975250      8.113707
  C      -9.607731     -3.850593      4.437482
  C      -9.058142     -3.252803      3.318237
  C      -7.749886     -3.567968      2.895720
  C      -7.152965     -2.850293      1.745128
  O      -7.712543     -1.954152      1.135624
  C      -3.434842     -5.053010      7.067045
  C      -3.838546     -5.944924      8.089630
  C      -3.816339     -5.575031      9.431859
  C      -4.305730     -6.485425     10.506417
  O      -4.190209     -6.232261     11.690914
  C      -5.035179     -7.796275     10.109002
  O      -5.692819     -8.007036      9.133082
  F      -4.901064     -8.720118     11.082766
  C      -3.302188     -4.319511      9.831530
  C      -2.861828     -3.448037      8.860914
  C      -2.944561     -3.769503      7.485058
  C      -2.433647     -2.811132      6.553309
  O      -2.598799     -2.820997      5.314212
  H      -0.392816     -2.835175      1.199693
  H      -1.065347      1.399448      1.230428
  H      -3.188373      1.058294      2.486886
  H      -4.868224     -0.245831      3.246290
  H      -6.964759     -5.854632      5.291889
  H     -10.610180     -3.595151      4.782163
  H      -9.613029     -2.506040      2.747868
  H      -6.125951     -3.177907      1.460437
  H      -4.265569     -6.906998      7.826551
  H      -3.270126     -4.069450     10.890887
  H      -2.456510     -2.472755      9.138779
  H      -1.815591     -1.996374      6.975352
  N      -5.324897     -3.578863      5.635558
  H      -5.498497     -4.021325      6.536881
  H      -5.979813     -2.819024      5.450797
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.684042662257
  N      -2.536203     -3.501255      2.780293
  C      -1.648318     -4.565931      2.286406
  C      -1.932416     -5.859968      3.002670
  N      -3.391857     -6.001363      3.192879
  C      -4.124531     -6.114609      1.906631
  C      -5.586834     -5.860621      2.194946
  N      -5.651692     -4.850496      3.256837
  Mo     -4.087046     -4.107336      4.231606
  N      -3.514192     -5.417528      5.760731
  C      -3.227421     -6.830402      5.468677
  C      -3.712069     -7.145241      4.079301
  H      -3.723529     -7.514179      6.169927
  H      -2.144196     -7.008671      5.580228
  H      -4.801712     -7.264663      4.088027
  H      -3.261406     -8.069056      3.682115
  H      -6.101962     -5.515371      1.283573
  H      -6.118754     -6.771795      2.523451
  H      -3.740833     -5.343057      1.230032
  H      -3.951136     -7.102397      1.450603
  H      -0.592417     -4.313670      2.470040
  H      -1.761449     -4.679329      1.194182
  H      -1.473461     -5.846277      3.997660
  H      -1.530401     -6.721811      2.444160
  C      -2.199721     -2.263060      2.340845
  C      -1.054863     -2.036202      1.516645
  C      -0.667297     -0.763970      1.128490
  C       0.564598     -0.652006      0.301678
  O       1.233419     -1.594838     -0.087138
  C       1.007125      0.752969     -0.123898
  O       0.733647      1.311390     -1.137404
  F       1.858233      1.290962      0.798789
  C      -1.404017      0.389793      1.491935
  C      -2.553842      0.211310      2.219117
  C      -2.977349     -1.078529      2.640782
  C      -4.239573     -1.146940      3.253187
  O      -4.795591     -2.190445      3.711335
  C      -6.992052     -4.509646      3.596495
  C      -7.560693     -5.126380      4.713956
  C      -8.847729     -4.784661      5.135923
  C      -9.427724     -5.371890      6.366500
  O     -10.607877     -5.351739      6.662200
  C      -8.427136     -5.926032      7.412403
  O      -7.387476     -5.425611      7.730342
  F      -8.909837     -7.017986      8.036861
  C      -9.604520     -3.847742      4.403053
  C      -9.045763     -3.237674      3.293390
  C      -7.732178     -3.545584      2.883915
  C      -7.125870     -2.815402      1.745486
  O      -7.686022     -1.920934      1.133909
  C      -3.434229     -5.066198      7.091838
  C      -3.827816     -5.963288      8.114175
  C      -3.803271     -5.600790      9.458194
  C      -4.286675     -6.515207     10.529075
  O      -4.176297     -6.266212     11.715046
  C      -5.019243     -7.820728     10.129420
  O      -5.695891     -8.018087      9.163798
  F      -4.869622     -8.758503     11.087965
  C      -3.292903     -4.344150      9.859787
  C      -2.859615     -3.467262      8.891475
  C      -2.945810     -3.781089      7.513854
  C      -2.439265     -2.816767      6.588050
  O      -2.606035     -2.826989      5.348386
  H      -0.429696     -2.853675      1.168049
  H      -1.089143      1.385864      1.179317
  H      -3.182011      1.064590      2.481710
  H      -4.838100     -0.223403      3.312687
  H      -6.964039     -5.852150      5.265056
  H     -10.611555     -3.599292      4.739321
  H      -9.597435     -2.489017      2.722676
  H      -6.093790     -3.134647      1.470075
  H      -4.250812     -6.926952      7.849391
  H      -3.258279     -4.097239     10.919920
  H      -2.457336     -2.491512      9.172318
  H      -1.824989     -1.999061      7.008184
  N      -5.330620     -3.587993      5.664028
  H      -5.499307     -4.029305      6.566792
  H      -5.971256     -2.813014      5.492258
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.684617671121
  N      -2.526692     -3.500986      2.805714
  C      -1.618728     -4.565458      2.344738
  C      -1.923938     -5.859201      3.054564
  N      -3.387260     -5.991672      3.213670
  C      -4.096226     -6.090483      1.912697
  C      -5.562632     -5.827920      2.174954
  N      -5.640237     -4.833511      3.250255
  Mo     -4.085684     -4.103768      4.252935
  N      -3.520482     -5.423446      5.781318
  C      -3.266843     -6.841556      5.485637
  C      -3.737236     -7.136690      4.085862
  H      -3.795223     -7.517796      6.171114
  H      -2.191357     -7.051275      5.614460
  H      -4.828453     -7.239277      4.077193
  H      -3.295133     -8.064812      3.688714
  H      -6.055817     -5.465815      1.258022
  H      -6.108686     -6.739707      2.478431
  H      -3.693849     -5.319030      1.247520
  H      -3.922562     -7.077116      1.454167
  H      -0.569893     -4.309797      2.561409
  H      -1.695116     -4.682758      1.249938
  H      -1.484345     -5.847497      4.058528
  H      -1.514686     -6.723436      2.505133
  C      -2.202485     -2.268437      2.344471
  C      -1.070697     -2.043950      1.501512
  C      -0.694550     -0.774905      1.093287
  C       0.523664     -0.666586      0.246235
  O       1.188787     -1.610533     -0.145715
  C       0.953527      0.734563     -0.202508
  O       0.632331      1.294591     -1.201029
  F       1.846365      1.271499      0.680518
  C      -1.430548      0.379348      1.457328
  C      -2.568285      0.203640      2.203316
  C      -2.981831     -1.083948      2.642435
  C      -4.233003     -1.146542      3.276969
  O      -4.791028     -2.185566      3.743711
  C      -6.981756     -4.489210      3.580213
  C      -7.560881     -5.114809      4.686831
  C      -8.849248     -4.773861      5.103352
  C      -9.436329     -5.372369      6.323808
  O     -10.615344     -5.334028      6.624924
  C      -8.445090     -5.967699      7.354132
  O      -7.410485     -5.477798      7.701690
  F      -8.934747     -7.082795      7.934109
  C      -9.598107     -3.825724      4.375619
  C      -9.029334     -3.206855      3.275447
  C      -7.713877     -3.516299      2.872836
  C      -7.096549     -2.777023      1.745746
  O      -7.649425     -1.872813      1.141673
  C      -3.434273     -5.073664      7.111859
  C      -3.817615     -5.973523      8.136008
  C      -3.789386     -5.615293      9.480362
  C      -4.266576     -6.534533     10.548976
  O      -4.158989     -6.285331     11.735822
  C      -4.983838     -7.846347     10.149326
  O      -5.673745     -8.044094      9.193802
  F      -4.801261     -8.791062     11.097209
  C      -3.282674     -4.357246      9.883650
  C      -2.856824     -3.477476      8.914658
  C      -2.947570     -3.788342      7.536326
  C      -2.445668     -2.817333      6.615569
  O      -2.610712     -2.823431      5.375894
  H      -0.447618     -2.862284      1.150827
  H      -1.124969      1.373983      1.130944
  H      -3.194896      1.057780      2.466753
  H      -4.822312     -0.217863      3.348693
  H      -6.969497     -5.847743      5.234057
  H     -10.606316     -3.577280      4.708062
  H      -9.574415     -2.450769      2.708448
  H      -6.059740     -3.089597      1.480985
  H      -4.237293     -6.938770      7.871555
  H      -3.244429     -4.111255     10.943770
  H      -2.456485     -2.501062      9.195910
  H      -1.836821     -1.997617      7.039948
  N      -5.339727     -3.594507      5.683687
  H      -5.497452     -4.035679      6.588463
  H      -5.967884     -2.806497      5.527170
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.685194236017
  N      -2.531210     -3.499364      2.827229
  C      -1.605004     -4.558051      2.387142
  C      -1.911407     -5.851896      3.097042
  N      -3.376783     -5.980529      3.237945
  C      -4.070250     -6.069997      1.926058
  C      -5.538884     -5.793628      2.165239
  N      -5.627303     -4.810455      3.250789
  Mo     -4.083916     -4.097292      4.275848
  N      -3.527152     -5.428790      5.805753
  C      -3.301674     -6.850343      5.506845
  C      -3.748595     -7.128255      4.095685
  H      -3.866097     -7.517887      6.172902
  H      -2.234884     -7.088007      5.656767
  H      -4.839810     -7.224750      4.065340
  H      -3.305083     -8.056090      3.699167
  H      -6.010866     -5.415143      1.243907
  H      -6.100539     -6.702531      2.448922
  H      -3.651466     -5.305330      1.264266
  H      -3.901282     -7.059222      1.471278
  H      -0.562772     -4.281275      2.609042
  H      -1.666595     -4.687413      1.292831
  H      -1.479133     -5.837992      4.104630
  H      -1.500741     -6.718576      2.552858
  C      -2.221635     -2.271505      2.338806
  C      -1.088173     -2.054468      1.497991
  C      -0.722941     -0.792274      1.059446
  C       0.496496     -0.690753      0.215807
  O       1.174278     -1.636224     -0.151285
  C       0.915016      0.702876     -0.264209
  O       0.572908      1.248848     -1.263753
  F       1.827381      1.253494      0.590797
  C      -1.472512      0.361059      1.398373
  C      -2.604133      0.193378      2.154725
  C      -3.006508     -1.088242      2.623401
  C      -4.238413     -1.138807      3.293311
  O      -4.793100     -2.166592      3.788120
  C      -6.969820     -4.461447      3.570004
  C      -7.560231     -5.098337      4.663319
  C      -8.852364     -4.763237      5.068943
  C      -9.454546     -5.376520      6.273879
  O     -10.636076     -5.339490      6.565299
  C      -8.473744     -6.001971      7.296280
  O      -7.439722     -5.528032      7.664926
  F      -8.975908     -7.129538      7.844448
  C      -9.593258     -3.804700      4.345632
  C      -9.012713     -3.172341      3.258409
  C      -7.693451     -3.479367      2.866688
  C      -7.063125     -2.725702      1.755688
  O      -7.614217     -1.821201      1.150199
  C      -3.429426     -5.081246      7.134205
  C      -3.792488     -5.988681      8.159359
  C      -3.762201     -5.637188      9.504957
  C      -4.225136     -6.568068     10.567704
  O      -4.104898     -6.334213     11.756820
  C      -4.949819     -7.871041     10.159505
  O      -5.668260     -8.042829      9.220419
  F      -4.740796     -8.838959     11.079082
  C      -3.268833     -4.374513      9.910571
  C      -2.856889     -3.487671      8.941772
  C      -2.950680     -3.793532      7.562184
  C      -2.451552     -2.816931      6.646068
  O      -2.610318     -2.826580      5.405606
  H      -0.454546     -2.876786      1.176174
  H      -1.177907      1.352171      1.051504
  H      -3.231613      1.050645      2.405517
  H      -4.816125     -0.203527      3.375225
  H      -6.974512     -5.839693      5.205900
  H     -10.605016     -3.560498      4.670311
  H      -9.551510     -2.409148      2.695097
  H      -6.020913     -3.029510      1.502658
  H      -4.196400     -6.959943      7.892873
  H      -3.227811     -4.129800     10.970944
  H      -2.464034     -2.508735      9.224943
  H      -1.851333     -1.991740      7.071826
  N      -5.344248     -3.598472      5.709017
  H      -5.492238     -4.041826      6.614360
  H      -5.957522     -2.795724      5.569285
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.673470422530
  N      -2.527564     -3.497832      2.853382
  C      -1.586540     -4.552676      2.435116
  C      -1.905866     -5.849015      3.136946
  N      -3.373212     -5.970663      3.257344
  C      -4.048103     -6.049601      1.934807
  C      -5.517865     -5.759383      2.152798
  N      -5.615078     -4.788016      3.246802
  Mo     -4.081135     -4.091926      4.296304
  N      -3.525781     -5.433119      5.824209
  C      -3.336225     -6.858639      5.521971
  C      -3.767925     -7.119583      4.101924
  H      -3.933132     -7.513392      6.172577
  H      -2.279603     -7.128713      5.688069
  H      -4.859555     -7.203659      4.055476
  H      -3.329700     -8.049891      3.705403
  H      -5.969525     -5.365519      1.227588
  H      -6.094604     -6.665312      2.415411
  H      -3.611244     -5.289772      1.279583
  H      -3.882984     -7.040375      1.482234
  H      -0.550422     -4.269261      2.677437
  H      -1.625137     -4.682458      1.339816
  H      -1.485219     -5.841191      4.149503
  H      -1.492509     -6.715411      2.594474
  C      -2.230205     -2.274010      2.347323
  C      -1.100565     -2.059271      1.502424
  C      -0.751366     -0.801979      1.035877
  C       0.466618     -0.703509      0.190079
  O       1.159146     -1.648015     -0.151522
  C       0.870243      0.683828     -0.320035
  O       0.501869      1.214835     -1.318040
  F       1.804243      1.245092      0.503757
  C      -1.513295      0.348383      1.354249
  C      -2.636568      0.182682      2.123876
  C      -3.023006     -1.093365      2.619730
  C      -4.241133     -1.136056      3.315406
  O      -4.790161     -2.156534      3.831199
  C      -6.960872     -4.440323      3.556483
  C      -7.563917     -5.082576      4.642295
