89
Coordinates from ORCA-job orca E -6561.422176914103
  N      -1.583629      0.882658      5.460909
  Mo     -2.756299      2.361708      4.867536
  N      -4.319878      2.056199      5.957574
  C      -4.254774      2.345375      7.372497
  C      -2.807657      2.198833      7.846035
  N      -1.905561      2.894991      6.916079
  C      -0.537758      2.374824      7.012979
  C      -0.493710      0.980578      6.389910
  C      -1.882484      4.345903      7.166458
  C      -1.891838      4.998907      5.777270
  N      -2.948631      4.325671      5.065389
  H       0.475785      0.819781      5.887571
  H      -0.586470      0.199168      7.162807
  H       0.112812      3.047232      6.448138
  H      -0.204104      2.352506      8.058331
  H      -2.047187      6.082357      5.844125
  H      -0.932438      4.830528      5.274106
  H      -2.795143      4.639489      7.689927
  H      -1.017862      4.634953      7.771126
  H      -4.877595      1.649476      7.951658
  H      -4.632468      3.364539      7.568540
  H      -2.569468      1.133535      7.823620
  H      -2.681825      2.577882      8.867927
  C      -3.723717     -6.546309      3.368110
  C      -2.862558     -5.324042      3.489079
  O      -1.716302     -5.374167      3.895306
  C      -3.490015     -4.024297      3.126538
  C      -4.644514     -3.924137      2.342382
  C      -5.173736     -2.676309      2.061170
  C      -4.573737     -1.546596      2.572106
  F      -5.143342     -0.345808      2.285623
  C      -3.415444     -1.595641      3.374181
  C      -2.857210     -0.400118      3.961191
  O      -3.277788      0.743343      3.658237
  C      -1.701959     -0.438064      4.916282
  C      -2.893256     -2.872902      3.617538
  C      -5.436611     12.044887      2.478497
  C      -4.778198     10.695374      2.372841
  O      -3.933095     10.461123      1.525830
  C      -5.198862      9.658165      3.347450
  C      -6.130393      9.896156      4.370507
  C      -6.480634      8.870503      5.231167
  C      -5.900814      7.626440      5.098700
  F      -6.321118      6.647312      5.943181
  C      -4.945779      7.344609      4.103921
  C      -4.276717      6.062521      3.910320
  O      -3.770303      5.765597      2.818889
  C      -4.176184      5.085740      5.085205
  C      -4.638664      8.394570      3.231112
  C      -8.237472     -5.546571      4.337866
  C      -7.143544     -4.619197      4.795708
  O      -6.065884     -5.049954      5.176512
  C      -7.425948     -3.167716      4.759552
  C      -8.653988     -2.635389      4.333311
  C      -8.833117     -1.265512      4.313447
  C      -7.812978     -0.423094      4.709041
  F      -8.065677      0.912549      4.649953
  C      -6.567280     -0.905534      5.145794
  C      -5.417163     -0.095668      5.561083
  O      -4.345050     -0.621052      5.852846
  C      -5.549093      1.426875      5.571448
  C      -6.422097     -2.296720      5.156531
  H      -3.186502     -7.411889      3.747244
  H      -4.630125     -6.386468      3.949491
  H      -3.996161     -6.717618      2.329836
  H      -5.120611     -4.802197      1.941760
  H      -6.058730     -2.568841      1.453019
  H      -0.781718     -0.739526      4.377901
  H      -1.882013     -1.173606      5.714041
  H      -2.003972     -2.984873      4.217297
  H      -5.220750     12.487580      3.448492
  H      -6.514266     11.943940      2.371854
  H      -5.053749     12.693210      1.694207
  H      -6.586092     10.863079      4.494596
  H      -7.211394      9.022918      6.010433
  H      -4.262321      5.648349      6.023604
  H      -5.035964      4.404197      5.026590
  H      -3.921194      8.209154      2.444128
  H      -9.120816     -5.414576      4.958463
  H      -7.895377     -6.575658      4.415899
  H      -8.502737     -5.329552      3.305882
  H      -9.460801     -3.274294      4.018891
  H      -9.765361     -0.830042      3.987595
  H      -6.386994      1.711064      6.226581
  H      -5.812596      1.723823      4.549303
  H      -5.475186     -2.704518      5.481605
  N      -1.306137      2.756055      3.358092
  N      -0.453742      2.987849      2.470851
  H       0.410255      3.370743      2.870324
89
Coordinates from ORCA-job orca E -6561.441155573805
  N      -1.530408      0.883005      5.458004
  Mo     -2.693374      2.384243      4.890762
  N      -4.288815      2.050908      5.959430
  C      -4.238817      2.334230      7.388420
  C      -2.799904      2.172068      7.877863
  N      -1.874203      2.879294      6.960731
  C      -0.499787      2.345497      7.061540
  C      -0.451203      0.961507      6.411596
  C      -1.853168      4.341709      7.225205
  C      -1.836105      5.015283      5.846526
  N      -2.890263      4.349781      5.107193
  H       0.528214      0.811012      5.921473
  H      -0.555663      0.160535      7.167427
  H       0.160586      3.029328      6.515702
  H      -0.178389      2.307013      8.113521
  H      -1.990746      6.101301      5.925409
  H      -0.864488      4.852681      5.356274
  H      -2.776562      4.629038      7.741948
  H      -0.994864      4.619748      7.851438
  H      -4.870788      1.633903      7.956602
  H      -4.617787      3.354740      7.592528
  H      -2.563122      1.103324      7.848237
  H      -2.681120      2.540845      8.908246
  C      -3.889785     -6.459692      3.302960
  C      -2.960954     -5.279890      3.409942
  O      -1.823090     -5.374823      3.849170
  C      -3.517146     -3.951343      3.006282
  C      -4.650983     -3.817916      2.190781
  C      -5.139000     -2.554048      1.885288
  C      -4.518734     -1.437847      2.413207
  F      -5.061808     -0.231518      2.121976
  C      -3.376078     -1.519758      3.245307
  C      -2.799893     -0.349346      3.877510
  O      -3.206520      0.814206      3.613340
  C      -1.663051     -0.425740      4.857365
  C      -2.890738     -2.812462      3.501616
  C      -5.475434     12.057235      2.426082
  C      -4.784272     10.716191      2.353982
  O      -3.898829     10.495697      1.538670
  C      -5.217142      9.658723      3.318603
  C      -6.193538      9.874041      4.307684
  C      -6.554614      8.840429      5.162382
  C      -5.935587      7.607044      5.049966
  F      -6.360444      6.618653      5.879042
  C      -4.938528      7.346034      4.090993
  C      -4.224982      6.066174      3.921921
  O      -3.680313      5.785704      2.855749
  C      -4.135072      5.086636      5.103498
  C      -4.621036      8.402886      3.225227
  C      -8.237388     -5.656247      4.528011
  C      -7.168135     -4.700678      5.001231
  O      -6.103631     -5.113331      5.451547
  C      -7.445695     -3.238334      4.886018
  C      -8.647367     -2.725538      4.362145
  C      -8.824751     -1.353157      4.252928
  C      -7.819526     -0.489725      4.660221
  F      -8.053377      0.836530      4.505199
  C      -6.603938     -0.947900      5.199386
  C      -5.457060     -0.118026      5.631498
  O      -4.430128     -0.661345      6.026879
  C      -5.528066      1.416076      5.556208
  C      -6.462713     -2.341553      5.297453
  H      -3.405998     -7.347522      3.717532
  H      -4.808816     -6.230707      3.865519
  H      -4.156868     -6.647580      2.256270
  H      -5.152161     -4.692368      1.787550
  H      -6.014875     -2.422392      1.254563
  H      -0.738242     -0.725143      4.321234
  H      -1.862936     -1.188706      5.628296
  H      -2.017904     -2.950718      4.135419
  H      -5.309521     12.514993      3.408780
  H      -6.555182     11.937519      2.278282
  H      -5.072168     12.712427      1.650016
  H      -6.680155     10.838912      4.412521
  H      -7.323173      8.976894      5.919696
  H      -4.261213      5.640072      6.046752
  H      -4.983807      4.388243      5.015208
  H      -3.865620      8.231800      2.460651
  H      -9.161324     -5.503651      5.098361
  H      -7.893390     -6.683944      4.668345
  H      -8.456948     -5.485857      3.467273
  H      -9.441923     -3.387267      4.031154
  H      -9.740602     -0.933079      3.843696
  H      -6.381872      1.739013      6.174334
  H      -5.759905      1.690047      4.515683
  H      -5.530018     -2.732486      5.699048
  N      -1.229471      2.814250      3.430987
  N      -0.395679      3.048597      2.580124
  H       0.486419      3.421982      2.996310
89
Coordinates from ORCA-job orca E -6561.447656932317
  N      -1.462863      0.861787      5.475189
  Mo     -2.635817      2.380624      4.964552
  N      -4.220351      2.046479      6.081569
  C      -4.115711      2.325857      7.521408
  C      -2.663634      2.156818      7.960445
  N      -1.754354      2.865371      7.003878
  C      -0.371873      2.314941      7.053079
  C      -0.353722      0.931461      6.401933
  C      -1.717189      4.345624      7.250069
  C      -1.728740      5.015676      5.871120
  N      -2.814941      4.354904      5.160537
  H       0.612833      0.775967      5.885546
  H      -0.441607      0.126485      7.159092
  H       0.272807      3.000893      6.486365
  H      -0.016043      2.279114      8.096392
  H      -1.873031      6.105867      5.948848
  H      -0.768884      4.844502      5.354954