  C      -8.861595     -4.748886      5.034892
  C      -9.479575     -5.371534      6.227282
  O     -10.663859     -5.321451      6.506599
  C      -8.519552     -6.017448      7.256042
  O      -7.497209     -5.548786      7.660483
  F      -9.026458     -7.165447      7.758598
  C      -9.593053     -3.785998      4.307109
  C      -9.000564     -3.150344      3.229851
  C      -7.677675     -3.456813      2.850089
  C      -7.037122     -2.703029      1.745196
  O      -7.581252     -1.796757      1.136412
  C      -3.414671     -5.090925      7.152583
  C      -3.763249     -6.003700      8.179381
  C      -3.725118     -5.656179      9.525732
  C      -4.182466     -6.594274     10.585149
  O      -4.058621     -6.365971     11.775370
  C      -4.915619     -7.888777     10.169582
  O      -5.655975     -8.039769      9.244055
  F      -4.688920     -8.873313     11.067706
  C      -3.234874     -4.393537      9.934158
  C      -2.834340     -3.502611      8.964539
  C      -2.937759     -3.803783      7.584459
  C      -2.447480     -2.820044      6.671487
  O      -2.606365     -2.824878      5.431179
  H      -0.456220     -2.879918      1.197837
  H      -1.233186      1.335583      0.985330
  H      -3.269755      1.038605      2.364635
  H      -4.813582     -0.197958      3.401364
  H      -6.984388     -5.826529      5.187390
  H     -10.608474     -3.543205      4.621001
  H      -9.533695     -2.385574      2.663380
  H      -5.991719     -3.005092      1.503517
  H      -4.161398     -6.976890      7.913414
  H      -3.187476     -4.151269     10.994666
  H      -2.442852     -2.523334      9.248042
  H      -1.852737     -1.992805      7.101169
  N      -5.345122     -3.607662      5.732980
  H      -5.481219     -4.059517      6.635868
  H      -5.945892     -2.791904      5.615813
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.686248993542
  N      -2.526627     -3.497627      2.877639
  C      -1.574579     -4.548147      2.475341
  C      -1.906672     -5.849273      3.164982
  N      -3.375141     -5.964860      3.270332
  C      -4.034216     -6.037223      1.940045
  C      -5.503871     -5.730857      2.141456
  N      -5.605945     -4.767471      3.238725
  Mo     -4.078877     -4.087290      4.309386
  N      -3.519473     -5.436879      5.835148
  C      -3.366954     -6.865473      5.532044
  C      -3.787315     -7.113903      4.105223
  H      -3.993575     -7.503565      6.171203
  H      -2.321264     -7.168161      5.711890
  H      -4.879188     -7.187787      4.046021
  H      -3.353646     -8.046713      3.709956
  H      -5.937257     -5.325083      1.212143
  H      -6.095822     -6.632127      2.386075
  H      -3.579512     -5.284677      1.288570
  H      -3.874283     -7.030987      1.492778
  H      -0.543146     -4.263341      2.737442
  H      -1.595181     -4.670960      1.378709
  H      -1.495375     -5.853321      4.181041
  H      -1.491331     -6.712197      2.618452
  C      -2.238819     -2.274737      2.363153
  C      -1.107847     -2.057787      1.523406
  C      -0.776403     -0.804484      1.029592
  C       0.449129     -0.705873      0.193726
  O       1.162217     -1.647425     -0.112515
  C       0.836456      0.673875     -0.350736
  O       0.450605      1.179299     -1.354750
  F       1.777990      1.253796      0.450045
  C      -1.557339      0.339372      1.317482
  C      -2.676171      0.170621      2.094691
  C      -3.043770     -1.098690      2.617885
  C      -4.251326     -1.135044      3.334213
  O      -4.788364     -2.149030      3.873815
  C      -6.956236     -4.423239      3.540776
  C      -7.573296     -5.065920      4.624448
  C      -8.878336     -4.730705      5.001140
  C      -9.510997     -5.360468      6.183468
  O     -10.699757     -5.296937      6.442344
  C      -8.577072     -6.012493      7.231918
  O      -7.567762     -5.544987      7.666968
  F      -9.091126     -7.171832      7.702859
  C      -9.598497     -3.767734      4.261854
  C      -8.993226     -3.136514      3.193212
  C      -7.666683     -3.443700      2.825998
  C      -7.016571     -2.698923      1.721702
  O      -7.551088     -1.793791      1.103478
  C      -3.391491     -5.102705      7.164738
  C      -3.724705     -6.021250      8.194569
  C      -3.672907     -5.674022      9.541161
  C      -4.123640     -6.618857     10.602171
  O      -3.978163     -6.391840     11.796278
  C      -4.884990     -7.897479     10.185565
  O      -5.654797     -8.018932      9.279699
  F      -4.644166     -8.900220     11.059435
  C      -3.183355     -4.412821      9.951926
  C      -2.796947     -3.518908      8.979781
  C      -2.915364     -3.817416      7.600729
  C      -2.437713     -2.827025      6.688380
  O      -2.597299     -2.824194      5.448867
  H      -0.444701     -2.871569      1.241440
  H      -1.293691      1.321440      0.924504
  H      -3.321718      1.021241      2.321410
  H      -4.825758     -0.198018      3.415993
  H      -7.001071     -5.807905      5.178510
  H     -10.617717     -3.523813      4.562159
  H      -9.520570     -2.373433      2.618904
  H      -5.968319     -3.002512      1.493908
  H      -4.118298     -6.996046      7.931409
  H      -3.126105     -4.173427     11.012336
  H      -2.405128     -2.539412      9.261409
  H      -1.847253     -1.999389      7.124146
  N      -5.342460     -3.619953      5.751737
  H      -5.463224     -4.084177      6.650207
  H      -5.933891     -2.794034      5.660473
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.686908929198
  N      -2.528806     -3.496846      2.905901
  C      -1.560859     -4.543443      2.530324
  C      -1.903685     -5.845779      3.214318
  N      -3.374277     -5.956599      3.295787
  C      -4.013372     -6.022982      1.954317
  C      -5.483623     -5.702144      2.130631
  N      -5.595854     -4.745764      3.233379
  Mo     -4.082538     -4.080056      4.330171
  N      -3.529676     -5.437182      5.858421
  C      -3.411209     -6.869110      5.554804
  C      -3.809010     -7.105094      4.119143
  H      -4.070950     -7.490330      6.177371
  H      -2.378590     -7.201327      5.755796
  H      -4.900283     -7.168918      4.040093
  H      -3.377430     -8.040055      3.726423
  H      -5.894333     -5.284378      1.196297
  H      -6.089812     -6.598751      2.356471
  H      -3.539949     -5.277234      1.308818
  H      -3.856585     -7.019494      1.511974
  H      -0.538586     -4.248170      2.815994
  H      -1.553811     -4.671636      1.434088
  H      -1.508475     -5.853282      4.236842
  H      -1.482529     -6.708628      2.672112
  C      -2.249312     -2.279241      2.372490
  C      -1.119136     -2.068567      1.530512
  C      -0.801761     -0.822930      1.008366
  C       0.423114     -0.729164      0.171913
  O       1.142886     -1.670718     -0.119312
  C       0.786855      0.639100     -0.415613
  O       0.362501      1.122909     -1.415226
  F       1.758067      1.236439      0.334455
  C      -1.595073      0.318272      1.272600
  C      -2.708247      0.156067      2.059455
  C      -3.062462     -1.105552      2.610524
  C      -4.257807     -1.131472      3.348284
  O      -4.788074     -2.135873      3.913077
  C      -6.944749     -4.391253      3.523497
  C      -7.572745     -5.048263      4.589694
  C      -8.878187     -4.716750      4.960629
  C      -9.518223     -5.369481      6.125988
  O     -10.705450     -5.302238      6.390534
  C      -8.587532     -6.069017      7.145824
  O      -7.577438     -5.623091      7.601154
  F      -9.109545     -7.241994      7.571808
  C      -9.589581     -3.737903      4.233966
  C      -8.973314     -3.090212      3.180166
  C      -7.644561     -3.396505      2.818083
  C      -6.982151     -2.633990      1.733143
  O      -7.510039     -1.720128      1.122006
  C      -3.392966     -5.105168      7.185101
  C      -3.709043     -6.029774      8.215537
  C      -3.647551     -5.687369      9.562281
  C      -4.078250     -6.643215     10.620885
  O      -3.913892     -6.430420     11.813667
  C      -4.839911     -7.920407     10.202942
  O      -5.637171     -8.027678      9.319245
  F      -4.561616     -8.940590     11.044282
  C      -3.164772     -4.424170      9.973908
  C      -2.792061     -3.524298      9.001244
  C      -2.918798     -3.818383      7.622017
  C      -2.446609     -2.823515      6.711398
  O      -2.604917     -2.820063      5.471170
  H      -0.446238     -2.881025      1.268965
  H      -1.343999      1.294130      0.856405
  H      -3.359154      1.006165      2.272654
  H      -4.826541     -0.191103      3.431083
  H      -7.007141     -5.801418      5.136338
  H     -10.610162     -3.495579      4.531226
  H      -9.492956     -2.314775      2.615314
  H      -5.932928     -2.937272      1.509044
  H      -4.092029     -7.009324      7.953177
  H      -3.099344     -4.188495     11.034740
  H      -2.402385     -2.543827      9.282943
  H      -1.861488     -1.992834      7.148349
  N      -5.352471     -3.628585      5.771386
  H      -5.465406     -4.096610      6.669047
  H      -5.932976     -2.793591      5.694779
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.687559722493
  N      -2.538416     -3.495300      2.930810
  C      -1.557981     -4.539292      2.580484
  C      -1.910401     -5.843447      3.257111
  N      -3.382863     -5.952220      3.315519
  C      -4.002955     -6.018958      1.964954
  C      -5.473423     -5.684787      2.118007
  N      -5.593997     -4.727589      3.220055
  Mo     -4.093475     -4.069592      4.340502
  N      -3.544565     -5.430579      5.874758
  C      -3.459029     -6.866315      5.575166
  C      -3.834132     -7.098357      4.132997
  H      -4.148318     -7.465473      6.187914
  H      -2.439778     -7.223803      5.798743
  H      -4.924461     -7.157211      4.035723
  H      -3.401365     -8.034887      3.745122
  H      -5.863879     -5.262289      1.176902
  H      -6.090891     -6.575975      2.332911
  H      -3.511841     -5.280336      1.324463
  H      -3.847376     -7.019106      1.530339
  H      -0.545574     -4.238800      2.894318
  H      -1.522157     -4.670744      1.485395
  H      -1.535413     -5.857816      4.286980
  H      -1.480269     -6.702971      2.716392
  C      -2.257995     -2.280349      2.387921
  C      -1.119380     -2.075137      1.555206
  C      -0.814578     -0.837865      1.005975
  C       0.414387     -0.750578      0.174808
  O       1.152505     -1.688663     -0.080253
  C       0.762103      0.605849     -0.449074
  O       0.308194      1.067532     -1.447212
  F       1.760972      1.216426      0.249786
  C      -1.623771      0.299963      1.236259
  C      -2.738373      0.143979      2.022601
  C      -3.081280     -1.108959      2.600447
  C      -4.271938     -1.126546      3.347350
  O      -4.789646     -2.121113      3.941180
  C      -6.941583     -4.366522      3.501088
  C      -7.576523     -5.038108      4.549640
  C      -8.879345     -4.708030      4.922588
  C      -9.519706     -5.380759      6.076593
  O     -10.702901     -5.312362      6.356345
  C      -8.583661     -6.119490      7.062408
  O      -7.561102     -5.697357      7.514973
  F      -9.116954     -7.290494      7.472796
  C      -9.584827     -3.712901      4.214203
  C      -8.961828     -3.048560      3.172645
  C      -7.632768     -3.354361      2.808794
  C      -6.961935     -2.573132      1.743000
  O      -7.482266     -1.646662      1.144253
  C      -3.400496     -5.102057      7.198471
  C      -3.697172     -6.034640      8.228683
  C      -3.617515     -5.696401      9.575314
  C      -4.012189     -6.665371     10.636039
  O      -3.804880     -6.474688     11.822097
  C      -4.784771     -7.939290     10.226816
  O      -5.624715     -8.029679      9.381830
  F      -4.454127     -8.980197     11.019867
  C      -3.140952     -4.431576      9.985929
  C      -2.787337     -3.523496      9.012840
  C      -2.927096     -3.813118      7.634667
  C      -2.462414     -2.816134      6.722855
  O      -2.621174     -2.813044      5.482435
  H      -0.432035     -2.882957      1.319629
  H      -1.382822      1.267455      0.795285
  H      -3.399097      0.991362      2.216244
  H      -4.844372     -0.187693      3.418088
  H      -7.015860     -5.801737      5.087691
  H     -10.604549     -3.469994      4.514694
  H      -9.474785     -2.258945      2.621061
  H      -5.915512     -2.883320      1.513026
  H      -4.069094     -7.020054      7.968707
  H      -3.061906     -4.202886     11.047580
  H      -2.399052     -2.541815      9.293225
  H      -1.879081     -1.983950      7.159166
  N      -5.369915     -3.634356      5.776740
  H      -5.482470     -4.102890      6.674285
  H      -5.946835     -2.796431      5.703470
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.688058799711
  N      -2.542272     -3.495123      2.952397
  C      -1.550028     -4.536438      2.624708
  C      -1.912476     -5.842877      3.293608
  N      -3.386091     -5.945751      3.331445
  C      -3.987307     -6.006263      1.971856
  C      -5.457110     -5.659993      2.103686
  N      -5.586339     -4.708670      3.210020
  Mo     -4.096846     -4.062409      4.352810
  N      -3.548937     -5.429301      5.888490
  C      -3.502059     -6.867491      5.588333
  C      -3.858158     -7.089833      4.139131
  H      -4.221489     -7.444806      6.187914
  H      -2.498309     -7.254989      5.830647
  H      -4.947365     -7.138732      4.025087
  H      -3.428913     -8.028902      3.753467
  H      -5.828801     -5.228412      1.159135
  H      -6.085001     -6.547146      2.304512
  H      -3.479903     -5.272323      1.339013
  H      -3.834329     -7.007920      1.539947
  H      -0.545918     -4.232355      2.960510
  H      -1.489759     -4.669811      1.531218
  H      -1.552183     -5.863103      4.328561
  H      -1.477635     -6.700863      2.754303
  C      -2.265009     -2.283571      2.398372
  C      -1.120206     -2.078313      1.574478
  C      -0.827864     -0.848172      1.002949
  C       0.407509     -0.761082      0.181744
  O       1.156826     -1.695564     -0.053024
  C       0.730458      0.580963     -0.484162
  O       0.234618      1.021028     -1.472741
  F       1.755721      1.208429      0.157309
  C      -1.654129      0.282965      1.204863