  H      -2.625559      4.636890      7.796620
  H      -0.837786      4.615358      7.856974
  H      -4.733597      1.628415      8.111272
  H      -4.481683      3.349243      7.744008
  H      -2.423079      1.086447      7.924046
  H      -2.501867      2.526796      8.987609
  C      -3.717027     -6.523392      3.409387
  C      -2.862520     -5.279802      3.482142
  O      -1.693943     -5.306621      3.858524
  C      -3.501648     -3.966730      3.109304
  C      -4.685424     -3.873495      2.354842
  C      -5.231824     -2.624780      2.054261
  C      -4.613954     -1.477326      2.531466
  F      -5.205815     -0.299796      2.250984
  C      -3.426054     -1.519174      3.308869
  C      -2.818738     -0.346135      3.914497
  O      -3.227027      0.834938      3.684936
  C      -1.651435     -0.440117      4.856343
  C      -2.890443     -2.797628      3.561345
  C      -5.665978     11.955667      2.295088
  C      -4.928307     10.634348      2.265463
  O      -4.028245     10.420983      1.459188
  C      -5.324826      9.573065      3.257419
  C      -6.313567      9.774631      4.239133
  C      -6.643559      8.751619      5.126003
  C      -5.972620      7.537082      5.040017
  F      -6.353598      6.553039      5.892957
  C      -4.967256      7.289226      4.088749
  C      -4.199350      6.015401      3.951334
  O      -3.652285      5.731415      2.899757
  C      -4.073366      5.067859      5.164924
  C      -4.680025      8.333519      3.195267
  C      -8.407197     -5.479467      4.124193
  C      -7.312829     -4.592845      4.676563
  O      -6.248146     -5.065835      5.071100
  C      -7.548033     -3.109939      4.713127
  C      -8.737415     -2.515307      4.245997
  C      -8.883075     -1.130669      4.262060
  C      -7.842837     -0.341165      4.742513
  F      -8.025402      0.997096      4.719582
  C      -6.641644     -0.882149      5.233595
  C      -5.460154     -0.104714      5.719639
  O      -4.452098     -0.701008      6.083861
  C      -5.478976      1.433713      5.684795
  C      -6.534684     -2.283812      5.206393
  H      -3.147130     -7.381986      3.785724
  H      -4.624583     -6.374106      4.023477
  H      -4.031850     -6.724202      2.370465
  H      -5.181955     -4.774433      1.985984
  H      -6.146618     -2.527025      1.463647
  H      -0.753841     -0.758009      4.282386
  H      -1.833536     -1.210043      5.629108
  H      -1.974166     -2.902719      4.150234
  H      -5.528024     12.452584      3.271082
  H      -6.748329     11.800739      2.146461
  H      -5.276688     12.603708      1.500150
  H      -6.838235     10.730678      4.316503
  H      -7.422674      8.878952      5.882915
  H      -4.205861      5.634556      6.103157
  H      -4.912881      4.351777      5.096239
  H      -3.912968      8.169758      2.432660
  H      -9.332238     -5.367296      4.715691
  H      -8.079151     -6.525636      4.160121
  H      -8.641691     -5.202642      3.081645
  H      -9.555130     -3.127702      3.856589
  H      -9.792558     -0.645478      3.897085
  H      -6.322065      1.764835      6.318320
  H      -5.724109      1.741937      4.654441
  H      -5.606111     -2.737397      5.563411
  N      -1.233536      2.826108      3.494000
  N      -0.464748      3.039345      2.626664
  H       0.475213      3.392842      2.977664
89
Coordinates from ORCA-job orca E -6561.452775757505
  N      -1.482579      0.850592      5.481420
  Mo     -2.633760      2.394523      4.994575
  N      -4.236933      2.046845      6.094172
  C      -4.144597      2.327690      7.534662
  C      -2.701069      2.141481      7.986888
  N      -1.770886      2.842397      7.042445
  C      -0.397165      2.267350      7.094993
  C      -0.391711      0.891031      6.429150
  C      -1.716995      4.323085      7.296136
  C      -1.702285      5.007534      5.927456
  N      -2.787827      4.373226      5.194873
  H       0.581982      0.725784      5.930180
  H      -0.506107      0.078361      7.173494
  H       0.260365      2.954161      6.545586
  H      -0.053179      2.217121      8.140995
  H      -1.833290      6.098245      6.015014
  H      -0.739917      4.829709      5.420447
  H      -2.627144      4.615165      7.837608
  H      -0.842968      4.569704      7.920000
  H      -4.774116      1.634610      8.116537
  H      -4.506222      3.352180      7.754627
  H      -2.464645      1.070817      7.948389
  H      -2.539968      2.506172      9.015287
  C      -3.868793     -6.441565      3.261085
  C      -2.990675     -5.220857      3.384247
  O      -1.849357     -5.276985      3.830942
  C      -3.569433     -3.886379      2.988021
  C      -4.711713     -3.751951      2.179223
  C      -5.212263     -2.486855      1.867710
  C      -4.591458     -1.360883      2.391386
  F      -5.135676     -0.163728      2.106853
  C      -3.445075     -1.444224      3.220798
  C      -2.837908     -0.299148      3.869853
  O      -3.238858      0.892658      3.670599
  C      -1.692706     -0.432285      4.833756
  C      -2.950865     -2.738717      3.481010
  C      -5.662927     11.947000      2.255923
  C      -4.898343     10.643229      2.252006
  O      -3.964257     10.450668      1.481447
  C      -5.308260      9.568292      3.223594
  C      -6.336480      9.745882      4.166812
  C      -6.679289      8.717428      5.042057
  C      -5.978518      7.518265      4.976395
  F      -6.362222      6.523032      5.815228
  C      -4.937999      7.294516      4.060940
  C      -4.138988      6.031077      3.949151
  O      -3.553955      5.757536      2.916930
  C      -4.039668      5.090419      5.173257
  C      -4.635608      8.343477      3.181055
  C      -8.299101     -5.569390      4.339557
  C      -7.233452     -4.648673      4.886123
  O      -6.176517     -5.089205      5.331049
  C      -7.478878     -3.168301      4.852767
  C      -8.650637     -2.605402      4.312082
  C      -8.808502     -1.223848      4.256914
  C      -7.790807     -0.407870      4.742547
  F      -7.976381      0.927170      4.656713
  C      -6.608795     -0.918679      5.305331
  C      -5.448301     -0.106904      5.799470
  O      -4.466941     -0.673369      6.268516
  C      -5.475508      1.423066      5.678990
  C      -6.489730     -2.316251      5.348366
  H      -3.340257     -7.312886      3.664567
  H      -4.806688     -6.276777      3.817727
  H      -4.130623     -6.633007      2.207266
  H      -5.215542     -4.634974      1.782466
  H      -6.094348     -2.358181      1.238044
  H      -0.792545     -0.761614      4.270378
  H      -1.900789     -1.213450      5.588371
  H      -2.069542     -2.875422      4.111186
  H      -5.577692     12.443939      3.236566
  H      -6.734881     11.773076      2.067294
  H      -5.256129     12.604399      1.479201
  H      -6.881891     10.689981      4.223963
  H      -7.486222      8.826825      5.769144
  H      -4.196351      5.657143      6.107483
  H      -4.879492      4.378214      5.084384
  H      -3.839638      8.197680      2.447050
  H      -9.244514     -5.442998      4.892397
  H      -7.961129     -6.607859      4.430829
  H      -8.506417     -5.340931      3.281002
  H      -9.446251     -3.242288      3.920253
  H      -9.704364     -0.763732      3.835892
  H      -6.338438      1.785887      6.268092
  H      -5.692489      1.680269      4.629763
  H      -5.574451     -2.745278      5.761389
  N      -1.232742      2.871384      3.564735
  N      -0.466823      3.086015      2.684201
  H       0.502631      3.400922      2.999665
89
Coordinates from ORCA-job orca E -6561.456224658436
  N      -1.486024      0.832816      5.500002
  Mo     -2.626233      2.391856      5.039999
  N      -4.226922      2.050893      6.155123
  C      -4.118171      2.340015      7.589077
  C      -2.674233      2.140852      8.027980
  N      -1.744802      2.826696      7.073098
  C      -0.379819      2.232278      7.110632
  C      -0.398212      0.855619      6.447707
  C      -1.673240      4.306830      7.322745
  C      -1.658928      4.993065      5.958132
  N      -2.751485      4.377771      5.225075
  H       0.573902      0.673372      5.951674
  H      -0.526166      0.046085      7.192741
  H       0.279661      2.913228      6.557716
  H      -0.027368      2.179385      8.153220
  H      -1.778469      6.084221      6.049951
  H      -0.702146      4.807853      5.445192
  H      -2.576969      4.602313      7.871670
  H      -0.795456      4.538795      7.946058
  H      -4.750435      1.657435      8.179801
  H      -4.468281      3.368483      7.805059
  H      -2.442986      1.069637      7.992486
  H      -2.494880      2.509769      9.051007
  C      -3.924290     -6.409394      3.169440
  C      -3.059342     -5.189693      3.341509
  O      -1.919660     -5.254007      3.787551
  C      -3.637988     -3.848087      2.978294
  C      -4.784781     -3.694565      2.181585
  C      -5.275434     -2.423623      1.885688
  C      -4.640289     -1.308740      2.413746
  F      -5.164931     -0.100548      2.141162
  C      -3.494065     -1.411644      3.237733
  C      -2.873403     -0.280831      3.891629
  O      -3.275749      0.914911      3.711108
  C      -1.724945     -0.437979      4.847995