  C      -2.768873      0.129545      1.991125
  C      -3.099008     -1.116496      2.591792
  C      -4.281667     -1.127085      3.351611
  O      -4.787147     -2.111760      3.972398
  C      -6.936409     -4.350628      3.483371
  C      -7.579522     -5.031746      4.519549
  C      -8.882864     -4.701040      4.890403
  C      -9.534597     -5.380599      6.034441
  O     -10.717797     -5.305329      6.311935
  C      -8.612264     -6.145647      7.012338
  O      -7.589985     -5.741407      7.482781
  F      -9.152831     -7.323986      7.389749
  C      -9.581558     -3.696218      4.189370
  C      -8.950872     -3.022420      3.157651
  C      -7.621004     -3.328654      2.798171
  C      -6.942325     -2.538876      1.743944
  O      -7.454511     -1.601106      1.155790
  C      -3.393933     -5.105010      7.211237
  C      -3.673448     -6.042830      8.242301
  C      -3.582380     -5.708366      9.589073
  C      -3.955347     -6.685836     10.648939
  O      -3.729771     -6.507328     11.832325
  C      -4.738289     -7.952581     10.241595
  O      -5.608489     -8.024916      9.426120
  F      -4.382619     -9.009085     11.002809
  C      -3.112092     -4.441725      9.999477
  C      -2.773090     -3.528433      9.026155
  C      -2.922384     -3.814464      7.648421
  C      -2.464235     -2.813573      6.738291
  O      -2.624046     -2.809483      5.498279
  H      -0.417578     -2.879540      1.362756
  H      -1.423717      1.244323      0.745498
  H      -3.438107      0.973505      2.169453
  H      -4.855990     -0.188947      3.414412
  H      -7.023781     -5.802291      5.052322
  H     -10.601904     -3.453005      4.487283
  H      -9.458159     -2.225604      2.611382
  H      -5.897229     -2.853331      1.513368
  H      -4.037814     -7.031416      7.984330
  H      -3.024839     -4.216595     11.061285
  H      -2.387869     -2.545342      9.305766
  H      -1.883877     -1.979677      7.175245
  N      -5.378911     -3.639406      5.789266
  H      -5.486475     -4.110255      6.686267
  H      -5.950071     -2.796457      5.725955
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.688529242825
  N      -2.549688     -3.494244      2.966765
  C      -1.545695     -4.531777      2.661098
  C      -1.916537     -5.841454      3.321856
  N      -3.390925     -5.941592      3.343000
  C      -3.977036     -5.998808      1.977284
  C      -5.446993     -5.644520      2.092792
  N      -5.583603     -4.696715      3.201224
  Mo     -4.101370     -4.055843      4.359275
  N      -3.550318     -5.425436      5.896973
  C      -3.539555     -6.865459      5.599684
  C      -3.877737     -7.083402      4.144706
  H      -4.285555     -7.418645      6.190422
  H      -2.551492     -7.280023      5.860935
  H      -4.965473     -7.127729      4.016714
  H      -3.448915     -8.024112      3.762786
  H      -5.804704     -5.207218      1.145522
  H      -6.081976     -6.528573      2.284296
  H      -3.458545     -5.267294      1.350828
  H      -3.824292     -7.001082      1.547049
  H      -0.549591     -4.225554      3.018689
  H      -1.462090     -4.664420      1.569406
  H      -1.569620     -5.867201      4.360929
  H      -1.476247     -6.696758      2.782877
  C      -2.275380     -2.286651      2.403939
  C      -1.122927     -2.079866      1.592025
  C      -0.841719     -0.856855      0.999724
  C       0.404970     -0.768183      0.195302
  O       1.177351     -1.692948      0.000966
  C       0.723092      0.566287     -0.487192
  O       0.204801      0.999685     -1.467692
  F       1.767960      1.192570      0.119982
  C      -1.686293      0.265883      1.170325
  C      -2.804924      0.112816      1.950978
  C      -3.122370     -1.125731      2.573856
  C      -4.299921     -1.132411      3.341969
  O      -4.787590     -2.106987      3.992708
  C      -6.936568     -4.342755      3.469874
  C      -7.588940     -5.030343      4.496031
  C      -8.892560     -4.694611      4.864984
  C      -9.556189     -5.376295      6.000573
  O     -10.738552     -5.284947      6.277315
  C      -8.649321     -6.162775      6.975502
  O      -7.624284     -5.777100      7.456170
  F      -9.204267     -7.339891      7.334869
  C      -9.581971     -3.679244      4.170131
  C      -8.942893     -3.000713      3.146683
  C      -7.613813     -3.311782      2.790724
  C      -6.926863     -2.519136      1.744426
  O      -7.427611     -1.567492      1.168815
  C      -3.384182     -5.105246      7.218882
  C      -3.646100     -6.048784      8.249708
  C      -3.541964     -5.718571      9.596591
  C      -3.892359     -6.705420     10.655415
  O      -3.649002     -6.538921     11.836037
  C      -4.687249     -7.964615     10.248856
  O      -5.584036     -8.019740      9.461615
  F      -4.312702     -9.034673     10.982996
  C      -3.078249     -4.450025     10.007485
  C      -2.754972     -3.531058      9.034320
  C      -2.914998     -3.813748      7.657091
  C      -2.463780     -2.810105      6.747141
  O      -2.626384     -2.805488      5.508026
  H      -0.403933     -2.873229      1.405607
  H      -1.464475      1.220928      0.694562
  H      -3.485006      0.951466      2.111483
  H      -4.882818     -0.198839      3.390480
  H      -7.040037     -5.807884      5.025006
  H     -10.601971     -3.432031      4.465359
  H      -9.443078     -2.197064      2.604174
  H      -5.884751     -2.841712      1.512009
  H      -4.004788     -7.039511      7.993018
  H      -2.982549     -4.229161     11.069427
  H      -2.373466     -2.546448      9.313083
  H      -1.884960     -1.974840      7.183829
  N      -5.387395     -3.642665      5.797477
  H      -5.488381     -4.109599      6.697400
  H      -5.950658     -2.793629      5.741441
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.688901768412
  N      -2.554485     -3.490078      2.982191
  C      -1.539892     -4.523302      2.696857
  C      -1.917996     -5.837030      3.348307
  N      -3.392748     -5.936719      3.355861
  C      -3.967082     -5.991622      1.986171
  C      -5.437621     -5.632098      2.089567
  N      -5.580824     -4.686006      3.198287
  Mo     -4.103329     -4.048351      4.367261
  N      -3.549955     -5.420589      5.906621
  C      -3.571223     -6.861119      5.613055
  C      -3.889509     -7.077532      4.152679
  H      -4.341679     -7.389727      6.195784
  H      -2.599116     -7.300051      5.894011
  H      -4.975374     -7.122754      4.010781
  H      -3.456594     -8.018289      3.775716
  H      -5.784797     -5.190892      1.140098
  H      -6.077772     -6.513600      2.274435
  H      -3.441576     -5.260601      1.364887
  H      -3.813228     -6.993765      1.556270
  H      -0.551428     -4.214954      3.074300
  H      -1.435645     -4.653018      1.606780
  H      -1.582960     -5.868765      4.390765
  H      -1.472618     -6.688974      2.808312
  C      -2.283682     -2.285820      2.411903
  C      -1.123203     -2.076008      1.613367
  C      -0.853038     -0.860218      1.000321
  C       0.407784     -0.767795      0.217412
  O       1.194147     -1.686490      0.052853
  C       0.711677      0.552308     -0.498777
  O       0.157344      0.969904     -1.466841
  F       1.780833      1.182067      0.056421
  C      -1.717801      0.251506      1.136220
  C      -2.841758      0.096890      1.909411
  C      -3.145590     -1.132878      2.555400
  C      -4.319169     -1.137435      3.330069
  O      -4.786057     -2.101787      4.011055
  C      -6.936322     -4.333971      3.461415
  C      -7.599814     -5.023445      4.480679
  C      -8.904630     -4.680305      4.843494
  C      -9.582931     -5.362368      5.969879
  O     -10.765277     -5.252359      6.240773
  C      -8.697161     -6.176259      6.942139
  O      -7.666994     -5.816585      7.431445
  F      -9.277207     -7.346503      7.284727
  C      -9.582091     -3.655989      4.149799
  C      -8.933130     -2.978600      3.132770
  C      -7.605227     -3.298039      2.781938
  C      -6.910325     -2.512667      1.735645
  O      -7.397723     -1.549875      1.167036
  C      -3.372873     -5.106114      7.227984
  C      -3.619578     -6.057069      8.256041
  C      -3.502585     -5.733466      9.603657
  C      -3.835113     -6.730972     10.659130
  O      -3.573178     -6.579326     11.836784
  C      -4.641389     -7.982998     10.248926
  O      -5.558668     -8.021843      9.484974
  F      -4.249278     -9.067043     10.954365
  C      -3.043198     -4.464749     10.018213
  C      -2.734151     -3.538849      9.047072
  C      -2.905086     -3.815820      7.669871
  C      -2.459601     -2.809135      6.760561
  O      -2.624359     -2.802946      5.522228
  H      -0.387805     -2.860349      1.453635
  H      -1.505090      1.199502      0.643232
  H      -3.535296      0.928202      2.048973
  H      -4.915329     -0.211604      3.360324
  H      -7.059408     -5.806226      5.010404
  H     -10.602155     -3.402688      4.439387
  H      -9.425546     -2.170837      2.589248
  H      -5.874189     -2.850297      1.498360
  H      -3.974825     -7.048461      7.997487
  H      -2.939538     -4.249975     11.080672
  H      -2.355111     -2.553689      9.326956
  H      -1.880726     -1.973990      7.197826
  N      -5.392005     -3.642638      5.807097
  H      -5.487726     -4.101985      6.711440
  H      -5.950385     -2.790027      5.752219
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.689211579941
  N      -2.555320     -3.488144      2.999819
  C      -1.530006     -4.517403      2.736622
  C      -1.916223     -5.833279      3.381559
  N      -3.390979     -5.928876      3.374620
  C      -3.952400     -5.977254      1.999121
  C      -5.422240     -5.611054      2.088241
  N      -5.573227     -4.671134      3.200887
  Mo     -4.103442     -4.042301      4.383854
  N      -3.551835     -5.419301      5.922659
  C      -3.606143     -6.858659      5.629017
  C      -3.903050     -7.068854      4.162200
  H      -4.402441     -7.364986      6.197182
  H      -2.651860     -7.324024      5.927754
  H      -4.986634     -7.110364      4.003697
  H      -3.468395     -8.010520      3.789413
  H      -5.756697     -5.162039      1.137883
  H      -6.069003     -6.490144      2.261016
  H      -3.418380     -5.247562      1.383722
  H      -3.799866     -6.979140      1.568065
  H      -0.549724     -4.202419      3.129556
  H      -1.406016     -4.648713      1.648776
  H      -1.590107     -5.867749      4.426949
  H      -1.469135     -6.685539      2.843683
  C      -2.293333     -2.289664      2.412953
  C      -1.131521     -2.078255      1.617679
  C      -0.875014     -0.871065      0.981578
  C       0.390700     -0.775825      0.207156
  O       1.195779     -1.683805      0.075674
  C       0.688076      0.536984     -0.524768
  O       0.106433      0.955921     -1.476365
  F       1.787350      1.150490     -0.014375
  C      -1.757076      0.229748      1.092560
  C      -2.880053      0.075812      1.867524
  C      -3.168633     -1.144628      2.537790
  C      -4.332051     -1.142883      3.327426
  O      -4.784111     -2.096127      4.034661
  C      -6.928773     -4.315321      3.455949
  C      -7.602350     -5.010482      4.465048
  C      -8.909209     -4.666693      4.819119
  C      -9.603352     -5.358649      5.929408
  O     -10.784714     -5.230938      6.197808
  C      -8.738193     -6.209304      6.888783
  O      -7.710663     -5.876158      7.400458
  F      -9.336555     -7.383482      7.188572
  C      -9.576881     -3.633072      4.128876
  C      -8.918102     -2.949971      3.122048
  C      -7.589365     -3.273004      2.778440
  C      -6.886033     -2.486909      1.737623
  O      -7.364500     -1.515364      1.176246
  C      -3.362890     -5.108201      7.242360
  C      -3.597601     -6.063664      8.269051
  C      -3.472177     -5.746782      9.617234
  C      -3.795807     -6.751347     10.667949
  O      -3.531441     -6.606487     11.845863
  C      -4.599062     -8.003124     10.251173
  O      -5.526794     -8.036698      9.499722
  F      -4.188950     -9.095307     10.935383
  C      -3.014770     -4.477998     10.034343
  C      -2.715145     -3.547797      9.064319
  C      -2.894282     -3.819267      7.686766
  C      -2.452819     -2.808101      6.779734
  O      -2.619495     -2.800416      5.541511
  H      -0.384429     -2.855444      1.479301
  H      -1.557119      1.170809      0.581538
  H      -3.583244      0.901632      1.990398
  H      -4.932261     -0.219447      3.349696
  H      -7.068580     -5.799866      4.992019
  H     -10.598593     -3.379108      4.411923
  H      -9.404249     -2.137142      2.580471
  H      -5.853702     -2.832983      1.496556
  H      -3.950664     -7.055127      8.008240
  H      -2.904886     -4.266093     11.096770
  H      -2.336468     -2.562854      9.345527
  H      -1.875756     -1.971988      7.217398
  N      -5.394388     -3.641720      5.826356
  H      -5.481292     -4.096487      6.733936
  H      -5.946853     -2.784841      5.776915
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.689505288566
  N      -2.556098     -3.482096      3.013777
  C      -1.523873     -4.507440      2.764939
  C      -1.914593     -5.826686      3.401275
  N      -3.389089     -5.922119      3.388728
  C      -3.946299     -5.967491      2.011862
  C      -5.416050     -5.600455      2.096669
  N      -5.570946     -4.660872      3.209298
  Mo     -4.103567     -4.034394      4.397218
  N      -3.551739     -5.413755      5.934711
  C      -3.627746     -6.851929      5.643386
  C      -3.903833     -7.063688      4.172029
  H      -4.442299     -7.338497      6.203614
  H      -2.687227     -7.334503      5.957865
  H      -4.984821     -7.113859      3.999661
  H      -3.457846     -8.002286      3.804961
  H      -5.746953     -5.150200      1.145607
  H      -6.064384     -6.478815      2.266447
  H      -3.411395     -5.235983      1.399199
  H      -3.792934     -6.968268      1.578398
  H      -0.550091     -4.188944      3.170839
  H      -1.385933     -4.636530      1.678492
  H      -1.593480     -5.867343      4.448059
  H      -1.466737     -6.676584      2.860416
  C      -2.298884     -2.287557      2.416768
  C      -1.131957     -2.073913      1.630245
  C      -0.885721     -0.874510      0.974675
  C       0.388649     -0.777207      0.214149
  O       1.204059     -1.679555      0.109359
  C       0.677262      0.522896     -0.544611
  O       0.055532      0.944375     -1.469915
  F       1.816728      1.112144     -0.102934
  C      -1.785072      0.214795      1.057874
  C      -2.911422      0.059960      1.828285
  C      -3.187793     -1.151136      2.519576
  C      -4.346750     -1.147760      3.315239
  O      -4.780401     -2.091242      4.047597
  C      -6.926442     -4.301393      3.457225
  C      -7.610042     -4.998565      4.458636
  C      -8.918962     -4.652086      4.802628
  C      -9.631148     -5.351244      5.897221
  O     -10.811592     -5.205226      6.160436
  C      -8.791260     -6.242605      6.841877
  O      -7.760811     -5.945932      7.369022
  F      -9.418338     -7.411273      7.104831
  C      -9.576218     -3.611519      4.112816
  C      -8.907848     -2.926570      3.113947
  C      -7.578598     -3.254754      2.777697
  C      -6.868017     -2.472330      1.738690
  O      -7.335826     -1.491840      1.183854
  C      -3.352962     -5.107428      7.253687
  C      -3.581578     -6.068298      8.276909
  C      -3.447121     -5.759131      9.626114
  C      -3.762166     -6.770157     10.673125
  O      -3.496279     -6.630326     11.850373
  C      -4.557592     -8.026193     10.250597
  O      -5.489729     -8.063169      9.504944
  F      -4.131840     -9.120483     10.922396
  C      -2.988436     -4.491861     10.046597
  C      -2.695413     -3.556611      9.079363
  C      -2.881964     -3.821122      7.701472
  C      -2.444278     -2.806621      6.795948
  O      -2.614740     -2.797283      5.558245
  H      -0.373383     -2.843632      1.515026
  H      -1.595188      1.148457      0.530431
  H      -3.625745      0.878887      1.931693
  H      -4.957727     -0.231298      3.324274
  H      -7.083511     -5.792165      4.986515
  H     -10.599323     -3.355304      4.388815
  H      -9.387448     -2.109973      2.572172
  H      -5.842050     -2.831503      1.489675
  H      -3.936937     -7.057909      8.011930
  H      -2.872250     -4.284637     11.109301
  H      -2.315380     -2.572890      9.363172
  H      -1.866754     -1.970634      7.232988
  N      -5.393712     -3.635022      5.842280
  H      -5.473553     -4.078696      6.756023
  H      -5.943119     -2.776164      5.789915
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.689727962741
  N      -2.552433     -3.471257      3.034039
  C      -1.511797     -4.491858      2.802747
  C      -1.908818     -5.814140      3.430021
  N      -3.383092     -5.907958      3.406385
  C      -3.932173     -5.945062      2.026229
  C      -5.402532     -5.578460      2.105183
  N      -5.564980     -4.644018      3.221605
  Mo     -4.102654     -4.022498      4.417359
  N      -3.557760     -5.409342      5.950443
  C      -3.652520     -6.845379      5.656107
  C      -3.902963     -7.054485      4.178711
  H      -4.485982     -7.316058      6.202222
  H      -2.726542     -7.344610      5.987081
  H      -4.980261     -7.113591      3.987111
  H      -3.442978     -7.988344      3.816905
  H      -5.727778     -5.123543      1.154286
  H      -6.052602     -6.457380      2.265486
  H      -3.394175     -5.209736      1.420770
  H      -3.776618     -6.943158      1.587203
  H      -0.546850     -4.166139      3.224296
  H      -1.355926     -4.620598      1.718620
  H      -1.595704     -5.862146      4.479058
  H      -1.459322     -6.662197      2.887578
  C      -2.302576     -2.282500      2.423010
  C      -1.135253     -2.071089      1.636791
  C      -0.899584     -0.880973      0.959828
  C       0.375878     -0.789018      0.199515
  O       1.196200     -1.689258      0.116359
  C       0.652056      0.491680     -0.598111
  O      -0.016720      0.917564     -1.488483
  F       1.834570      1.050995     -0.243516
  C      -1.810132      0.200713      1.024751
  C      -2.934218      0.049455      1.799741
  C      -3.200154     -1.151678      2.511525
  C      -4.351916     -1.142924      3.317744
  O      -4.772942     -2.079083      4.067687
  C      -6.921170     -4.281577      3.459217
  C      -7.613342     -4.981500      4.453009
  C      -8.926709     -4.639128      4.782671
  C      -9.653208     -5.350071      5.860699
  O     -10.832567     -5.191204      6.121439
  C      -8.832703     -6.277430      6.786507
  O      -7.798506     -6.014627      7.323464
  F      -9.485119     -7.439260      7.019178
  C      -9.577456     -3.596080      4.090721
  C      -8.900617     -2.908046      3.099926
  C      -7.568288     -3.235473      2.773734
  C      -6.852868     -2.455044      1.736645
  O      -7.315806     -1.472385      1.181470
  C      -3.351380     -5.109835      7.269493
  C      -3.576138     -6.076986      8.288565
  C      -3.431120     -5.777038      9.638773
  C      -3.737891     -6.794754     10.682117
  O      -3.469643     -6.657705     11.858591
  C      -4.521683     -8.057536     10.256054
  O      -5.457516     -8.102308      9.515636
  F      -4.076081     -9.150729     10.915890
  C      -2.967957     -4.512947     10.064052
  C      -2.680289     -3.571906      9.100777
  C      -2.875271     -3.827315      7.722464
  C      -2.440667     -2.808887      6.820193
  O      -2.613782     -2.796026      5.582749
  H      -0.370363     -2.836911      1.538772
  H      -1.630129      1.126314      0.480683
  H      -3.654510      0.864788      1.890310
  H      -4.966512     -0.228911      3.322466
  H      -7.090663     -5.774752      4.985367
  H     -10.603861     -3.342586      4.357207
  H      -9.376626     -2.091049      2.555498
  H      -5.828753     -2.819003      1.486322
  H      -3.934837     -7.064019      8.018529
  H      -2.843450     -4.311986     11.127039
  H      -2.296313     -2.590745      9.388473
  H      -1.862302     -1.973977      7.258002
  N      -5.394248     -3.626235      5.861233
  H      -5.469460     -4.061208      6.779393
  H      -5.937932     -2.763801      5.807002
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.689865509038
  N      -2.550333     -3.465282      3.046542
  C      -1.508784     -4.485870      2.822241
  C      -1.910701     -5.809696      3.442842
  N      -3.384596     -5.900760      3.417520
  C      -3.932192     -5.934317      2.036344
  C      -5.402032     -5.568655      2.115538
  N      -5.565840     -4.635273      3.232787
  Mo     -4.105518     -4.015706      4.430332
  N      -3.560907     -5.402990      5.959611
  C      -3.669147     -6.838207      5.666455
  C      -3.903681     -7.050569      4.185794
  H      -4.513392     -7.296483      6.206767
  H      -2.752512     -7.347248      6.007709
  H      -4.977919     -7.120602      3.981777
  H      -3.430305     -7.979946      3.829915
  H      -5.728471     -5.114545      1.164646
  H      -6.051464     -6.448239      2.274991
  H      -3.393369     -5.197468      1.433560
  H      -3.776769     -6.931414      1.594888
  H      -0.546834     -4.162156      3.251318
  H      -1.345807     -4.613522      1.739255
  H      -1.599003     -5.865729      4.491963
  H      -1.463216     -6.656320      2.896465
  C      -2.302594     -2.279155      2.429138
  C      -1.129992     -2.063451      1.651681
  C      -0.902366     -0.880174      0.959792
  C       0.380158     -0.788097      0.210488
  O       1.213556     -1.678656      0.161910
  C       0.643791      0.472701     -0.624250
  O      -0.061220      0.901842     -1.485214
  F       1.857850      1.004879     -0.348008
  C      -1.825954      0.191935      1.004296
  C      -2.951262      0.039896      1.777067
  C      -3.208983     -1.154437      2.503029
  C      -4.358854     -1.144373      3.310698
  O      -4.770110     -2.073997      4.073886
  C      -6.922240     -4.269306      3.462818
  C      -7.622422     -4.970938      4.449288
  C      -8.939344     -4.630617      4.766947
  C      -9.681622     -5.348643      5.830207
  O     -10.859344     -5.175045      6.088928
  C      -8.884798     -6.312272      6.737507
  O      -7.850342     -6.084243      7.290240
  F      -9.558199     -7.469098      6.931779
  C      -9.583471     -3.585448      4.072605
  C      -8.897938     -2.894162      3.089922
  C      -7.563170     -3.221598      2.773415
  C      -6.841360     -2.439980      1.741922
  O      -7.297662     -1.452248      1.190397
  C      -3.346089     -5.107721      7.278142
  C      -3.570243     -6.077788      8.295046
  C      -3.412343     -5.784521      9.645387
  C      -3.712081     -6.804104     10.688909
  O      -3.450102     -6.661240     11.865919
  C      -4.476434     -8.078365     10.264164
  O      -5.412754     -8.139778      9.525575
  F      -4.012017     -9.163648     10.923450
  C      -2.940647     -4.523962     10.071311
  C      -2.656014     -3.580242      9.109772
  C      -2.861118     -3.829072      7.732029
  C      -2.430404     -2.807542      6.831177
  O      -2.609998     -2.789862      5.594922
  H      -0.354122     -2.820110      1.574014
  H      -1.653523      1.111711      0.448790
  H      -3.678232      0.850513      1.855230
  H      -4.979534     -0.234581      3.307133
  H      -7.103773     -5.764744      4.984284
  H     -10.612424     -3.333737      4.330701
  H      -9.369266     -2.075501      2.544063
  H      -5.819503     -2.809030      1.489566
  H      -3.937469     -7.061189      8.022702
  H      -2.806629     -4.326981     11.133834
  H      -2.265469     -2.602114      9.398863
  H      -1.851122     -1.973539      7.269575
  N      -5.394290     -3.613813      5.874466
  H      -5.464583     -4.043069      6.795833
  H      -5.948117     -2.758238      5.812013
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.689950213164
  N      -2.545260     -3.452865      3.071126
  C      -1.494889     -4.467863      2.863826
  C      -1.903083     -5.795195      3.474703
  N      -3.377097     -5.884316      3.435406
  C      -3.913747     -5.907911      2.049439
  C      -5.384464     -5.541816      2.121030
  N      -5.557663     -4.617641      3.245289
  Mo     -4.105192     -4.003998      4.452660
  N      -3.570320     -5.401138      5.974997
  C      -3.694420     -6.834130      5.675746
  C      -3.901452     -7.041584      4.189169
  H      -4.556503     -7.279878      6.198426
  H      -2.792481     -7.357290      6.034050
  H      -4.970625     -7.121036      3.963843
  H      -3.412663     -7.964922      3.838746
  H      -5.703255     -5.080159      1.171147
  H      -6.036072     -6.422140      2.267071
  H      -3.368844     -5.167999      1.456226
  H      -3.756045     -6.902412      1.602988
  H      -0.542742     -4.136887      3.309706
  H      -1.312485     -4.595399      1.784009
  H      -1.601143     -5.860539      4.526104
  H      -1.452496     -6.639125      2.926599
  C      -2.306146     -2.272141      2.441312
  C      -1.136557     -2.059509      1.658629
  C      -0.919877     -0.885694      0.946754
  C       0.359734     -0.801732      0.190054
  O       1.205733     -1.681315      0.175270
  C       0.599565      0.426638     -0.700772
  O      -0.145963      0.846928     -1.531830
  F       1.838282      0.938721     -0.514844
  C      -1.849784      0.181715      0.981888
  C      -2.967755      0.035481      1.766478
  C      -3.216631     -1.150394      2.509051
  C      -4.358231     -1.133025      3.329135
  O      -4.762583     -2.058997      4.100602
  C      -6.916679     -4.250961      3.461791
  C      -7.627426     -4.954350      4.439430
  C      -8.951036     -4.620429      4.736988
  C      -9.706536     -5.345971      5.786060
  O     -10.885773     -5.168578      6.035341
  C      -8.924368     -6.325235      6.687518
  O      -7.889015     -6.115247      7.245953
  F      -9.612250     -7.475478      6.870453
  C      -9.589402     -3.577841      4.033892
  C      -8.892456     -2.884393      3.061160
  C      -7.552157     -3.206745      2.762405
  C      -6.821155     -2.424322      1.738848
  O      -7.274759     -1.440684      1.177829
  C      -3.349623     -5.114445      7.294371
  C      -3.569068     -6.090999      8.307278
  C      -3.395260     -5.806669      9.657703
  C      -3.683062     -6.832667     10.699393
  O      -3.410508     -6.692250     11.874873
  C      -4.442899     -8.109620     10.277922
  O      -5.392168     -8.173165      9.556459
  F      -3.955235     -9.195414     10.918062
  C      -2.916145     -4.550566     10.087932
  C      -2.639173     -3.600573      9.130455
  C      -2.857170     -3.839922      7.753150
  C      -2.430925     -2.814553      6.855759
  O      -2.614401     -2.791212      5.620186
  H      -0.355836     -2.812325      1.591943
  H      -1.686013      1.094126      0.412403
  H      -3.696209      0.845145      1.840881
  H      -4.976114     -0.221365      3.329749
  H      -7.112719     -5.744683      4.983002
  H     -10.623247     -3.331068      4.276687
  H      -9.359354     -2.068111      2.507975
  H      -5.792968     -2.787040      1.503091
  H      -3.941387     -7.071610      8.031895
  H      -2.770016     -4.361616     11.150253
  H      -2.243291     -2.625579      9.422700
  H      -1.849838     -1.982676      7.295864
  N      -5.397813     -3.608465      5.892504
  H      -5.464780     -4.037299      6.814179
  H      -5.937594     -2.743526      5.838243
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690005317750
  N      -2.546121     -3.452756      3.073601
  C      -1.497524     -4.468779      2.864113
  C      -1.906225     -5.796269      3.474367
  N      -3.380357     -5.884974      3.436540
  C      -3.917058     -5.909565      2.050251
  C      -5.387284     -5.542741      2.121718
  N      -5.559862     -4.619064      3.246220
  Mo     -4.108554     -4.005236      4.454468
  N      -3.571276     -5.400659      5.975860
  C      -3.696999     -6.834015      5.677440
  C      -3.903865     -7.042424      4.190865
  H      -4.559532     -7.278800      6.200300
  H      -2.795629     -7.357430      6.036635
  H      -4.972853     -7.122899      3.965314
  H      -3.413964     -7.965381      3.841015
  H      -5.706521     -5.081325      1.171889
  H      -6.038789     -6.423078      2.268368
  H      -3.370894     -5.171006      1.456552
  H      -3.760238     -6.904916      1.605431
  H      -0.544110     -4.141300      3.309690
  H      -1.316165     -4.595399      1.784030