  C      -3.009916     -2.713012      3.483802
  C      -5.714643     11.887324      2.191359
  C      -4.917684     10.606151      2.214552
  O      -3.959216     10.434878      1.471037
  C      -5.324362      9.526330      3.179231
  C      -6.380172      9.683141      4.093262
  C      -6.720776      8.654724      4.967926
  C      -5.988099      7.474672      4.927811
  F      -6.364039      6.474451      5.765616
  C      -4.921926      7.272202      4.039003
  C      -4.089805      6.026242      3.953828
  O      -3.479057      5.757597      2.933920
  C      -3.995104      5.102291      5.191385
  C      -4.620376      8.320069      3.160216
  C      -8.200018     -5.546144      4.274888
  C      -7.162860     -4.623361      4.864478
  O      -6.112020     -5.057514      5.326858
  C      -7.427687     -3.147505      4.855604
  C      -8.587515     -2.591867      4.287309
  C      -8.766684     -1.213457      4.251534
  C      -7.777159     -0.393282      4.783580
  F      -7.985515      0.941212      4.720397
  C      -6.606229     -0.899569      5.375446
  C      -5.464477     -0.084898      5.912350
  O      -4.509980     -0.649039      6.434563
  C      -5.465641      1.438413      5.743282
  C      -6.467449     -2.293892      5.399959
  H      -3.387341     -7.288895      3.539104
  H      -4.865572     -6.279275      3.725715
  H      -4.181775     -6.561409      2.109707
  H      -5.297845     -4.568161      1.779649
  H      -6.157147     -2.280225      1.261655
  H      -0.834693     -0.786686      4.279658
  H      -1.941108     -1.218360      5.600765
  H      -2.127167     -2.865926      4.104194
  H      -5.672035     12.389953      3.169849
  H      -6.775235     11.686373      1.977198
  H      -5.304434     12.550962      1.423529
  H      -6.948965     10.612260      4.127643
  H      -7.547171      8.748651      5.671965
  H      -4.157499      5.679347      6.117278
  H      -4.838943      4.394876      5.105112
  H      -3.804815      8.190132      2.447568
  H      -9.160581     -5.442563      4.802140
  H      -7.850405     -6.580408      4.355080
  H      -8.385641     -5.300591      3.218036
  H      -9.358358     -3.233235      3.860041
  H      -9.655036     -0.759950      3.812772
  H      -6.329199      1.837857      6.307182
  H      -5.670052      1.666821      4.686138
  H      -5.561239     -2.717732      5.833852
  N      -1.262519      2.886049      3.617051
  N      -0.526239      3.089559      2.695519
  H       0.468484      3.355718      2.951764
89
Coordinates from ORCA-job orca E -6561.458762288850
  N      -1.485244      0.814585      5.523827
  Mo     -2.604711      2.392208      5.083501
  N      -4.209670      2.059623      6.205198
  C      -4.091405      2.355099      7.634028
  C      -2.648734      2.142249      8.067028
  N      -1.713705      2.812194      7.105155
  C      -0.359239      2.193629      7.135548
  C      -0.406419      0.815228      6.479578
  C      -1.622472      4.291992      7.354742
  C      -1.604426      4.983604      5.995851
  N      -2.700905      4.387581      5.255863
  H       0.566361      0.606947      5.994311
  H      -0.558592      0.012887      7.228480
  H       0.308907      2.863553      6.579642
  H      -0.002620      2.137784      8.176815
  H      -1.713958      6.075231      6.095555
  H      -0.650078      4.794382      5.479509
  H      -2.522320      4.591638      7.907956
  H      -0.742914      4.508351      7.981484
  H      -4.729457      1.683216      8.230873
  H      -4.430357      3.388414      7.845263
  H      -2.425469      1.069219      8.036557
  H      -2.456438      2.515272      9.086217
  C      -3.975398     -6.371115      3.074031
  C      -3.122757     -5.154247      3.299784
  O      -1.996042     -5.226204      3.776421
  C      -3.695945     -3.805399      2.958419
  C      -4.832559     -3.632979      2.151501
  C      -5.311919     -2.355988      1.866676
  C      -4.674554     -1.252120      2.413705
  F      -5.179442     -0.035330      2.143945
  C      -3.539681     -1.374271      3.251575
  C      -2.908660     -0.258331      3.918127
  O      -3.302610      0.943512      3.750793
  C      -1.760870     -0.444862      4.870533
  C      -3.068322     -2.682584      3.488847
  C      -5.788155     11.829338      2.130555
  C      -4.949577     10.577021      2.182234
  O      -3.962964     10.437924      1.469352
  C      -5.348317      9.485703      3.136248
  C      -6.435883      9.609225      4.016794
  C      -6.769227      8.574488      4.886611
  C      -5.995799      7.420472      4.873328
  F      -6.358285      6.411325      5.707515
  C      -4.899346      7.250989      4.015864
  C      -4.024997      6.031147      3.959119
  O      -3.380778      5.777320      2.956111
  C      -3.937716      5.118063      5.204959
  C      -4.603757      8.303862      3.141912
  C      -8.151977     -5.523244      4.248350
  C      -7.120777     -4.607447      4.856619
  O      -6.073444     -5.047977      5.321268
  C      -7.385994     -3.131786      4.862963
  C      -8.537220     -2.572978      4.282552
  C      -8.723574     -1.195334      4.262160
  C      -7.746443     -0.379467      4.821764
  F      -7.962860      0.955661      4.780297
  C      -6.582189     -0.889223      5.422742
  C      -5.451601     -0.073320      5.985390
  O      -4.522254     -0.632023      6.555774
  C      -5.442640      1.446244      5.788710
  C      -6.435799     -2.282612      5.432813
  H      -3.439859     -7.257490      3.428491
  H      -4.930137     -6.265664      3.612223
  H      -4.209705     -6.492523      2.005059
  H      -5.346767     -4.498103      1.733039
  H      -6.184276     -2.198313      1.233077
  H      -0.882838     -0.824621      4.301717
  H      -1.996643     -1.220610      5.623792
  H      -2.193208     -2.851837      4.115348
  H      -5.795986     12.334592      3.108293
  H      -6.834522     11.593216      1.885483
  H      -5.376931     12.505507      1.374485
  H      -7.035748     10.518939      4.028388
  H      -7.618764      8.643710      5.565149
  H      -4.111062      5.703705      6.123693
  H      -4.785900      4.415041      5.116006
  H      -3.764373      8.199068      2.453682
  H      -9.118341     -5.424862      4.765334
  H      -7.803474     -6.558361      4.320467
  H      -8.329954     -5.266624      3.192949
  H      -9.298328     -3.212902      3.836492
  H      -9.608255     -0.740049      3.818387
  H      -6.313423      1.865912      6.328016
  H      -5.634545      1.652816      4.724924
  H      -5.536235     -2.708610      5.877525
  N      -1.282047      2.904110      3.675313
  N      -0.595155      3.088190      2.713101
  H       0.417194      3.303788      2.907175
89
Coordinates from ORCA-job orca E -6561.460563281616
  N      -1.472595      0.796797      5.540975
  Mo     -2.578574      2.384537      5.113270
  N      -4.182545      2.069691      6.246880
  C      -4.052666      2.376640      7.669131
  C      -2.610674      2.148098      8.095902
  N      -1.673847      2.800942      7.124237
  C      -0.328590      2.163360      7.149547
  C      -0.403419      0.780404      6.506454
  C      -1.567172      4.278998      7.375515
  C      -1.555304      4.975786      6.020679
  N      -2.654319      4.390066      5.278263
  H       0.569320      0.543313      6.034066
  H      -0.580429     -0.009746      7.263362
  H       0.346562      2.818592      6.584558
  H       0.035148      2.108454      8.188571
  H      -1.661146      6.067035      6.128931
  H      -0.603290      4.789072      5.498157
  H      -2.462371      4.582749      7.934222
  H      -0.684184      4.486854      8.000181
  H      -4.697148      1.720336      8.276266
  H      -4.375521      3.417045      7.872391
  H      -2.401420      1.072057      8.073581
  H      -2.406988      2.527451      9.110535
  C      -3.976174     -6.363431      3.015966
  C      -3.141676     -5.143592      3.286368
  O      -2.019469     -5.217257      3.773572
  C      -3.721131     -3.793391      2.963336
  C      -4.856914     -3.613614      2.156835
  C      -5.336401     -2.334140      1.884834
  C      -4.698651     -1.235500      2.440331
  F      -5.201803     -0.015559      2.178642
  C      -3.564414     -1.365229      3.279539
  C      -2.927328     -0.254570      3.950212
  O      -3.320036      0.948885      3.791742
  C      -1.775937     -0.458138      4.895080
  C      -3.095272     -2.676013      3.506457
  C      -5.874462     11.772007      2.092819
  C      -4.992827     10.550791      2.169862
  O      -3.979329     10.450173      1.488576
  C      -5.382804      9.444481      3.108525
  C      -6.501773      9.527027      3.953832
  C      -6.824020      8.479677      4.812376
  C      -6.009588      7.354836      4.824278
  F      -6.359335      6.334253      5.650456
  C      -4.882098      7.225162      4.000119
  C      -3.965215      6.038309      3.968408
  O      -3.281160      5.810147      2.984681
  C      -3.884900      5.127611      5.214260
  C      -4.596805      8.289868      3.136720
  C      -8.150850     -5.459162      4.177429
  C      -7.118082     -4.560083      4.808367
  O      -6.075634     -5.016556      5.268743
  C      -7.377603     -3.084835      4.841975
  C      -8.518444     -2.510734      4.256098
  C      -8.701116     -1.132692      4.263694
  C      -7.732313     -0.331742      4.856608
  F      -7.947738      1.004821      4.842647
  C      -6.578369     -0.856449      5.463644
  C      -5.458614     -0.053468      6.062101
  O      -4.551216     -0.619269      6.660451
  C      -5.422152      1.462586      5.841132
  C      -6.433777     -2.250193      5.444292
  H      -3.432175     -7.253626      3.346998
  H      -4.934877     -6.287226      3.551294
  H      -4.201416     -6.454031      1.942143
  H      -5.371015     -4.474602      1.730281
  H      -6.208393     -2.170705      1.252146
  H      -0.910085     -0.865330      4.326503
  H      -2.027541     -1.225350      5.653363
  H      -2.221355     -2.852668      4.132618
  H      -5.932366     12.273537      3.070675
  H      -6.902987     11.498253      1.814021
  H      -5.464504     12.465151      1.351646
  H      -7.134393     10.414156      3.946389
  H      -7.696255      8.517927      5.464079
  H      -4.064013      5.719626      6.128553
  H      -4.738253      4.430360      5.124049
  H      -3.733527      8.216487      2.474679
  H      -9.120171     -5.363976      4.689209
  H      -7.809495     -6.497594      4.233333
  H      -8.320435     -5.183135      3.125565
  H      -9.273693     -3.138896      3.784598
  H      -9.578555     -0.665773      3.817583
  H      -6.288875      1.906964      6.367004
  H      -5.610163      1.649757      4.772937
  H      -5.543083     -2.687863      5.895374
  N      -1.301351      2.905993      3.700265
  N      -0.671634      3.070642      2.693231
  H       0.353741      3.234736      2.827729
89
Coordinates from ORCA-job orca E -6561.462005112840
  N      -1.477816      0.782474      5.557188
  Mo     -2.564522      2.383026      5.136791
  N      -4.172424      2.089934      6.272761
  C      -4.038772      2.406463      7.691793
  C      -2.600446      2.155447      8.120600
  N      -1.653412      2.790205      7.145521
  C      -0.319576      2.128724      7.172764
  C      -0.426201      0.742267      6.542049
  C      -1.525637      4.265558      7.403179
  C      -1.514280      4.971500      6.053385
  N      -2.616409      4.398515      5.306863
  H       0.547011      0.469000      6.090665
  H      -0.640323     -0.032826      7.305397
  H       0.367585      2.764974      6.600134
  H       0.047149      2.072688      8.210862
  H      -1.614254      6.062351      6.172186
  H      -0.563305      4.786315      5.526852
  H      -2.415839      4.578212      7.965389
  H      -0.638900      4.461012      8.026468
  H      -4.694578      1.767161      8.304852
  H      -4.342410      3.454574      7.887249
  H      -2.412536      1.075196      8.105099
  H      -2.391219      2.537355      9.133282
  C      -4.009278     -6.342866      2.916300
  C      -3.186572     -5.126508      3.238559
  O      -2.076400     -5.208924      3.752024
  C      -3.766888     -3.771025      2.939393
  C      -4.897823     -3.575738      2.129238
  C      -5.373626     -2.290412      1.877336
  C      -4.735211     -1.202816      2.452647
  F      -5.234767      0.022014      2.206194
  C      -3.604195     -1.348595      3.294946
  C      -2.959763     -0.246863      3.976190
  O      -3.345286      0.958776      3.826151
  C      -1.809955     -0.469457      4.918952
  C      -3.142076     -2.664013      3.505137
  C      -5.920418     11.742259      2.053374
  C      -5.000217     10.551297      2.163636
  O      -3.955390     10.490147      1.525760
  C      -5.391452      9.428166      3.081103
  C      -6.547723      9.467384      3.878560
  C      -6.866320      8.404975      4.719932
  C      -6.013886      7.309613      4.764345
  F      -6.360246      6.277534      5.577265
  C      -4.849391      7.221466      3.986126
  C      -3.892186      6.068683      3.986517
  O      -3.156484      5.874105      3.032648
  C      -3.836521      5.149983      5.225605
  C      -4.567263      8.301115      3.139341
  C      -8.086001     -5.454242      4.176548
  C      -7.055483     -4.547169      4.802519
  O      -6.004540     -4.997341      5.250564
  C      -7.332758     -3.075714      4.849923
  C      -8.481486     -2.509847      4.269936
  C      -8.681310     -1.134249      4.294727
  C      -7.724337     -0.326693      4.897525
  F      -7.961968      1.006051      4.902527
  C      -6.562596     -0.841873      5.498078
  C      -5.457292     -0.032780      6.112197
  O      -4.563857     -0.591384      6.738289
  C      -5.415404      1.481521      5.874332
  C      -6.400439     -2.234274      5.461914
  H      -3.464849     -7.240814      3.225778
  H      -4.974212     -6.288751      3.444529
  H      -4.220389     -6.399348      1.837091
  H      -5.411727     -4.428354      1.685159
  H      -6.242641     -2.114736      1.243115
  H      -0.956025     -0.906857      4.355634
  H      -2.085040     -1.224562      5.682581
  H      -2.271499     -2.853831      4.133028
  H      -6.036382     12.236355      3.030346
  H      -6.925893     11.433358      1.729303
  H      -5.504188     12.453583      1.332811
  H      -7.211606     10.331345      3.847288
  H      -7.765785      8.410221      5.335619
  H      -4.022761      5.744293      6.138293
  H      -4.698031      4.463919      5.125208
  H      -3.674891      8.261007      2.513364
  H      -9.052169     -5.369465      4.696895
  H      -7.735176     -6.490091      4.226344
  H      -8.265474     -5.176702      3.126266
  H      -9.229074     -3.142078      3.791028
  H      -9.566119     -0.673807      3.855255
  H      -6.281712      1.937438      6.390852
  H      -5.599804      1.652153      4.802690
  H      -5.504891     -2.665370      5.910805
  N      -1.322942      2.904272      3.710694
  N      -0.749199      3.052053      2.667405
  H       0.286921      3.168696      2.751877
89
Coordinates from ORCA-job orca E -6561.463401073351
  N      -1.469058      0.772683      5.561598
  Mo     -2.548629      2.378130      5.148766
  N      -4.159472      2.101367      6.283859
  C      -4.024448      2.427222      7.700958
  C      -2.590393      2.155686      8.134612
  N      -1.634241      2.778351      7.159602
  C      -0.308359      2.100970      7.189518
  C      -0.437737      0.712754      6.568340
  C      -1.491566      4.250091      7.426695
  C      -1.484420      4.967661      6.082364
  N      -2.588267      4.402297      5.334807
  H       0.536445      0.409352      6.139651
  H      -0.687688     -0.048433      7.334786
  H       0.386364      2.722461      6.609534
  H       0.061428      2.044142      8.226484
  H      -1.583557      6.057224      6.213056
  H      -0.534374      4.788928      5.550642
  H      -2.376868      4.568487      7.993442
  H      -0.600570      4.436203      8.046301
  H      -4.691562      1.804089      8.318057
  H      -4.309400      3.482076      7.888293
  H      -2.423067      1.072062      8.123432
  H      -2.379564      2.538106      9.146727
  C      -3.987659     -6.340287      2.854363
  C      -3.175402     -5.122130      3.201335
  O      -2.069120     -5.205046      3.722820
  C      -3.762159     -3.766347      2.913928
  C      -4.893115     -3.566567      2.104722
  C      -5.374846     -2.279611      1.869459
  C      -4.741096     -1.196381      2.457901
  F      -5.251402      0.027778      2.229586
  C      -3.607808     -1.347321      3.296738
  C      -2.965241     -0.248511      3.988130
  O      -3.353777      0.955660      3.849678
  C      -1.817007     -0.479409      4.929942
  C      -3.141942     -2.662683      3.491840
  C      -5.966309     11.716723      2.032248
  C      -5.009726     10.557243      2.176028
  O      -3.935571     10.538524      1.585791
  C      -5.403110      9.414249      3.067180
  C      -6.595028      9.406210      3.811928
  C      -6.909624      8.325879      4.631594
  C      -6.021693      7.261061      4.708946
  F      -6.366588      6.215835      5.504820
  C      -4.821456      7.218165      3.981298
  C      -3.825700      6.101275      4.013104
  O      -3.033687      5.951277      3.096175
  C      -3.798985      5.165181      5.237749
  C      -4.543240      8.316128      3.156045
  C      -8.104033     -5.422938      4.181715
  C      -7.061786     -4.521751      4.799568
  O      -6.002946     -4.977159      5.222773
  C      -7.336793     -3.051065      4.860195
  C      -8.488099     -2.478626      4.289903
  C      -8.683893     -1.102911      4.328299
  C      -7.724326     -0.301533      4.935026
  F      -7.958663      1.031225      4.951048
  C      -6.561573     -0.822368      5.527658
  C      -5.461568     -0.017626      6.151947
  O      -4.579986     -0.575331      6.796370
  C      -5.409030      1.494354      5.898009
  C      -6.401810     -2.215283      5.476218
  H      -3.434918     -7.240212      3.142883
  H      -4.947475     -6.304377      3.393270
  H      -4.204466     -6.375306      1.775508
  H      -5.404259     -4.415647      1.650552
  H      -6.246077     -2.100735      1.238969
  H      -0.969814     -0.935734      4.373303
  H      -2.110246     -1.224896      5.697168
  H      -2.272475     -2.856705      4.120567