  H      -1.603016     -5.863319      4.525291
  H      -1.456344     -6.639817      2.925062
  C      -2.305441     -2.271447      2.446610
  C      -1.135037     -2.057558      1.665246
  C      -0.917657     -0.883276      0.954654
  C       0.363172     -0.798530      0.199829
  O       1.218704     -1.668773      0.201888
  C       0.592816      0.420019     -0.707395
  O      -0.157649      0.828170     -1.540102
  F       1.829510      0.941002     -0.531872
  C      -1.847033      0.184673      0.990193
  C      -2.964519      0.038413      1.775163
  C      -3.214519     -1.148796      2.515727
  C      -4.357366     -1.131949      3.333801
  O      -4.765054     -2.058855      4.102061
  C      -6.919155     -4.250924      3.460041
  C      -7.632665     -4.952258      4.436720
  C      -8.957056     -4.617242      4.730434
  C      -9.716980     -5.340820      5.777442
  O     -10.895794     -5.159076      6.025910
  C      -8.940922     -6.325442      6.677900
  O      -7.907286     -6.119496      7.241421
  F      -9.630524     -7.475300      6.853947
  C      -9.592854     -3.574886      4.024591
  C      -8.892856     -2.883479      3.052327
  C      -7.552466     -3.207678      2.757005
  C      -6.818844     -2.428776      1.732620
  O      -7.270522     -1.446416      1.167770
  C      -3.348706     -5.114044      7.295054
  C      -3.567149     -6.089820      8.308749
  C      -3.387160     -5.805781      9.658455
  C      -3.669554     -6.831869     10.701521
  O      -3.396890     -6.688636     11.877345
  C      -4.423663     -8.112280     10.283368
  O      -5.378333     -8.179483      9.569318
  F      -3.924275     -9.196767     10.917094
  C      -2.905773     -4.550102     10.087083
  C      -2.631347     -3.600264      9.128682
  C      -2.853527     -3.839922      7.752076
  C      -2.428752     -2.814153      6.854225
  O      -2.615032     -2.788717      5.619263
  H      -0.352764     -2.808935      1.598857
  H      -1.682264      1.097759      0.421932
  H      -3.692018      0.848736      1.851590
  H      -4.974073     -0.219415      3.334624
  H      -7.119517     -5.742110      4.982486
  H     -10.627347     -3.327523      4.263905
  H      -9.357711     -2.068200      2.495917
  H      -5.790603     -2.793279      1.500248
  H      -3.942931     -7.069732      8.035323
  H      -2.755665     -4.361658     11.148946
  H      -2.233902     -2.625521      9.419586
  H      -1.846401     -1.983273      7.294752
  N      -5.399832     -3.607315      5.894154
  H      -5.462814     -4.036771      6.815898
  H      -5.949801     -2.749019      5.837213
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690077969482
  N      -2.550339     -3.455761      3.074972
  C      -1.503586     -4.472141      2.860812
  C      -1.909848     -5.799926      3.472501
  N      -3.384251     -5.890667      3.437658
  C      -3.921693     -5.920288      2.051324
  C      -5.391710     -5.552410      2.122481
  N      -5.563262     -4.628276      3.247052
  Mo     -4.114407     -4.010894      4.454700
  N      -3.571809     -5.401537      5.975668
  C      -3.696221     -6.836330      5.680544
  C      -3.903987     -7.048194      4.194745
  H      -4.557347     -7.280916      6.205933
  H      -2.793490     -7.356216      6.041221
  H      -4.973060     -7.131643      3.970778
  H      -3.411863     -7.970259      3.845852
  H      -5.711671     -5.091400      1.172876
  H      -6.042881     -6.432462      2.271716
  H      -3.374387     -5.184739      1.454894
  H      -3.765699     -6.917896      1.611543
  H      -0.547567     -4.148380      3.303401
  H      -1.325959     -4.598248      1.780098
  H      -1.604506     -5.867188      4.522754
  H      -1.459655     -6.642583      2.922125
  C      -2.307098     -2.271374      2.455502
  C      -1.135291     -2.054634      1.676600
  C      -0.915464     -0.877483      0.972145
  C       0.367295     -0.788110      0.221056
  O       1.243470     -1.636332      0.255445
  C       0.570347      0.408132     -0.721872
  O      -0.185892      0.775889     -1.567762
  F       1.793763      0.964136     -0.556198
  C      -1.842375      0.192158      1.010961
  C      -2.959471      0.044789      1.795873
  C      -3.212782     -1.146533      2.529374
  C      -4.358688     -1.131878      3.343224
  O      -4.772807     -2.062031      4.103323
  C      -6.922733     -4.255383      3.455100
  C      -7.644725     -4.953586      4.427055
  C      -8.969590     -4.612163      4.713513
  C      -9.740204     -5.330154      5.756088
  O     -10.920751     -5.145462      5.993989
  C      -8.973783     -6.312959      6.667170
  O      -7.945845     -6.102957      7.240182
  F      -9.663191     -7.462282      6.842131
  C      -9.596558     -3.567075      4.003689
  C      -8.886987     -2.878187      3.036310
  C      -7.546639     -3.207827      2.749650
  C      -6.800820     -2.429501      1.733543
  O      -7.245420     -1.447073      1.163269
  C      -3.347643     -5.113631      7.294765
  C      -3.563097     -6.087820      8.309938
  C      -3.373114     -5.802795      9.658263
  C      -3.642710     -6.830116     10.703400
  O      -3.362952     -6.685119     11.878860
  C      -4.393189     -8.113103     10.292097
  O      -5.364244     -8.179900      9.600365
  F      -3.871093     -9.199572     10.904494
  C      -2.890006     -4.546831     10.083589
  C      -2.621344     -3.597292      9.123227
  C      -2.850023     -3.839084      7.747944
  C      -2.428062     -2.814362      6.847556
  O      -2.619933     -2.787923      5.613655
  H      -0.351502     -2.804217      1.607365
  H      -1.674141      1.107922      0.447650
  H      -3.684828      0.856367      1.878255
  H      -4.973050     -0.217692      3.346253
  H      -7.138451     -5.746285      4.974930
  H     -10.631394     -3.314942      4.236038
  H      -9.343734     -2.060243      2.477099
  H      -5.769900     -2.794464      1.514887
  H      -3.943019     -7.067495      8.040876
  H      -2.733531     -4.359330     11.144680
  H      -2.223308     -2.622019      9.411160
  H      -1.842426     -1.984848      7.286387
  N      -5.404948     -3.611473      5.893720
  H      -5.466527     -4.049670      6.811557
  H      -5.959376     -2.755777      5.842599
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690107335087
  N      -2.553335     -3.456723      3.075416
  C      -1.506408     -4.472546      2.859651
  C      -1.910403     -5.800348      3.472614
  N      -3.384703     -5.893031      3.438208
  C      -3.922377     -5.924161      2.052222
  C      -5.392778     -5.557449      2.123149
  N      -5.565110     -4.633101      3.247415
  Mo     -4.116857     -4.013166      4.455650
  N      -3.572233     -5.403154      5.976132
  C      -3.695345     -6.838165      5.681497
  C      -3.903176     -7.050544      4.195881
  H      -4.556123     -7.282935      6.207358
  H      -2.792226     -7.357156      6.042624
  H      -4.972311     -7.134816      3.972347
  H      -3.410546     -7.972347      3.846904
  H      -5.712783     -5.096394      1.173611
  H      -6.043223     -6.437988      2.272754
  H      -3.375939     -5.188618      1.454922
  H      -3.765486     -6.922028      1.613333
  H      -0.549688     -4.148036      3.300277
  H      -1.330205     -4.598847      1.778655
  H      -1.604647     -5.865996      4.522877
  H      -1.459326     -6.642830      2.922673
  C      -2.308449     -2.270889      2.459529
  C      -1.136504     -2.054241      1.680490
  C      -0.913929     -0.874725      0.981324
  C       0.368301     -0.782908      0.230018
  O       1.251597     -1.623135      0.272816
  C       0.558420      0.404561     -0.726569
  O      -0.202924      0.754845     -1.575151
  F       1.776645      0.974765     -0.568629
  C      -1.837812      0.197349      1.024833
  C      -2.955025      0.050048      1.809456
  C      -3.211425     -1.143989      2.537717
  C      -4.358454     -1.130540      3.349977
  O      -4.776907     -2.062924      4.105133
  C      -6.924382     -4.257853      3.452460
  C      -7.650293     -4.952069      4.424219
  C      -8.975095     -4.606576      4.706372
  C      -9.751823     -5.320448      5.747027
  O     -10.933659     -5.134726      5.977603
  C      -8.990530     -6.299447      6.666489
  O      -7.964143     -6.086869      7.241223
  F      -9.682645     -7.446192      6.846870
  C      -9.597607     -3.561162      3.993141
  C      -8.884416     -2.876704      3.025124
  C      -7.544794     -3.211212      2.742073
  C      -6.795913     -2.440756      1.721910
  O      -7.237620     -1.460458      1.145677
  C      -3.347330     -5.114698      7.295362
  C      -3.559544     -6.088683      8.311174
  C      -3.365349     -5.803629      9.659110
  C      -3.628256     -6.831815     10.704740
  O      -3.342524     -6.687433     11.879333
  C      -4.377673     -8.116016     10.296715
  O      -5.357827     -8.182499      9.618187
  F      -3.841874     -9.204241     10.894567
  C      -2.883034     -4.546911     10.083079
  C      -2.618161     -3.597086      9.121991
  C      -2.849674     -3.839719      7.747336
  C      -2.429305     -2.815207      6.845998
  O      -2.624095     -2.789195      5.612647
  H      -0.354948     -2.805809      1.606823
  H      -1.666724      1.115252      0.465586
  H      -3.678477      0.862983      1.895453
  H      -4.970709     -0.214897      3.355405
  H      -7.147585     -5.745354      4.974768
  H     -10.632404     -3.305779      4.222174
  H      -9.337970     -2.059625      2.462005
  H      -5.766038     -2.810283      1.506130
  H      -3.940030     -7.068645      8.043520
  H      -2.723832     -4.359727     11.143869
  H      -2.220806     -2.621146      9.408723
  H      -1.841931     -1.986039      7.283095
  N      -5.407784     -3.614173      5.894589
  H      -5.466341     -4.051149      6.813154
  H      -5.964146     -2.759791      5.843788
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690142394440
  N      -2.558656     -3.459780      3.075881
  C      -1.510469     -4.474449      2.859955
  C      -1.911219     -5.801692      3.476025
  N      -3.385085     -5.897746      3.440986
  C      -3.922232     -5.931528      2.055370
  C      -5.393213     -5.566748      2.124850
  N      -5.566902     -4.641061      3.247574
  Mo     -4.120102     -4.017129      4.457300
  N      -3.571624     -5.405169      5.978266
  C      -3.694140     -6.840397      5.685521
  C      -3.902721     -7.054343      4.200300
  H      -4.554416     -7.284373      6.212831
  H      -2.790698     -7.358830      6.046805
  H      -4.972095     -7.138703      3.977778
  H      -3.410711     -7.976672      3.851712
  H      -5.712544     -5.106216      1.174858
  H      -6.043011     -6.447649      2.274894
  H      -3.377475     -5.195586      1.456933
  H      -3.763324     -6.929535      1.617471
  H      -0.553478     -4.147277      3.298225
  H      -1.335644     -4.601829      1.778748
  H      -1.606140     -5.862742      4.526749
  H      -1.457853     -6.644586      2.928601
  C      -2.312559     -2.272341      2.463524
  C      -1.140868     -2.055678      1.683873
  C      -0.916219     -0.873519      0.990285
  C       0.365120     -0.777676      0.238440
  O       1.254693     -1.610752      0.286592
  C       0.541547      0.401902     -0.730549
  O      -0.227033      0.734259     -1.579617
  F       1.755590      0.984153     -0.584219
  C      -1.837410      0.200540      1.038812
  C      -2.955247      0.052465      1.822499
  C      -3.214007     -1.144200      2.545450
  C      -4.362705     -1.132720      3.355626
  O      -4.784727     -2.067038      4.106575
  C      -6.924807     -4.259766      3.448071
  C      -7.658336     -4.951229      4.416129
  C      -8.982363     -4.598757      4.692749
  C      -9.768752     -5.310991      5.727260
  O     -10.952496     -5.124245      5.946824
  C      -9.015402     -6.288037      6.655537
  O      -7.992936     -6.073463      7.236134
  F      -9.710883     -7.432833      6.835647
  C      -9.595960     -3.548755      3.978808
  C      -8.875384     -2.866544      3.014645
  C      -7.536779     -3.208592      2.736517
  C      -6.779910     -2.441995      1.718894
  O      -7.214281     -1.458792      1.142100
  C      -3.344520     -5.115153      7.296932
  C      -3.550928     -6.089054      8.313899
  C      -3.352832     -5.803237      9.661267
  C      -3.607882     -6.832784     10.706968
  O      -3.318702     -6.687991     11.881005
  C      -4.353909     -8.119438     10.300895
  O      -5.343786     -8.186908      9.636943
  F      -3.802338     -9.208806     10.882673
  C      -2.873146     -4.544813     10.083240
  C      -2.613452     -3.594937      9.120839
  C      -2.848115     -3.839067      7.747019
  C      -2.430725     -2.815016      6.843661
  O      -2.629940     -2.790777      5.610911
  H      -0.362222     -2.809725      1.604863
  H      -1.663944      1.120699      0.483916
  H      -3.677722      0.865967      1.911396
  H      -4.974013     -0.216437      3.362447
  H      -7.162791     -5.748620      4.967397
  H     -10.630094     -3.287465      4.204219
  H      -9.322107     -2.045882      2.451281
  H      -5.751657     -2.817650      1.505861
  H      -3.929885     -7.070185      8.047910
  H      -2.711256     -4.357207     11.143571
  H      -2.217715     -2.617780      9.405741
  H      -1.841881     -1.985171      7.277279
  N      -5.411726     -3.620354      5.896801
  H      -5.467145     -4.055216      6.816564
  H      -5.968684     -2.766299      5.846878
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690178518134
  N      -2.565492     -3.463922      3.075335
  C      -1.516934     -4.478246      2.857538
  C      -1.913843     -5.804148      3.478094
  N      -3.387214     -5.903620      3.444193
  C      -3.925341     -5.940672      2.059597
  C      -5.396632     -5.578475      2.128999
  N      -5.570431     -4.649103      3.248339
  Mo     -4.124213     -4.021407      4.459361
  N      -3.570228     -5.406760      5.981226
  C      -3.691571     -6.842274      5.690953
  C      -3.903322     -7.058694      4.206631
  H      -4.549772     -7.286225      6.221598
  H      -2.786541     -7.359545      6.050017
  H      -4.973257     -7.142983      3.986748
  H      -3.412711     -7.981963      3.858411
  H      -5.716750     -5.120453      1.178020
  H      -6.045532     -6.459596      2.281649
  H      -3.383858     -5.203946      1.459135
  H      -3.764301     -6.938661      1.622271
  H      -0.558914     -4.148237      3.291359
  H      -1.345926     -4.607258      1.775818
  H      -1.608110     -5.858832      4.528981
  H      -1.458741     -6.648181      2.933855
  C      -2.317874     -2.274439      2.466785
  C      -1.146482     -2.057284      1.686617
  C      -0.919410     -0.871809      0.999797
  C       0.361414     -0.772566      0.247560
  O       1.252350     -1.604175      0.294583
  C       0.533087      0.406667     -0.723119
  O      -0.240394      0.733324     -1.569940
  F       1.746907      0.990366     -0.584210
  C      -1.837740      0.204281      1.054920
  C      -2.956748      0.054433      1.836863
  C      -3.218023     -1.145340      2.553293
  C      -4.369091     -1.136611      3.360332
  O      -4.794664     -2.073169      4.106596
  C      -6.926781     -4.260799      3.443276
  C      -7.668444     -4.948127      4.408426
  C      -8.992005     -4.588698      4.677800
  C      -9.789141     -5.299074      5.705707
  O     -10.974457     -5.109632      5.913901
  C      -9.045968     -6.277468      6.640773
  O      -8.026513     -6.065557      7.227107
  F      -9.748252     -7.418856      6.818110
  C      -9.596194     -3.535256      3.961331
  C      -8.867949     -2.856724      3.000390
  C      -7.530197     -3.206911      2.728105
  C      -6.766451     -2.447345      1.710056
  O      -7.192737     -1.460937      1.132664
  C      -3.338141     -5.114762      7.298666
  C      -3.537561     -6.088524      8.317379
  C      -3.335437     -5.801670      9.664087
  C      -3.584852     -6.831287     10.710560
  O      -3.295954     -6.683894     11.884395
  C      -4.323687     -8.122681     10.306242
  O      -5.319311     -8.195638      9.651630
  F      -3.757924     -9.209990     10.878385
  C      -2.857370     -4.541573     10.083211
  C      -2.603050     -3.592199      9.119011
  C      -2.842401     -3.837567      7.746273
  C      -2.429854     -2.814029      6.840206
  O      -2.635489     -2.792498      5.608267
  H      -0.371603     -2.814410      1.601742
  H      -1.662019      1.127426      0.505804
  H      -3.678305      0.868454      1.928732
  H      -4.980264     -0.220263      3.367995
  H      -7.180191     -5.748315      4.962277
  H     -10.629938     -3.268260      4.182102
  H      -9.308099     -2.033784      2.435202
  H      -5.741614     -2.832019      1.496341
  H      -3.914293     -7.071017      8.052997
  H      -2.692224     -4.352700     11.142849
  H      -2.207984     -2.614036      9.401592
  H      -1.839449     -1.982719      7.268554
  N      -5.414995     -3.626852      5.900873
  H      -5.466365     -4.057357      6.822927
  H      -5.969218     -2.770879      5.852471
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690218670042
  N      -2.573865     -3.468736      3.077037
  C      -1.525007     -4.483061      2.857555
  C      -1.918100     -5.806997      3.484077
  N      -3.391025     -5.910078      3.450282
  C      -3.928786     -5.950905      2.066163
  C      -5.400369     -5.591019      2.134222
  N      -5.574435     -4.656670      3.248787
  Mo     -4.130192     -4.026421      4.463446
  N      -3.569405     -5.408646      5.987042
  C      -3.690415     -6.844448      5.699240
  C      -3.906509     -7.063164      4.215907
  H      -4.546410     -7.288732      6.233185
  H      -2.783706     -7.360973      6.055220
  H      -4.977113     -7.146125      3.998771
  H      -3.418468     -7.988014      3.868185
  H      -5.720571     -5.137008      1.181249
  H      -6.048906     -6.471984      2.289764
  H      -3.389790     -5.213614      1.464199
  H      -3.765030     -6.948931      1.629804
  H      -0.565860     -4.150000      3.286500
  H      -1.358163     -4.614450      1.775387
  H      -1.612500     -5.853907      4.535360
  H      -1.460326     -6.652685      2.944647
  C      -2.325501     -2.277637      2.472039
  C      -1.155597     -2.060171      1.689576
  C      -0.926863     -0.871680      1.008810
  C       0.352476     -0.771280      0.253759
  O       1.241613     -1.605044      0.295728
  C       0.523296      0.409873     -0.715238
  O      -0.255158      0.737438     -1.557300
  F       1.738105      0.991242     -0.582369
  C      -1.841866      0.206732      1.072025
  C      -2.960902      0.055160      1.853860
  C      -3.224305     -1.147695      2.563941
  C      -4.378160     -1.141368      3.367581
  O      -4.808235     -2.080199      4.108162
  C      -6.929085     -4.259396      3.435706
  C      -7.681924     -4.942520      4.395546
  C      -9.005608     -4.575671      4.654301
  C      -9.816374     -5.285352      5.672480
  O     -11.003322     -5.091968      5.867165
  C      -9.086958     -6.268051      6.613447
  O      -8.071041     -6.062829      7.207917
  F      -9.798210     -7.405145      6.784113
  C      -9.597661     -3.517901      3.934571
  C      -8.858281     -2.842430      2.980115
  C      -7.520850     -3.201272      2.717046
  C      -6.746474     -2.446428      1.703516
  O      -7.161957     -1.455151      1.126535
  C      -3.329363     -5.114671      7.302256
  C      -3.518025     -6.088674      8.323529
  C      -3.309584     -5.800109      9.668854
  C      -3.550593     -6.829858     10.717000
  O      -3.263907     -6.677443     11.890628
  C      -4.277858     -8.128570     10.315591
  O      -5.278070     -8.211416      9.669268
  F      -3.695029     -9.210670     10.880395
  C      -2.834373     -4.537673     10.084439
  C      -2.588595     -3.588669      9.117892
  C      -2.834905     -3.835721      7.746728
  C      -2.429323     -2.812792      6.837333
  O      -2.641906     -2.794593      5.606393
  H      -0.384870     -2.820649      1.597923
  H      -1.664637      1.132806      0.528468
  H      -3.681098      0.869952      1.949618
  H      -4.988674     -0.224570      3.376054
  H      -7.202722     -5.745615      4.952972
  H     -10.631466     -3.245021      4.148011
  H      -9.289508     -2.015951      2.413273
  H      -5.724107     -2.839269      1.492358
  H      -3.890825     -7.073322      8.061572
  H      -2.664307     -4.346960     11.142966
  H      -2.194578     -2.609114      9.397241
  H      -1.837812     -1.979386      7.259866
  N      -5.419119     -3.635399      5.907305
  H      -5.463384     -4.057746      6.833512
  H      -5.976558     -2.781534      5.856113
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690261654024
  N      -2.582754     -3.474797      3.077493
  C      -1.536253     -4.490693      2.851983
  C      -1.925669     -5.812026      3.485475
  N      -3.398513     -5.917394      3.455417
  C      -3.937857     -5.963523      2.072113
  C      -5.409045     -5.605030      2.140543
  N      -5.580775     -4.663247      3.248759
  Mo     -4.138071     -4.031596      4.466418
  N      -3.568170     -5.409062      5.992413
  C      -3.686467     -6.845771      5.707781
  C      -3.912027     -7.067753      4.226469
  H      -4.536624     -7.293029      6.248509
  H      -2.774971     -7.358542      6.056835
  H      -4.984008     -7.148751      4.015528
  H      -3.427971     -7.994653      3.878590
  H      -5.731509     -5.157638      1.185136
  H      -6.057092     -6.485262      2.302644
  H      -3.401321     -5.226841      1.467276
  H      -3.772609     -6.962354      1.638129
  H      -0.574042     -4.157333      3.273511
  H      -1.377326     -4.624314      1.768871
  H      -1.617291     -5.851473      4.536237
  H      -1.467136     -6.659856      2.950077
  C      -2.332711     -2.281520      2.477468
  C      -1.164449     -2.063371      1.692705
  C      -0.932654     -0.870967      1.019950
  C       0.345159     -0.771656      0.261498
  O       1.226487     -1.614303      0.289455
  C       0.525650      0.421401     -0.690981
  O      -0.250656      0.764756     -1.529002
  F       1.743722      0.992406     -0.550624
  C      -1.843056      0.210473      1.093327
  C      -2.962079      0.056733      1.874934
  C      -3.228854     -1.150127      2.576754
  C      -4.386676     -1.146542      3.375063
  O      -4.823368     -2.089056      4.106682
  C      -6.934333     -4.258145      3.427538
  C      -7.696747     -4.935542      4.384040
  C      -9.021033     -4.562663      4.631993
  C      -9.844276     -5.269196      5.642838
  O     -11.031420     -5.068068      5.828011
  C      -9.129637     -6.260112      6.586085
  O      -8.116407     -6.066050      7.188783
  F      -9.852026     -7.391726      6.748077
  C      -9.602888     -3.503640      3.906077
  C      -8.853805     -2.833332      2.955620
  C      -7.516427     -3.199438      2.702150
  C      -6.733604     -2.452237      1.689729
  O      -7.139644     -1.458361      1.110337
  C      -3.318555     -5.112649      7.304746
  C      -3.496466     -6.086359      8.328887
  C      -3.280764     -5.795626      9.672418
  C      -3.514251     -6.824014     10.723586
  O      -3.233416     -6.664043     11.897450
  C      -4.225502     -8.132275     10.325871
  O      -5.224981     -8.229931      9.680222
  F      -3.629689     -9.205070     10.894526
  C      -2.806814     -4.531047     10.083518
  C      -2.569682     -3.582914      9.114194
  C      -2.824383     -3.831831      7.744782
  C      -2.427480     -2.809872      6.831266
  O      -2.648405     -2.795399      5.601441
  H      -0.398285     -2.827337      1.593006
  H      -1.663760      1.140096      0.556533
  H      -3.679815      0.873049      1.975893
  H      -4.995968     -0.228969      3.384838
  H      -7.224818     -5.739091      4.946789
  H     -10.637272     -3.226600      4.111287
  H      -9.277807     -2.006387      2.384081
  H      -5.713749     -2.853066      1.481205
  H      -3.866176     -7.072927      8.069979
  H      -2.630820     -4.337914     11.140616
  H      -2.175741     -2.602231      9.389715
  H      -1.835677     -1.973453      7.247241
  N      -5.423545     -3.642943      5.913164
  H      -5.461783     -4.059583      6.842297
  H      -5.980148     -2.788339      5.862350
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690306520931
  N      -2.590138     -3.480126      3.078479
  C      -1.546294     -4.497637      2.846869
  C      -1.932483     -5.816530      3.487215
  N      -3.405622     -5.923440      3.460517
  C      -3.946042     -5.974987      2.077575
  C      -5.417065     -5.616945      2.146287
  N      -5.586414     -4.667723      3.248295
  Mo     -4.145611     -4.036440      4.468739
  N      -3.567636     -5.410121      5.998113
  C      -3.681430     -6.847800      5.715117
  C      -3.917220     -7.071592      4.235920
  H      -4.525114     -7.300060      6.261791
  H      -2.764422     -7.355667      6.056836
  H      -4.990590     -7.150277      4.031082
  H      -3.437186     -8.000294      3.887261
  H      -5.741630     -5.176890      1.188145
  H      -6.064807     -6.496257      2.315245
  H      -3.410363     -5.239759      1.470323
  H      -3.779620     -6.975028      1.646959
  H      -0.580728     -4.164748      3.260898
  H      -1.395150     -4.633768      1.762981
  H      -1.621520     -5.850426      4.537385
  H      -1.473433     -6.666208      2.955205
  C      -2.339937     -2.285454      2.482029
  C      -1.174198     -2.066852      1.693527
  C      -0.940123     -0.871645      1.026551
  C       0.334958     -0.776674      0.262237
  O       1.203704     -1.632828      0.269063
  C       0.531801      0.432719     -0.665404
  O      -0.236417      0.800876     -1.500582
  F       1.752883      0.991295     -0.505572
  C      -1.845854      0.212881      1.109865
  C      -2.963464      0.057672      1.893115
  C      -3.233192     -1.152475      2.588383
  C      -4.394151     -1.150180      3.382584
  O      -4.837548     -2.096011      4.105289
  C      -6.939413     -4.255990      3.419765
  C      -7.710377     -4.927581      4.373419
  C      -9.035542     -4.549763      4.611041
  C      -9.869670     -5.252019      5.616077
  O     -11.056526     -5.042489      5.793796
  C      -9.169470     -6.251367      6.560757
  O      -8.156467     -6.071217      7.168339
  F      -9.904959     -7.375294      6.717799
  C      -9.608555     -3.490569      3.878250
  C      -8.850237     -2.825513      2.931513
  C      -7.512688     -3.197276      2.687848
  C      -6.720804     -2.455577      1.678887
  O      -7.118909     -1.461287      1.094572
  C      -3.309825     -5.111727      7.307748
  C      -3.475635     -6.085787      8.334434
  C      -3.253544     -5.792251      9.675888
  C      -3.476173     -6.820067     10.730481
  O      -3.197992     -6.653272     11.903624
  C      -4.171646     -8.137912     10.337518
  O      -5.167202     -8.251135      9.688234
  F      -3.566058     -9.200030     10.915399
  C      -2.784474     -4.524571     10.083553
  C      -2.557896     -3.576344      9.112054
  C      -2.819025     -3.828012      7.744154
  C      -2.429973     -2.807330      6.827030
  O      -2.654371     -2.797653      5.597773
  H      -0.411746     -2.833494      1.586239
  H      -1.665308      1.145052      0.577912
  H      -3.678204      0.875888      1.999611
  H      -5.000870     -0.230906      3.394535
  H      -7.244458     -5.730516      4.941731
  H     -10.643648     -3.210266      4.075130
  H      -9.267365     -1.998616      2.354872
  H      -5.700766     -2.860139      1.478488
  H      -3.840506     -7.074785      8.078599
  H      -2.603581     -4.328921     11.139310
  H      -2.166800     -2.593606      9.384217
  H      -1.839663     -1.967612      7.238595
  N      -5.427270     -3.649941      5.917449
  H      -5.458769     -4.058775      6.850330
  H      -5.990539     -2.799883      5.861319
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690342744521
  N      -2.595705     -3.484274      3.081723
  C      -1.554514     -4.502789      2.844711
  C      -1.938999     -5.820213      3.489264
  N      -3.412600     -5.927308      3.466265
  C      -3.953609     -5.984023      2.083094
  C      -5.424047     -5.625287      2.151373
  N      -5.591304     -4.670475      3.248846
  Mo     -4.153509     -4.039714      4.472155
  N      -3.567510     -5.410037      6.004152
  C      -3.677779     -6.848697      5.722616