  H      -6.142266     12.197790      3.006964
  H      -6.943726     11.374249      1.659271
  H      -5.543671     12.448811      1.336461
  H      -7.288596     10.245497      3.757066
  H      -7.834690      8.294835      5.207829
  H      -3.994721      5.756383      6.152040
  H      -4.665742      4.488791      5.122231
  H      -3.622812      8.312524      2.570295
  H      -9.062395     -5.338622      4.716563
  H      -7.755588     -6.460184      4.220905
  H      -8.294815     -5.139074      3.134910
  H      -9.238691     -3.104583      3.807292
  H      -9.569631     -0.636907      3.895976
  H      -6.269647      1.962021      6.412757
  H      -5.595120      1.651717      4.824556
  H      -5.506151     -2.651608      5.920384
  N      -1.347104      2.901773      3.693834
  N      -0.832985      3.043494      2.617588
  H       0.209408      3.135278      2.654202
89
Coordinates from ORCA-job orca E -6561.464800252837
  N      -1.492871      0.766384      5.565578
  Mo     -2.562701      2.379895      5.161641
  N      -4.177309      2.121067      6.292979
  C      -4.039801      2.455519      7.710264
  C      -2.611320      2.159151      8.149436
  N      -1.642039      2.768133      7.176593
  C      -0.325962      2.070423      7.207793
  C      -0.481820      0.682986      6.593554
  C      -1.477026      4.235863      7.451818
  C      -1.470734      4.963982      6.111754
  N      -2.582327      4.411894      5.368503
  H       0.490503      0.348126      6.185769
  H      -0.770002     -0.064180      7.360221
  H       0.376266      2.676574      6.620178
  H       0.047737      2.010792      8.243205
  H      -1.561767      6.053059      6.252627
  H      -0.523836      4.784406      5.573577
  H      -2.353949      4.565871      8.024876
  H      -0.578731      4.407293      8.064845
  H      -4.719216      1.848967      8.330010
  H      -4.303992      3.516859      7.889965
  H      -2.468244      1.072111      8.139778
  H      -2.398344      2.539017      9.162059
  C      -4.030597     -6.321930      2.756943
  C      -3.224399     -5.110772      3.146098
  O      -2.127699     -5.204083      3.685468
  C      -3.807858     -3.749431      2.875340
  C      -4.936297     -3.535843      2.066163
  C      -5.417514     -2.244560      1.851559
  C      -4.783576     -1.171392      2.458580
  F      -5.295357      0.055126      2.250059
  C      -3.650304     -1.336826      3.294159
  C      -3.005033     -0.245609      3.998811
  O      -3.392172      0.958023      3.873491
  C      -1.859122     -0.485746      4.939722
  C      -3.187221     -2.654740      3.470744
  C      -5.939786     11.730843      1.999892
  C      -4.963605     10.592335      2.183374
  O      -3.862381     10.601922      1.644988
  C      -5.372771      9.435484      3.049916
  C      -6.597929      9.396005      3.738140
  C      -6.922254      8.303767      4.538057
  C      -6.014268      7.259011      4.653149
  F      -6.372094      6.206868      5.433136
  C      -4.781026      7.245722      3.980327
  C      -3.760913      6.152328      4.047945
  O      -2.912958      6.043165      3.176394
  C      -3.777830      5.193761      5.253760
  C      -4.493365      8.356624      3.175059
  C      -7.978336     -5.471878      4.223541
  C      -6.949387     -4.542202      4.823752
  O      -5.875120     -4.970023      5.237009
  C      -7.264432     -3.079481      4.891410
  C      -8.434727     -2.535114      4.330396
  C      -8.665730     -1.164920      4.377432
  C      -7.724453     -0.340255      4.982698
  F      -7.993546      0.985011      5.007002
  C      -6.545249     -0.832564      5.567360
  C      -5.466864     -0.003596      6.195365
  O      -4.580279     -0.542256      6.849515
  C      -5.428744      1.505995      5.920399
  C      -6.350407     -2.221205      5.507476
  H      -3.478735     -7.229016      3.024747
  H      -4.991855     -6.300794      3.295424
  H      -4.242312     -6.327107      1.676621
  H      -5.447924     -4.376905      1.597129
  H      -6.288501     -2.055684      1.223265
  H      -1.019057     -0.959998      4.389403
  H      -2.170654     -1.220919      5.710371
  H      -2.319887     -2.859454      4.099769
  H      -6.172364     12.201330      2.968226
  H      -6.889153     11.367220      1.576964
  H      -5.501426     12.477305      1.329196
  H      -7.308901     10.218702      3.655448
  H      -7.871474      8.248469      5.072383
  H      -3.982868      5.780845      6.170539
  H      -4.652401      4.532667      5.118285
  H      -3.546431      8.377204      2.632786
  H      -8.932007     -5.406641      4.769883
  H      -7.604784     -6.500508      4.265226
  H      -8.185440     -5.199542      3.176502
  H      -9.171848     -3.177766      3.848320
  H      -9.566314     -0.720289      3.952429
  H      -6.286805      1.975430      6.436699
  H      -5.619850      1.647947      4.845669
  H      -5.441509     -2.636016      5.946370
  N      -1.412149      2.898441      3.661515
  N      -0.971116      3.038588      2.552860
  H       0.075372      3.121098      2.529263
89
Coordinates from ORCA-job orca E -6561.466196310431
  N      -1.486531      0.767934      5.558862
  Mo     -2.563751      2.381026      5.170769
  N      -4.184605      2.121879      6.289974
  C      -4.048354      2.455752      7.710304
  C      -2.625105      2.143676      8.157096
  N      -1.645092      2.754541      7.194851
  C      -0.332006      2.050126      7.225023
  C      -0.495973      0.667243      6.607293
  C      -1.471610      4.218193      7.482864
  C      -1.466233      4.959841      6.149022
  N      -2.580791      4.417731      5.406223
  H       0.477846      0.317452      6.217302
  H      -0.813050     -0.075323      7.366690
  H       0.370504      2.654284      6.635421
  H       0.043820      1.986079      8.259286
  H      -1.555308      6.047480      6.301920
  H      -0.520508      4.785170      5.606993
  H      -2.343436      4.549949      8.062199
  H      -0.568436      4.378367      8.091512
  H      -4.737725      1.856968      8.326054
  H      -4.299609      3.519929      7.887540
  H      -2.494153      1.055413      8.140291
  H      -2.415655      2.515125      9.173437
  C      -3.993716     -6.314811      2.701969
  C      -3.188003     -5.102435      3.089991
  O      -2.093087     -5.193506      3.632132
  C      -3.778593     -3.741392      2.829864
  C      -4.913467     -3.526863      2.030488
  C      -5.407035     -2.237220      1.833765
  C      -4.777924     -1.165575      2.449673
  F      -5.304340      0.057590      2.264165
  C      -3.637123     -1.332688      3.272977
  C      -2.998590     -0.244367      3.990189
  O      -3.397579      0.955320      3.883223
  C      -1.853803     -0.483855      4.930389
  C      -3.161951     -2.647908      3.431848
  C      -5.926923     11.736448      1.977182
  C      -4.930923     10.622325      2.200357
  O      -3.806763     10.662695      1.713855
  C      -5.350257      9.450086      3.041812
  C      -6.604427      9.376307      3.672573
  C      -6.936248      8.272005      4.452343
  C      -6.008343      7.249154      4.604192
  F      -6.375575      6.188043      5.367073
  C      -4.746202      7.269160      3.987537
  C      -3.700703      6.200028      4.091637
  O      -2.797439      6.138716      3.272822
  C      -3.764458      5.211139      5.270626
  C      -4.451374      8.392943      3.203088
  C      -8.000593     -5.487142      4.288482
  C      -6.958342     -4.552168      4.856763
  O      -5.870227     -4.973180      5.238576
  C      -7.275218     -3.089557      4.925147
  C      -8.456859     -2.549197      4.384054
  C      -8.689622     -1.179383      4.430455
  C      -7.738961     -0.351185      5.016826
  F      -8.007120      0.973634      5.041406
  C      -6.549699     -0.840291      5.583749
  C      -5.466919     -0.005892      6.197471
  O      -4.582802     -0.538867      6.859347
  C      -5.436225      1.504369      5.921255
  C      -6.353113     -2.228350      5.523535
  H      -3.434505     -7.221227      2.956175
  H      -4.944624     -6.300505      3.258548
  H      -4.224369     -6.313388      1.625962
  H      -5.422452     -4.366173      1.555411
  H      -6.284658     -2.049142      1.214776
  H      -1.012457     -0.959094      4.384551
  H      -2.172755     -1.218012      5.699059
  H      -2.291037     -2.852941      4.055710
  H      -6.216680     12.194305      2.935940
  H      -6.844886     11.350848      1.507253
  H      -5.476808     12.498192      1.331967
  H      -7.331825     10.180981      3.561337
  H      -7.906178      8.190191      4.944192
  H      -3.990234      5.786782      6.191200
  H      -4.639847      4.560231      5.104280
  H      -3.481203      8.439727      2.705303
  H      -8.940516     -5.419555      4.857514
  H      -7.623761     -6.514683      4.328113
  H      -8.232114     -5.222519      3.244658
  H      -9.201237     -3.194423      3.916861
  H      -9.598117     -0.737562      4.019804
  H      -6.290000      1.971268      6.446155
  H      -5.633312      1.648230      4.848284
  H      -5.437021     -2.640938      5.949472
  N      -1.480632      2.911715      3.624029
  N      -1.129010      3.062658      2.484111
  H      -0.086933      3.158434      2.382520
89
Coordinates from ORCA-job orca E -6561.467528472035
  N      -1.501156      0.768332      5.557021
  Mo     -2.585734      2.384183      5.193858
  N      -4.206132      2.125204      6.311302
  C      -4.059514      2.458648      7.732533
  C      -2.639376      2.130620      8.176869
  N      -1.653797      2.740994      7.220326
  C      -0.345735      2.026927      7.239347
  C      -0.523831      0.649833      6.617690
  C      -1.466483      4.200687      7.515567
  C      -1.467373      4.950693      6.185946
  N      -2.592450      4.423231      5.451139
  H       0.448081      0.285798      6.236772
  H      -0.862728     -0.089399      7.370786
  H       0.353550      2.629538      6.644158
  H       0.038895      1.958313      8.269994
  H      -1.547139      6.037935      6.346990
  H      -0.527340      4.773047      5.635429
  H      -2.327564      4.536810      8.107788
  H      -0.553636      4.347205      8.113031
  H      -4.754819      1.867766      8.348950
  H      -4.297193      3.525583      7.907821
  H      -2.517789      1.041620      8.150739
  H      -2.425877      2.492589      9.195705
  C      -3.993453     -6.297607      2.631439
  C      -3.195758     -5.088315      3.042662
  O      -2.101739     -5.181726      3.585202
  C      -3.788940     -3.725645      2.796018
  C      -4.928576     -3.506686      2.005240
  C      -5.431040     -2.218610      1.825920
  C      -4.804718     -1.150261      2.451312
  F      -5.337371      0.071920      2.284088
  C      -3.658163     -1.322079      3.264142
  C      -3.022605     -0.239177      3.993175
  O      -3.433141      0.957165      3.907537
  C      -1.873263     -0.480184      4.925299
  C      -3.173679     -2.635829      3.405704
  C      -5.886398     11.739995      1.924535
  C      -4.879921     10.645546      2.190312
  O      -3.739433     10.703476      1.746150
  C      -5.309859      9.468556      3.020321
  C      -6.586148      9.375050      3.601875
  C      -6.929583      8.268525      4.372977
  C      -5.990523      7.262070      4.563685
  F      -6.368780      6.199521      5.319612
  C      -4.706657      7.301765      3.996116
  C      -3.645411      6.248720      4.140490
  O      -2.692199      6.226487      3.378596
  C      -3.759607      5.233796      5.293227
  C      -4.399980      8.428463      3.221044
  C      -7.928838     -5.519986      4.313230
  C      -6.896406     -4.570247      4.872629
  O      -5.794544     -4.971599      5.234942
  C      -7.237291     -3.113104      4.953240
  C      -8.431261     -2.588632      4.425012
  C      -8.686955     -1.223172      4.480465
  C      -7.744387     -0.383767      5.064439
  F      -8.028998      0.937474      5.097236
  C      -6.544472     -0.858750      5.620447
  C      -5.470679     -0.009584      6.231711
  O      -4.576683     -0.533308      6.886861
  C      -5.455478      1.500131      5.951655
  C      -6.324942     -2.241969      5.551087
  H      -3.426153     -7.204441      2.864705
  H      -4.941431     -6.302434      3.192867
  H      -4.232042     -6.275669      1.557790
  H      -5.435915     -4.342782      1.523143
  H      -6.313088     -2.028832      1.214210
  H      -1.033151     -0.953961      4.376879
  H      -2.191841     -1.216289      5.692191
  H      -2.299001     -2.843423      4.022942
  H      -6.221615     12.196044      2.868888
  H      -6.778541     11.336161      1.421896
  H      -5.425491     12.507038      1.293619
  H      -7.322101     10.166450      3.458735
  H      -7.915240      8.171647      4.828791
  H      -4.005146      5.800184      6.215356
  H      -4.637574      4.597360      5.094898
  H      -3.412062      8.489901      2.761713
  H      -8.864198     -5.468838      4.890717
  H      -7.534332     -6.540994      4.346336
  H      -8.174702     -5.256870      3.272519
  H      -9.168075     -3.243344      3.959370
  H      -9.604944     -0.793703      4.078728
  H      -6.305112      1.961225      6.488080
  H      -5.665317      1.644847      4.881493
  H      -5.399759     -2.642888      5.967755
  N      -1.593424      2.926062      3.597558
  N      -1.360969      3.082352      2.426311
  H      -0.339232      3.206978      2.220066
89
Coordinates from ORCA-job orca E -6561.468699769527
  N      -1.515291      0.776906      5.549120
  Mo     -2.621272      2.390141      5.226528
  N      -4.231667      2.120062      6.351250
  C      -4.067704      2.443500      7.773281
  C      -2.646238      2.106989      8.204619
  N      -1.665547      2.727880      7.252683
  C      -0.358041      2.013739      7.247836
  C      -0.541564      0.644947      6.613031
  C      -1.473853      4.183928      7.556809
  C      -1.491227      4.942460      6.232180
  N      -2.627619      4.425049      5.507930
  H       0.429330      0.280661      6.229775
  H      -0.886008     -0.100831      7.357051
  H       0.330437      2.624426      6.648093
  H       0.041302      1.937749      8.272331
  H      -1.564574      6.029061      6.400478
  H      -0.558575      4.764372      5.669948
  H      -2.322751      4.516395      8.167949
  H      -0.549412      4.322755      8.137972
  H      -4.761635      1.852194      8.390931
  H      -4.298301      3.510619      7.954094
  H      -2.523174      1.018744      8.161732
  H      -2.426626      2.454182      9.227392
  C      -3.967116     -6.276252      2.552426
  C      -3.178116     -5.066371      2.974799
  O      -2.081872     -5.157376      3.512872
  C      -3.786504     -3.705825      2.755876
  C      -4.940821     -3.487885      1.986570
  C      -5.460807     -2.204663      1.831948
  C      -4.836929     -1.137362      2.462131
  F      -5.382145      0.081710      2.318098
  C      -3.676588     -1.308349      3.254612
  C      -3.044983     -0.229199      3.993114
  O      -3.476944      0.960583      3.936540
  C      -1.881264     -0.466694      4.906579
  C      -3.173702     -2.618055      3.371204
  C      -5.811466     11.739083      1.846067
  C      -4.807835     10.655262      2.157652
  O      -3.653413     10.716304      1.752027
  C      -5.256583      9.484443      2.986704
  C      -6.552136      9.387394      3.522936
  C      -6.916873      8.287777      4.293616
  C      -5.977744      7.290386      4.527839
  F      -6.375947      6.233401      5.282205
  C      -4.674682      7.334827      4.007607
  C      -3.608854      6.290224      4.199231
  O      -2.609961      6.294437      3.498035
  C      -3.777635      5.252965      5.325039
  C      -4.346324      8.454962      3.232355
  C      -7.877117     -5.555051      4.333644
  C      -6.847667     -4.593553      4.874775
  O      -5.733619     -4.979434      5.215741
  C      -7.209222     -3.142164      4.977323
  C      -8.418429     -2.629516      4.475024
  C      -8.694660     -1.268707      4.548122
  C      -7.753937     -0.422673      5.125223
  F      -8.054741      0.894777      5.178136
  C      -6.539253     -0.887683      5.656711
  C      -5.466209     -0.028872      6.258690
  O      -4.556104     -0.547763      6.894387
  C      -5.475773      1.483899      5.998558
  C      -6.299169     -2.265511      5.570488
  H      -3.385772     -7.179765      2.762130
  H      -4.909056     -6.304185      3.122692
  H      -4.221739     -6.238243      1.483140
  H      -5.445320     -4.322649      1.499711
  H      -6.353396     -2.016738      1.235479
  H      -1.040498     -0.922592      4.343935
  H      -2.181559     -1.215919      5.667731
  H      -2.286763     -2.823593      3.970824
  H      -6.182841     12.203278      2.772488
  H      -6.683996     11.324258      1.319014
  H      -5.334352     12.501986      1.222503
  H      -7.287278     10.171752      3.343436
  H      -7.916794      8.188283      4.715754
  H      -4.046085      5.808755      6.247445
  H      -4.655550      4.631122      5.088894
  H      -3.342690      8.518924      2.809602
  H      -8.803528     -5.516326      4.925826
  H      -7.468876     -6.570747      4.357918
  H      -8.145007     -5.293720      3.298139
  H      -9.152750     -3.290892      4.015274
  H      -9.625113     -0.848922      4.166170
  H      -6.322449      1.925534      6.556138
  H      -5.705073      1.643885      4.934871
  H      -5.362197     -2.657989      5.967293
  N      -1.732275      2.961357      3.584624
  N      -1.628675      3.134611      2.395004
  H      -0.640691      3.285492      2.082997
89
Coordinates from ORCA-job orca E -6561.469708211878
  N      -1.538643      0.791885      5.539256
  Mo     -2.670863      2.399381      5.269228
  N      -4.260202      2.111162      6.413820
  C      -4.072447      2.420718      7.835167
  C      -2.645124      2.080689      8.242184
  N      -1.678942      2.716904      7.288453
  C      -0.370774      2.006619      7.249484
  C      -0.560975      0.646872      6.599119
  C      -1.487018      4.169479      7.603469
  C      -1.530574      4.939226      6.286383
  N      -2.678487      4.426767      5.575583
  H       0.407753      0.286015      6.206940
  H      -0.902553     -0.107985      7.335280
  H       0.303626      2.627468      6.643903
  H       0.049522      1.920320      8.264823
  H      -1.601325      6.024506      6.463198