  C      -3.922208     -7.073998      4.245258
  H      -4.515847     -7.304658      6.274824
  H      -2.756151     -7.352023      6.058476
  H      -4.996670     -7.151390      4.045722
  H      -3.444800     -8.003798      3.895895
  H      -5.750271     -5.191015      1.191229
  H      -6.071514     -6.503692      2.326287
  H      -3.417114     -5.251344      1.473547
  H      -3.787208     -6.985914      1.657020
  H      -0.586101     -4.171986      3.253715
  H      -1.408923     -4.640322      1.760274
  H      -1.624924     -5.852257      4.538518
  H      -1.480871     -6.670936      2.958146
  C      -2.345701     -2.288716      2.487872
  C      -1.182233     -2.069694      1.696072
  C      -0.946722     -0.872772      1.032557
  C       0.325322     -0.782176      0.262325
  O       1.183318     -1.649103      0.250247
  C       0.534782      0.440094     -0.644376
  O      -0.226784      0.831965     -1.474843
  F       1.760879      0.984458     -0.471405
  C      -1.848789      0.214139      1.123386
  C      -2.964471      0.058189      1.908985
  C      -3.236260     -1.154235      2.599942
  C      -4.399227     -1.152476      3.391246
  O      -4.849014     -2.101570      4.105483
  C      -6.944024     -4.253112      3.412869
  C      -7.722595     -4.918798      4.364025
  C      -9.048497     -4.536457      4.591921
  C      -9.893140     -5.232648      5.592163
  O     -11.077862     -5.009356      5.767822
  C      -9.209215     -6.245802      6.533764
  O      -8.196295     -6.083353      7.146704
  F      -9.960047     -7.360737      6.682283
  C      -9.613522     -3.477712      3.851904
  C      -8.847016     -2.818857      2.907366
  C      -7.509556     -3.195822      2.673022
  C      -6.709489     -2.461885      1.665059
  O      -7.100907     -1.469570      1.072853
  C      -3.303640     -5.110366      7.311708
  C      -3.458124     -6.085343      8.339512
  C      -3.228812     -5.790301      9.679077
  C      -3.436813     -6.819036     10.736143
  O      -3.158461     -6.646951     11.908310
  C      -4.115626     -8.146408     10.347405
  O      -5.107975     -8.275117      9.695868
  F      -3.499236     -9.197976     10.932965
  C      -2.764852     -4.519709     10.084188
  C      -2.549265     -3.570282      9.111451
  C      -2.816318     -3.824007      7.744785
  C      -2.434754     -2.803830      6.824682
  O      -2.661672     -2.797909      5.595681
  H      -0.421753     -2.837536      1.582731
  H      -1.667729      1.147643      0.593875
  H      -3.676598      0.878040      2.020052
  H      -5.002878     -0.231261      3.406118
  H      -7.262070     -5.720920      4.937677
  H     -10.649203     -3.194323      4.040706
  H      -9.257868     -1.993347      2.324244
  H      -5.689151     -2.870118      1.474169
  H      -3.819421     -7.076231      8.086318
  H      -2.578442     -4.322839     11.138705
  H      -2.161698     -2.585516      9.381149
  H      -1.847644     -1.960464      7.233491
  N      -5.432772     -3.654675      5.921662
  H      -5.459347     -4.061443      6.855652
  H      -5.997616     -2.805565      5.865933
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690373732962
  N      -2.600007     -3.487509      3.084825
  C      -1.559772     -4.505558      2.844647
  C      -1.941970     -5.822460      3.491907
  N      -3.415907     -5.930646      3.471702
  C      -3.957685     -5.992045      2.088611
  C      -5.428190     -5.633579      2.156878
  N      -5.594753     -4.674919      3.251333
  Mo     -4.159362     -4.043502      4.475642
  N      -3.566438     -5.411974      6.010002
  C      -3.672484     -6.851272      5.728801
  C      -3.922694     -7.077112      4.252798
  H      -4.506258     -7.310363      6.284876
  H      -2.747342     -7.350665      6.060884
  H      -4.997857     -7.154906      4.057053
  H      -3.445986     -8.006899      3.902386
  H      -5.755795     -5.203267      1.195525
  H      -6.074735     -6.511792      2.336234
  H      -3.420952     -5.261406      1.476836
  H      -3.790823     -6.995546      1.666727
  H      -0.589488     -4.175415      3.249870
  H      -1.417578     -4.644312      1.759908
  H      -1.625601     -5.854186      4.540440
  H      -1.484480     -6.673319      2.960444
  C      -2.351610     -2.291443      2.492115
  C      -1.190243     -2.071750      1.697155
  C      -0.954631     -0.873893      1.035327
  C       0.314284     -0.785831      0.259696
  O       1.164925     -1.659630      0.232652
  C       0.531097      0.445766     -0.631769
  O      -0.225136      0.854087     -1.458928
  F       1.760467      0.981301     -0.448198
  C      -1.854493      0.214511      1.131666
  C      -2.968108      0.057909      1.919729
  C      -3.240564     -1.155968      2.608260
  C      -4.403945     -1.154661      3.398837
  O      -4.857692     -2.106075      4.107494
  C      -6.946730     -4.251133      3.408209
  C      -7.733946     -4.910075      4.356630
  C      -9.059723     -4.520756      4.574925
  C      -9.916320     -5.208776      5.570221
  O     -11.098813     -4.970653      5.742167
  C      -9.250886     -6.235068      6.510808
  O      -8.237157     -6.091111      7.127053
  F     -10.019783     -7.338325      6.653652
  C      -9.614895     -3.461170      3.828261
  C      -8.839451     -2.809575      2.886021
  C      -7.502910     -3.193915      2.660881
  C      -6.693193     -2.468753      1.654129
  O      -7.077252     -1.479087      1.052790
  C      -3.299479     -5.111264      7.316577
  C      -3.442213     -6.087832      8.344710
  C      -3.208035     -5.791305      9.682947
  C      -3.397998     -6.822472     10.741385
  O      -3.113930     -6.647634     11.911578
  C      -4.062714     -8.158275     10.356419
  O      -5.053013     -8.300034      9.704562
  F      -3.435324     -9.201077     10.946104
  C      -2.753525     -4.516772     10.086825
  C      -2.549752     -3.565202      9.113752
  C      -2.819257     -3.821537      7.747872
  C      -2.443534     -2.801512      6.825723
  O      -2.668828     -2.800304      5.596491
  H      -0.430669     -2.839847      1.578886
  H      -1.673559      1.148632      0.603239
  H      -3.678731      0.878581      2.034278
  H      -5.005046     -0.231838      3.416913
  H      -7.280517     -5.712641      4.935232
  H     -10.650316     -3.172231      4.009577
  H      -9.242443     -1.984394      2.296910
  H      -5.672628     -2.881293      1.474317
  H      -3.797960     -7.081104      8.093451
  H      -2.563829     -4.319004     11.140562
  H      -2.169133     -2.577383      9.382067
  H      -1.860763     -1.954517      7.233346
  N      -5.437136     -3.660095      5.925662
  H      -5.459091     -4.064621      6.860746
  H      -6.006696     -2.814246      5.868378
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690403628428
  N      -2.603956     -3.490917      3.088529
  C      -1.563564     -4.507587      2.846892
  C      -1.943595     -5.824519      3.495581
  N      -3.417627     -5.934081      3.477626
  C      -3.959840     -5.999768      2.094605
  C      -5.430358     -5.641822      2.162068
  N      -5.597154     -4.680899      3.254563
  Mo     -4.164476     -4.047861      4.480002
  N      -3.564190     -5.415031      6.016321
  C      -3.666447     -6.854633      5.735405
  C      -3.921760     -7.080593      4.260579
  H      -4.496397     -7.315980      6.295287
  H      -2.738476     -7.351069      6.064139
  H      -4.997617     -7.158581      4.068637
  H      -3.445986     -8.010302      3.908613
  H      -5.758389     -5.213467      1.200109
  H      -6.075983     -6.520150      2.343968
  H      -3.422923     -5.271135      1.480548
  H      -3.792577     -7.004835      1.676756
  H      -0.592376     -4.177245      3.250038
  H      -1.422757     -4.647109      1.762012
  H      -1.625253     -5.856431      4.543452
  H      -1.486816     -6.675128      2.963089
  C      -2.357775     -2.294710      2.495849
  C      -1.198676     -2.074423      1.697559
  C      -0.964024     -0.875876      1.036654
  C       0.301659     -0.787842      0.256176
  O       1.147566     -1.665676      0.216158
  C       0.521002      0.451190     -0.623973
  O      -0.231300      0.869352     -1.449347
  F       1.752009      0.982652     -0.431667
  C      -1.862650      0.213395      1.137396
  C      -2.974236      0.056094      1.927935
  C      -3.245964     -1.158713      2.615263
  C      -4.408486     -1.158166      3.406819
  O      -4.864467     -2.111472      4.111845
  C      -6.947632     -4.249325      3.403836
  C      -7.744472     -4.900921      4.349141
  C      -9.069063     -4.502260      4.558343
  C      -9.938411     -5.180788      5.548727
  O     -11.117445     -4.924330      5.719005
  C      -9.293351     -6.222513      6.486608
  O      -8.280009     -6.097791      7.107514
  F     -10.080974     -7.313614      6.620331
  C      -9.612597     -3.440448      3.806047
  C      -8.827879     -2.797147      2.865872
  C      -7.493087     -3.191154      2.649327
  C      -6.673469     -2.476369      1.642680
  O      -7.049452     -1.489122      1.032483
  C      -3.295952     -5.113149      7.322237
  C      -3.426216     -6.091610      8.350095
  C      -3.188942     -5.793728      9.687540
  C      -3.358973     -6.828183     10.746247
  O      -3.067337     -6.651516     11.914181
  C      -4.010323     -8.171938     10.364077
  O      -4.999021     -8.325670      9.712583
  F      -3.372188     -9.206939     10.956207
  C      -2.746398     -4.514626     10.090629
  C      -2.554636     -3.560638      9.117523
  C      -2.824646     -3.819740      7.752181
  C      -2.454426     -2.798985      6.828494
  O      -2.676880     -2.802213      5.598679
  H      -0.439537     -2.842331      1.574470
  H      -1.682362      1.147847      0.609375
  H      -3.684429      0.876764      2.045199
  H      -5.007746     -0.234248      3.428440
  H      -7.299876     -5.705290      4.932129
  H     -10.646934     -3.143802      3.980748
  H      -9.221937     -1.971515      2.271321
  H      -5.653835     -2.895129      1.472547
  H      -3.774159     -7.087952      8.100198
  H      -2.554660     -4.316053     11.143842
  H      -2.182569     -2.569350      9.384998
  H      -1.877866     -1.947623      7.235852
  N      -5.442190     -3.666977      5.930504
  H      -5.459672     -4.071960      6.865461
  H      -6.013574     -2.822276      5.875458
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690429586461
  N      -2.607205     -3.493629      3.091353
  C      -1.565742     -4.508646      2.849680
  C      -1.943326     -5.825858      3.499217
  N      -3.417238     -5.937421      3.482764
  C      -3.960248     -6.006243      2.100297
  C      -5.431081     -5.649696      2.167603
  N      -5.598630     -4.687345      3.258850
  Mo     -4.167414     -4.052374      4.484246
  N      -3.561304     -5.419249      6.022071
  C      -3.659367     -6.858792      5.740865
  C      -3.918734     -7.084413      4.266980
  H      -4.485759     -7.322418      6.304058
  H      -2.728926     -7.352887      6.066375
  H      -4.995223     -7.162649      4.078408
  H      -3.443785     -8.013766      3.912928
  H      -5.759440     -5.221982      1.205553
  H      -6.075667     -6.528453      2.350803
  H      -3.424366     -5.278528      1.484171
  H      -3.792172     -7.012174      1.684848
  H      -0.594504     -4.176636      3.251520
  H      -1.425302     -4.648880      1.764770
  H      -1.623746     -5.857338      4.546678
  H      -1.486790     -6.676041      2.965827
  C      -2.363417     -2.297452      2.497844
  C      -1.206345     -2.076761      1.696530
  C      -0.973334     -0.877687      1.036145
  C       0.289571     -0.787857      0.251826
  O       1.133474     -1.667111      0.203038
  C       0.508174      0.455993     -0.622024
  O      -0.240999      0.875615     -1.449062
  F       1.737869      0.989548     -0.421502
  C      -1.871577      0.211874      1.140053
  C      -2.981619      0.053855      1.932521
  C      -3.251653     -1.161440      2.619499
  C      -4.412447     -1.162067      3.413340
  O      -4.867867     -2.116381      4.117713
  C      -6.947214     -4.247863      3.401125
  C      -7.753540     -4.892230      4.343459
  C      -9.076550     -4.483793      4.544102
  C      -9.958047     -5.153137      5.529970
  O     -11.134111     -4.880853      5.696850
  C      -9.331784     -6.207049      6.466953
  O      -8.319896     -6.097780      7.092884
  F     -10.135024     -7.287705      6.591840
  C      -9.608391     -3.419659      3.786836
  C      -8.814880     -2.784308      2.848810
  C      -7.481933     -3.188195      2.640348
  C      -6.653269     -2.482830      1.633917
  O      -7.021687     -1.497339      1.016467
  C      -3.292954     -5.116239      7.327720
  C      -3.411494     -6.096745      8.355050
  C      -3.173950     -5.797555      9.692388
  C      -3.325643     -6.835326     10.750612
  O      -3.025644     -6.657653     11.916124
  C      -3.965769     -8.185910     10.370341
  O      -4.952013     -8.349820      9.717728
  F      -3.319569     -9.214286     10.965220
  C      -2.744787     -4.513826     10.095362
  C      -2.563362     -3.557605      9.122556
  C      -2.831489     -3.819249      7.757403
  C      -2.465322     -2.797422      6.833032
  O      -2.683283     -2.804904      5.602421
  H      -0.447666     -2.844519      1.569497
  H      -1.692143      1.146613      0.612313
  H      -3.692353      0.873816      2.051583
  H      -5.011396     -0.238029      3.437837
  H      -7.318294     -5.698748      4.930609
  H     -10.641364     -3.114939      3.955678
  H      -9.200221     -1.957809      2.249757
  H      -5.634948     -2.907717      1.471314
  H      -3.749456     -7.096600      8.105570
  H      -2.553195     -4.314427     11.148468
  H      -2.200329     -2.562922      9.389902
  H      -1.894970     -1.942069      7.240649
  N      -5.445719     -3.674445      5.935483
  H      -5.460279     -4.080694      6.869916
  H      -6.018903     -2.830890      5.882735
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690528676783
  N      -2.611145     -3.495736      3.099104
  C      -1.565598     -4.507160      2.859243
  C      -1.939759     -5.826297      3.506707
  N      -3.413212     -5.943589      3.487758
  C      -3.955245     -6.013911      2.105191