  H      -0.606765      4.765704      5.708169
  H      -2.322318      4.492818      8.237674
  H      -0.549948      4.305769      8.164543
  H      -4.758006      1.824808      8.457976
  H      -4.299098      3.486785      8.026873
  H      -2.517617      0.993734      8.180560
  H      -2.414617      2.411659      9.268215
  C      -3.943145     -6.241325      2.447736
  C      -3.170749     -5.030657      2.895848
  O      -2.065715     -5.118459      3.416719
  C      -3.798894     -3.674362      2.711592
  C      -4.969681     -3.458703      1.966548
  C      -5.509219     -2.180924      1.842344
  C      -4.888149     -1.115924      2.479109
  F      -5.448563      0.098996      2.360990
  C      -3.712482     -1.285047      3.249535
  C      -3.084113     -0.210169      3.997871
  O      -3.540384      0.970836      3.976561
  C      -1.898699     -0.445093      4.882775
  C      -3.189529     -2.589459      3.334973
  C      -5.707468     11.725705      1.735951
  C      -4.716001     10.648026      2.101481
  O      -3.549046     10.700643      1.731694
  C      -5.192031      9.492551      2.936595
  C      -6.505397      9.403539      3.429072
  C      -6.897207      8.318268      4.206586
  C      -5.966450      7.325869      4.490309
  F      -6.389937      6.282845      5.250629
  C      -4.645876      7.363248      4.016091
  C      -3.585618      6.324224      4.262691
  O      -2.545849      6.341924      3.623255
  C      -3.809515      5.273366      5.365545
  C      -4.289554      8.469690      3.233240
  C      -7.805279     -5.596226      4.335769
  C      -6.784222     -4.625940      4.875441
  O      -5.653528     -4.994999      5.178683
  C      -7.168509     -3.182361      5.006616
  C      -8.395276     -2.683386      4.535534
  C      -8.694960     -1.329019      4.635203
  C      -7.758238     -0.475947      5.207713
  F      -8.081519      0.835146      5.289111
  C      -6.525347     -0.927615      5.707615
  C      -5.455466     -0.059074      6.302758
  O      -4.522070     -0.571761      6.908978
  C      -5.497389      1.457321      6.071498
  C      -6.261167     -2.299018      5.595431
  H      -3.341955     -7.139422      2.621654
  H      -4.878245     -6.306124      3.025948
  H      -4.213674     -6.175974      1.383486
  H      -5.470994     -4.291949      1.473887
  H      -6.413894     -1.994675      1.263765
  H      -1.061719     -0.878279      4.296757
  H      -2.172327     -1.212318      5.635920
  H      -2.288785     -2.792488      3.914511
  H      -6.110072     12.207817      2.639957
  H      -6.563143     11.301784      1.188777
  H      -5.209220     12.476359      1.114097
  H      -7.233436     10.184260      3.209262
  H      -7.910671      8.225705      4.596656
  H      -4.099664      5.821428      6.286151
  H      -4.687280      4.666947      5.092717
  H      -3.271357      8.527671      2.846339
  H      -8.722753     -5.583554      4.942730
  H      -7.379368     -6.604893      4.335290
  H      -8.096100     -5.322216      3.309564
  H      -9.126390     -3.351390      4.080185
  H      -9.640208     -0.920596      4.278195
  H      -6.341850      1.871646      6.653277
  H      -5.751217      1.633879      5.016042
  H      -5.310190     -2.681397      5.967481
  N      -1.885837      3.010956      3.591053
  N      -1.906676      3.205127      2.398597
  H      -0.958816      3.390025      1.998259
89
Coordinates from ORCA-job orca E -6561.470604063656
  N      -1.566465      0.815433      5.523177
  Mo     -2.732012      2.410327      5.314053
  N      -4.291075      2.093875      6.486131
  C      -4.076826      2.386100      7.906247
  C      -2.639928      2.050740      8.281356
  N      -1.697299      2.709541      7.321826
  C      -0.385705      2.010843      7.241732
  C      -0.578255      0.660668      6.572918
  C      -1.512116      4.159008      7.649569
  C      -1.588357      4.942007      6.342334
  N      -2.746011      4.426950      5.646591
  H       0.388598      0.310331      6.166553
  H      -0.908172     -0.106939      7.301132
  H       0.270158      2.646144      6.630550
  H       0.059611      1.912576      8.245350
  H      -1.662700      6.025095      6.528629
  H      -0.673499      4.779690      5.746340
  H      -2.334288      4.467308      8.307960
  H      -0.563149      4.299154      8.189197
  H      -4.747435      1.780160      8.535831
  H      -4.304323      3.449121      8.113920
  H      -2.503758      0.966054      8.199122
  H      -2.396170      2.364753      9.309958
  C      -3.909276     -6.201778      2.343462
  C      -3.152560     -4.985714      2.803810
  O      -2.039832     -5.065428      3.310131
  C      -3.808338     -3.638087      2.660051
  C      -4.999325     -3.429835      1.945016
  C      -5.562331     -2.159405      1.855229
  C      -4.944991     -1.095446      2.497107
  F      -5.526278      0.112402      2.408240
  C      -3.751232     -1.258006      3.241454
  C      -3.128012     -0.186000      3.999452
  O      -3.612588      0.982972      4.018152
  C      -1.916447     -0.414666      4.849297
  C      -3.204464     -2.554455      3.290942
  C      -5.576948     11.711015      1.619036
  C      -4.608677     10.629852      2.033255
  O      -3.431410     10.662682      1.694329
  C      -5.118972      9.498497      2.880487
  C      -6.446568      9.431247      3.337097
  C      -6.870102      8.366908      4.126821
  C      -5.957187      7.372780      4.458239
  F      -6.410762      6.351604      5.230244
  C      -4.622816      7.389264      4.022341
  C      -3.579266      6.350013      4.322579
  O      -2.504779      6.370168      3.741980
  C      -3.857361      5.291666      5.405747
  C      -4.233816      8.475787      3.226497
  C      -7.740483     -5.644450      4.339330
  C      -6.721783     -4.663912      4.864806
  O      -5.581269     -5.020705      5.145464
  C      -7.128058     -3.230211      5.031527
  C      -8.373099     -2.744168      4.596701
  C      -8.693689     -1.397263      4.728880
  C      -7.759960     -0.539147      5.298014
  F      -8.105269      0.764074      5.412511
  C      -6.508357     -0.977624      5.761584
  C      -5.441117     -0.101681      6.350182
  O      -4.479714     -0.607899      6.917320
  C      -5.520048      1.417975      6.156668
  C      -6.222487     -2.341922      5.617066
  H      -3.287557     -7.091272      2.486889
  H      -4.834367     -6.299426      2.932581
  H      -4.198402     -6.118921      1.285079
  H      -5.496879     -4.262961      1.448372
  H      -6.481944     -1.977775      1.299018
  H      -1.085331     -0.817542      4.233979
  H      -2.155563     -1.204076      5.591060
  H      -2.287575     -2.751679      3.846909
  H      -5.998506     12.216255      2.501720
  H      -6.423127     11.286112      1.057778
  H      -5.053408     12.443137      0.995863
  H      -7.160562     10.213485      3.079309
  H      -7.894735      8.292172      4.490884
  H      -4.169285      5.833559      6.322836
  H      -4.733487      4.699965      5.097235
  H      -3.203979      8.517810      2.869727
  H      -8.646363     -5.648662      4.963876
  H      -7.301829     -6.647488      4.322047
  H      -8.056017     -5.366610      3.321294
  H      -9.102228     -3.416652      4.144667
  H      -9.653561     -0.999212      4.400069
  H      -6.360769      1.798062      6.766614
  H      -5.803547      1.613795      5.112043
  H      -5.256902     -2.714805      5.959861
  N      -2.046364      3.070569      3.606178
  N      -2.176408      3.293016      2.424089
  H      -1.265938      3.505457      1.955440
89
Coordinates from ORCA-job orca E -6561.471427641338
  N      -1.602448      0.843329      5.512176
  Mo     -2.796839      2.424580      5.366361
  N      -4.322435      2.074023      6.567432
  C      -4.082452      2.348137      7.986392
  C      -2.635395      2.020139      8.327238
  N      -1.719042      2.702849      7.359664
  C      -0.405017      2.015900      7.237286
  C      -0.602656      0.676097      6.549666
  C      -1.539986      4.148458      7.703664
  C      -1.646704      4.949152      6.409991
  N      -2.811892      4.430879      5.725874
  H       0.361305      0.334686      6.128961
  H      -0.921978     -0.103266      7.270043
  H       0.233069      2.665371      6.622034
  H       0.065505      1.902896      8.227902
  H      -1.727458      6.028862      6.610048
  H      -0.739672      4.803500      5.797212
  H      -2.350518      4.440054      8.383878
  H      -0.581369      4.291866      8.225127
  H      -4.735856      1.730544      8.622728
  H      -4.311738      3.407177      8.212621
  H      -2.492273      0.937956      8.224745
  H      -2.375843      2.317900      9.357017
  C      -3.892400     -6.140294      2.211595
  C      -3.153861     -4.922059      2.696599
  O      -2.029673     -4.994203      3.178801
  C      -3.837275     -3.584362      2.600520
  C      -5.048665     -3.381237      1.918654
  C      -5.633377     -2.117933      1.870428
  C      -5.017366     -1.058390      2.520544
  F      -5.619426      0.141633      2.468383
  C      -3.804992     -1.217132      3.235611
  C      -3.184163     -0.151330      4.005445
  O      -3.692874      1.005250      4.066562