  C      -5.427506     -5.661060      2.170138
  N      -5.599828     -4.697574      3.259900
  Mo     -4.171703     -4.061831      4.488435
  N      -3.563947     -5.427743      6.027434
  C      -3.654063     -6.867227      5.745185
  C      -3.911652     -7.092704      4.271114
  H      -4.478121     -7.335454      6.308024
  H      -2.721283     -7.357353      6.070200
  H      -4.987847     -7.173982      4.082016
  H      -3.433861     -8.020275      3.916248
  H      -5.754270     -5.234046      1.207207
  H      -6.070987     -6.540884      2.351945
  H      -3.421212     -5.284803      1.489071
  H      -3.784030     -7.019256      1.689464
  H      -0.596732     -4.170962      3.263340
  H      -1.422347     -4.646207      1.774527
  H      -1.621911     -5.856750      4.554713
  H      -1.479418     -6.674508      2.973459
  C      -2.371645     -2.299342      2.503991
  C      -1.214332     -2.075072      1.704082
  C      -0.985901     -0.875659      1.042837
  C       0.277553     -0.779707      0.260196
  O       1.127017     -1.653827      0.215222
  C       0.488461      0.461975     -0.619134
  O      -0.261322      0.868423     -1.452197
  F       1.712700      1.007184     -0.417799
  C      -1.889104      0.210067      1.143996
  C      -2.999787      0.048422      1.934988
  C      -3.264985     -1.167127      2.623158
  C      -4.425663     -1.172318      3.417048
  O      -4.876018     -2.127757      4.123185
  C      -6.945984     -4.247373      3.389427
  C      -7.760829     -4.870740      4.338597
  C      -9.080861     -4.447886      4.528449
  C      -9.969207     -5.091170      5.525718
  O     -11.144048     -4.808520      5.683522
  C      -9.349311     -6.123509      6.490231
  O      -8.343703     -5.997582      7.123058
  F     -10.152752     -7.201715      6.633186
  C      -9.602061     -3.392646      3.751969
  C      -8.800351     -2.777849      2.807289
  C      -7.469330     -3.194598      2.611191
  C      -6.632045     -2.509915      1.597534
  O      -6.991968     -1.531886      0.963388
  C      -3.296914     -5.124683      7.333230
  C      -3.400637     -6.110395      8.357396
  C      -3.165148     -5.813182      9.695705
  C      -3.292944     -6.858684     10.749590
  O      -2.994852     -6.678780     11.915483
  C      -3.894026     -8.225770     10.362825
  O      -4.867634     -8.415996      9.698422
  F      -3.224461     -9.237230     10.960419
  C      -2.755981     -4.524222     10.102670
  C      -2.586504     -3.562890      9.132743
  C      -2.849208     -3.823976      7.766536
  C      -2.490120     -2.796283      6.845575
  O      -2.702401     -2.803618      5.613901
  H      -0.452546     -2.840076      1.579141
  H      -1.712818      1.145137      0.615684
  H      -3.714696      0.865055      2.052053
  H      -5.029359     -0.251340      3.440615
  H      -7.334166     -5.670350      4.941388
  H     -10.633020     -3.076816      3.912871
  H      -9.177237     -1.957674      2.194353
  H      -5.617077     -2.945590      1.442504
  H      -3.721741     -7.114902      8.104267
  H      -2.566229     -4.325940     11.156359
  H      -2.235298     -2.564764      9.403174
  H      -1.929878     -1.936067      7.256878
  N      -5.456988     -3.690934      5.936014
  H      -5.474017     -4.099991      6.869171
  H      -6.031934     -2.848548      5.884097
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690566892285
  N      -2.613304     -3.499213      3.110383
  C      -1.560856     -4.505074      2.873650
  C      -1.930851     -5.828071      3.515297
  N      -3.403380     -5.954419      3.490541
  C      -3.943911     -6.022879      2.107702
  C      -5.418467     -5.675295      2.169439
  N      -5.598917     -4.711718      3.258650
  Mo     -4.173081     -4.079033      4.491716
  N      -3.567307     -5.443154      6.030782
  C      -3.645589     -6.882484      5.746181
  C      -3.897974     -7.107308      4.271016
  H      -4.467514     -7.357750      6.306304
  H      -2.710166     -7.367335      6.071653
  H      -4.973309     -7.193515      4.078966
  H      -3.414833     -8.031758      3.915324
  H      -5.741999     -5.248642      1.205204
  H      -6.060626     -6.556863      2.347117
  H      -3.412800     -5.289771      1.493622
  H      -3.768287     -7.025858      1.687831
  H      -0.596710     -4.162358      3.283442
  H      -1.412077     -4.640472      1.789219
  H      -1.617366     -5.857814      4.564669
  H      -1.463438     -6.672524      2.982266
  C      -2.381947     -2.303189      2.510198
  C      -1.223061     -2.072238      1.714808
  C      -1.004892     -0.873909      1.048267
  C       0.261599     -0.765823      0.272061
  O       1.127649     -1.624427      0.247240
  C       0.452892      0.463632     -0.629457
  O      -0.306085      0.839000     -1.469176
  F       1.662339      1.039960     -0.433581
  C      -1.920274      0.202269      1.138538
  C      -3.032972      0.034197      1.925828
  C      -3.287353     -1.179963      2.620003
  C      -4.448120     -1.193348      3.413828
  O      -4.885139     -2.148702      4.128078
  C      -6.940749     -4.246299      3.372197
  C      -7.764570     -4.840331      4.332271
  C      -9.079886     -4.399239      4.509946
  C      -9.968367     -5.003713      5.531456
  O     -11.146561     -4.726323      5.671062
  C      -9.338490     -5.977935      6.548153
  O      -8.341637     -5.801490      7.182735
  F     -10.110696     -7.074701      6.719788
  C      -9.590685     -3.360024      3.706111
  C      -8.779428     -2.771167      2.752963
  C      -7.449480     -3.200902      2.574419
  C      -6.597641     -2.529481      1.563966
  O      -6.941805     -1.548433      0.925574
  C      -3.304261     -5.140320      7.337323
  C      -3.389139     -6.134344      8.355595
  C      -3.164246     -5.841322      9.696803
  C      -3.264576     -6.897711     10.742896
  O      -2.996190     -6.708820     11.915271
  C      -3.803015     -8.287114     10.342242
  O      -4.760779     -8.514972      9.666271
  F      -3.127132     -9.269335     10.979020
  C      -2.787757     -4.545317     10.112633
  C      -2.631738     -3.575985      9.148341
  C      -2.880729     -3.834124      7.779125
  C      -2.533526     -2.793739      6.867148
  O      -2.736686     -2.795766      5.633832
  H      -0.453444     -2.830785      1.599469
  H      -1.751417      1.136612      0.606306
  H      -3.757158      0.843663      2.035565
  H      -5.063014     -0.279633      3.432228
  H      -7.347590     -5.629299      4.955577
  H     -10.618943     -3.030697      3.857732
  H      -9.146091     -1.958275      2.124397
  H      -5.575431     -2.957632      1.437584
  H      -3.683505     -7.144785      8.094457
  H      -2.607104     -4.348847     11.168312
  H      -2.300378     -2.573039      9.426095
  H      -1.992463     -1.925815      7.287686
  N      -5.471176     -3.720485      5.932325
  H      -5.495729     -4.135011      6.862934
  H      -6.047645     -2.879165      5.881201
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690556287468
  N      -2.616682     -3.504138      3.121113
  C      -1.564735     -4.510108      2.880358
  C      -1.933848     -5.833594      3.521302
  N      -3.406304     -5.961974      3.495976
  C      -3.946049     -6.029605      2.112668
  C      -5.420421     -5.682529      2.173255
  N      -5.602148     -4.715599      3.259891
  Mo     -4.177060     -4.089397      4.497634
  N      -3.568799     -5.450069      6.036931
  C      -3.641171     -6.889978      5.751233
  C      -3.899743     -7.114814      4.277029
  H      -4.457731     -7.370637      6.314585
  H      -2.701459     -7.370522      6.070508
  H      -4.975776     -7.199726      4.087979
  H      -3.418250     -8.039535      3.919816
  H      -5.743368     -5.260387      1.206896
  H      -6.062386     -6.563834      2.353000
  H      -3.414967     -5.295512      1.499575
  H      -3.769575     -7.031891      1.691522
  H      -0.600137     -4.167820      3.289276
  H      -1.418410     -4.643887      1.795432
  H      -1.620692     -5.862453      4.570808
  H      -1.464650     -6.677495      2.988994
  C      -2.388314     -2.307756      2.520106
  C      -1.229784     -2.073821      1.725280
  C      -1.015728     -0.875508      1.057288
  C       0.251131     -0.765064      0.281475
  O       1.121372     -1.619690      0.262254
  C       0.440286      0.462684     -0.622278
  O      -0.317634      0.829165     -1.467319
  F       1.650056      1.038472     -0.433638
  C      -1.934924      0.197190      1.145619
  C      -3.047580      0.026158      1.932523
  C      -3.298044     -1.188122      2.627883
  C      -4.461155     -1.205557      3.418719
  O      -4.895013     -2.162094      4.132602
  C      -6.941229     -4.239988      3.362049
  C      -7.774013     -4.819832      4.322628
  C      -9.089468     -4.373574      4.484931
  C      -9.982598     -4.961794      5.511881
  O     -11.166073     -4.698033      5.630984
  C      -9.350999     -5.904403      6.556353
  O      -8.378443     -5.687912      7.215862
  F     -10.113234     -7.004839      6.749451
  C      -9.592652     -3.344666      3.663329
  C      -8.771212     -2.767228      2.711744
  C      -7.439507     -3.199400      2.551483
  C      -6.572922     -2.525935      1.555288
  O      -6.916134     -1.558297      0.896029
  C      -3.300658     -5.146562      7.341961
  C      -3.369133     -6.144595      8.358287
  C      -3.146747     -5.852377      9.699825
  C      -3.232184     -6.911879     10.744211
  O      -2.994575     -6.712496     11.921694
  C      -3.730789     -8.314695     10.340139
  O      -4.648188     -8.570607      9.619008
  F      -3.014485     -9.280072     10.957200
  C      -2.788402     -4.552068     10.118658
  C      -2.644878     -3.579020      9.156337
  C      -2.891833     -3.836157      7.786308
  C      -2.557768     -2.788291      6.878311
  O      -2.760144     -2.787212      5.644814
  H      -0.457527     -2.830051      1.612822
  H      -1.769585      1.131590      0.612271
  H      -3.774581      0.833294      2.040480
  H      -5.080151     -0.294545      3.434840
  H      -7.364344     -5.603992      4.956502
  H     -10.621911     -3.012766      3.802073
  H      -9.130197     -1.958807      2.073112
  H      -5.549074     -2.953641      1.441006
  H      -3.649727     -7.157994      8.095094
  H      -2.610854     -4.354821     11.174669
  H      -2.325417     -2.572891      9.436430
  H      -2.030140     -1.914021      7.302740
  N      -5.478295     -3.737729      5.936504
  H      -5.503849     -4.153401      6.866652
  H      -6.055372     -2.896792      5.886359
77
Coordinates from ORCA-job /scratch/magstr/orcajob__5668050-2R4h/orca E -6611.690620002631
  N      -2.622233     -3.505595      3.121949
  C      -1.577495     -4.516299      2.872484
  C      -1.948811     -5.837359      3.517077
  N      -3.422151     -5.959528      3.497483
  C      -3.962247     -6.029156      2.114032
  C      -5.434124     -5.679177      2.176220
  N      -5.609633     -4.708130      3.259662
  Mo     -4.185152     -4.085160      4.500577
  N      -3.568484     -5.445697      6.039540
  C      -3.643885     -6.885916      5.753039
  C      -3.917146     -7.109444      4.281576
  H      -4.454340     -7.367206      6.324437
  H      -2.700679     -7.366167      6.062159
  H      -4.995196     -7.187405      4.100858
  H      -3.443841     -8.037255      3.921353
  H      -5.760147     -5.261645      1.209004
  H      -6.076229     -6.558996      2.363039
  H      -3.429012     -5.297788      1.499627
  H      -3.788044     -7.033233      1.696486
  H      -0.607597     -4.180988      3.274604
  H      -1.439221     -4.650798      1.786576
  H      -1.630970     -5.867226      4.565072
  H      -1.485138     -6.683625      2.983658
  C      -2.387780     -2.306807      2.529021
  C      -1.231049     -2.075405      1.730597
  C      -1.008863     -0.873465      1.071721
  C       0.254969     -0.770783      0.289762
  O       1.108911     -1.640765      0.246231
  C       0.461589      0.471032     -0.589644
  O      -0.289671      0.869035     -1.426118
  F       1.681546      1.023012     -0.390219
  C      -1.917755      0.206827      1.173922
  C      -3.028720      0.037809      1.963314
  C      -3.287924     -1.180424      2.648815
  C      -4.453944     -1.195652      3.435649
  O      -4.900466     -2.156060      4.136276
  C      -6.950317     -4.235234      3.360712
  C      -7.784712     -4.813941      4.320580
  C      -9.104250     -4.374333      4.472668
  C     -10.005846     -4.968395      5.488334
  O     -11.187231     -4.694771      5.606971
  C      -9.387453     -5.924712      6.527914
  O      -8.411197     -5.727032      7.187851
  F     -10.158390     -7.021781      6.706282
  C      -9.607222     -3.349950      3.644935
  C      -8.784987     -2.777034      2.691549
  C      -7.452442     -3.206777      2.536885
  C      -6.589926     -2.549283      1.526794
  O      -6.945759     -1.610535      0.833354
  C      -3.289748     -5.142617      7.342270
  C      -3.350859     -6.139327      8.360922
  C      -3.117698     -5.844527      9.699949
  C      -3.203162     -6.898456     10.750312
  O      -2.933784     -6.701438     11.920872
  C      -3.694511     -8.305974     10.355159
  O      -4.636647     -8.571884      9.670692
  F      -2.973975     -9.262089     10.981728
  C      -2.751623     -4.544500     10.113725
  C      -2.615795     -3.573102      9.149059
  C      -2.876219     -3.831932      7.781579
  C      -2.546981     -2.787169      6.869188
  O      -2.755490     -2.789128      5.636747
  H      -0.465427     -2.836712      1.607100
  H      -1.746721      1.143939      0.647345
  H      -3.748487      0.850161      2.079918
  H      -5.065001     -0.279459      3.457504
  H      -7.374602     -5.594966      4.958032
  H     -10.639360     -3.023886      3.775214
  H      -9.145841     -1.977756      2.042505
  H      -5.575266     -2.994481      1.399167
  H      -3.637427     -7.152152      8.102824
  H      -2.565637     -4.345431     11.167854
  H      -2.292866     -2.566926      9.424759
  H      -2.016584     -1.912386      7.289142
  N      -5.477716     -3.731520      5.945074
  H      -5.494669     -4.143591      6.876989
  H      -6.056221     -2.891422      5.896319