  C      -1.947123     -0.377330      4.818071
  C      -3.237137     -2.505045      3.242471
  C      -5.442606     11.675077      1.478509
  C      -4.497178     10.594994      1.946019
  O      -3.311853     10.605424      1.633970
  C      -5.040994      9.492853      2.810139
  C      -6.381156      9.448798      3.231808
  C      -6.834312      8.409851      4.038739
  C      -5.940113      7.417473      4.422266
  F      -6.422896      6.423366      5.210408
  C      -4.593434      7.411235      4.023469
  C      -3.568743      6.375471      4.381307
  O      -2.464682      6.393275      3.857236
  C      -3.900506      5.313988      5.446784
  C      -4.174249      8.473515      3.209559
  C      -7.651302     -5.697989      4.331503
  C      -6.642187     -4.708063      4.859619
  O      -5.485706     -5.045125      5.096070
  C      -7.074450     -3.287488      5.065733
  C      -8.341226     -2.820853      4.673698
  C      -8.686814     -1.484408      4.843702
  C      -7.757613     -0.617102      5.406063
  F      -8.131553      0.674146      5.558994
  C      -6.483539     -1.035189      5.825747
  C      -5.419971     -0.148655      6.403768
  O      -4.431470     -0.643781      6.933577
  C      -5.541180      1.372679      6.250487
  C      -6.172945     -2.390394      5.644846
  H      -3.249130     -7.019967      2.315535
  H      -4.805005     -6.277714      2.812218
  H      -4.200705     -6.030872      1.160748
  H      -5.544633     -4.211952      1.416177
  H      -6.568772     -1.938731      1.340107
  H      -1.125924     -0.751399      4.172270
  H      -2.154299     -1.188703      5.545711
  H      -2.304223     -2.699287      3.772672
  H      -5.879383     12.208963      2.336872
  H      -6.280053     11.244212      0.908370
  H      -4.895841     12.384203      0.848645
  H      -7.081254     10.229448      2.933338
  H      -7.869049      8.354283      4.377417
  H      -4.236908      5.852164      6.357272
  H      -4.773503      4.736924      5.102648
  H      -3.134264      8.498907      2.881643
  H      -8.543189     -5.737492      4.974961
  H      -7.192366     -6.690746      4.279281
  H      -7.995246     -5.402111      3.327505
  H      -9.067406     -3.500139      4.226902
  H      -9.664110     -1.101608      4.549288
  H      -6.377519      1.715800      6.887621
  H      -5.854900      1.585719      5.217823
  H      -5.190183     -2.748680      5.953218
  N      -2.196806      3.132926      3.639439
  N      -2.417276      3.386349      2.476104
  H      -1.538825      3.624107      1.957397
89
Coordinates from ORCA-job orca E -6561.472248049779
  N      -1.637490      0.873911      5.504360
  Mo     -2.857973      2.439052      5.421019
  N      -4.350468      2.049075      6.649144
  C      -4.086519      2.305970      8.066938
  C      -2.629998      1.986937      8.374265
  N      -1.741308      2.694894      7.398733
  C      -0.424465      2.021894      7.235396
  C      -0.625617      0.693306      6.528026
  C      -1.569730      4.135674      7.763241
  C      -1.703018      4.958293      6.486842
  N      -2.872106      4.437175      5.808352
  H       0.335359      0.362108      6.092683
  H      -0.934442     -0.098272      7.239544
  H       0.195588      2.687318      6.618729
  H       0.069549      1.893063      8.212667
  H      -1.794091      6.033010      6.706336
  H      -0.801909      4.836215      5.859842
  H      -2.371456      4.407989      8.461705
  H      -0.604206      4.280985      8.271359
  H      -4.722534      1.676145      8.708720
  H      -4.318066      3.360436      8.311913
  H      -2.480618      0.907655      8.251890
  H      -2.352994      2.270017      9.403662
  C      -3.879981     -6.064123      2.073776
  C      -3.153927     -4.843871      2.573733
  O      -2.018113     -4.907269      3.029242
  C      -3.863968     -3.517565      2.527845
  C      -5.095958     -3.319596      1.882265
  C      -5.702876     -2.065350      1.881709
  C      -5.088400     -1.012105      2.543293
  F      -5.713659      0.177163      2.537555
  C      -3.856271     -1.167013      3.224621
  C      -3.237915     -0.110357      4.009676
  O      -3.768850      1.032766      4.115241
  C      -1.977612     -0.334318      4.785694
  C      -3.266827     -2.444072      3.182516
  C      -5.318198     11.620511      1.333691
  C      -4.392665     10.545763      1.851442
  O      -3.200679     10.537828      1.565599
  C      -4.965508      9.473903      2.734464
  C      -6.316488      9.449781      3.122112
  C      -6.795508      8.437573      3.947706
  C      -5.918304      7.451680      4.383682
  F      -6.427451      6.486319      5.189312
  C      -4.560901      7.425940      4.020861
  C      -3.553813      6.397045      4.435199
  O      -2.423518      6.416490      3.969022
  C      -3.936590      5.334903      5.483530
  C      -4.115671      8.462848      3.187808
  C      -7.572291     -5.748035      4.329999
  C      -6.568689     -4.747448      4.850473
  O      -5.400675     -5.066806      5.051712
  C      -7.025085     -3.341839      5.099973
  C      -8.312210     -2.895194      4.752056
  C      -8.680429     -1.570575      4.961483
  C      -7.755456     -0.694886      5.518167
  F      -8.155024      0.583163      5.709858
  C      -6.461234     -1.092622      5.894282
  C      -5.401790     -0.196702      6.464022
  O      -4.387429     -0.681391      6.953417
  C      -5.560119      1.324404      6.346384
  C      -6.128397     -2.437296      5.674473
  H      -3.217990     -6.933484      2.140381
  H      -4.775358     -6.234969      2.691715
  H      -4.212920     -5.933940      1.032758
  H      -5.591328     -4.146702      1.373112
  H      -6.655145     -1.889215      1.381159
  H      -1.166976     -0.676799      4.110164
  H      -2.154197     -1.169029      5.494914
  H      -2.317948     -2.636164      3.684803
  H      -5.767660     12.181806      2.167810
  H      -6.147132     11.180785      0.757764
  H      -4.751863     12.307175      0.696229
  H      -7.004437     10.224637      2.782675
  H      -7.838958      8.398634      4.261530
  H      -4.302952      5.871465      6.383197
  H      -4.802235      4.769378      5.103120
  H      -3.067120      8.474205      2.887181
  H      -8.446361     -5.817077      4.995228
  H      -7.095867     -6.730523      4.247783
  H      -7.947372     -5.441061      3.340480
  H      -9.035564     -3.580127      4.309343
  H      -9.673406     -1.202924      4.701876
  H      -6.388222      1.634957      7.010019
  H      -5.904414      1.551586      5.326512
  H      -5.130156     -2.780679      5.948908
  N      -2.332061      3.193340      3.684484
  N      -2.628672      3.479711      2.545200
  H      -1.780173      3.738883      1.985341
89
Coordinates from ORCA-job orca E -6561.473143123141
  N      -1.675291      0.906260      5.504084
  Mo     -2.918253      2.453814      5.482514
  N      -4.376871      2.020661      6.737093
  C      -4.089115      2.260196      8.153572
  C      -2.623412      1.952080      8.426507
  N      -1.764773      2.686027      7.442204
  C      -0.445058      2.028907      7.238047
  C      -0.648647      0.712328      6.510066
  C      -1.600283      4.121105      7.829918
  C      -1.755925      4.968448      6.573766
  N      -2.926742      4.445879      5.896531
  H       0.308379      0.393778      6.057207
  H      -0.944749     -0.092417      7.212027
  H       0.156029      2.712003      6.621997
  H       0.071525      1.883795      8.201346
  H      -1.859805      6.036527      6.817569
  H      -0.859754      4.875452      5.934675
  H      -2.395160      4.373032      8.543593
  H      -0.629634      4.266145      8.328342
  H      -4.706856      1.616795      8.799471
  H      -4.323826      3.309227      8.418088
  H      -2.467893      0.876219      8.284099
  H      -2.326014      2.222083      9.453582
  C      -3.878762     -5.970375      1.922795
  C      -3.162086     -4.750381      2.437868
  O      -2.014020     -4.804631      2.862249
  C      -3.897989     -3.437378      2.449465
  C      -5.150789     -3.243996      1.844047
  C      -5.779758     -2.001505      1.898733
  C      -5.166202     -0.957327      2.575407
  F      -5.814686      0.218288      2.624783
  C      -3.913109     -1.108725      3.217717
  C      -3.294858     -0.064098      4.019058
  O      -3.844223      1.065639      4.169459
  C      -2.012742     -0.286473      4.757953
  C      -3.302472     -2.372332      3.119670
  C      -5.203611     11.537836      1.172290
  C      -4.294821     10.473894      1.739971
  O      -3.098720     10.446790      1.473828
  C      -4.891731      9.437120      2.648867
  C      -6.250865      9.433598      3.008017
  C      -6.752000      8.452974      3.857957
  C      -5.890521      7.477853      4.346348
  F      -6.422997      6.545543      5.174184
  C      -4.524844      7.432640      4.014617
  C      -3.533953      6.413603      4.485056
  O      -2.383236      6.433078      4.071007
  C      -3.964659      5.355611      5.519581
  C      -4.057785      8.438999      3.156398
  C      -7.486038     -5.789096      4.311612
  C      -6.491423     -4.778963      4.832675
  O      -5.311210     -5.075712      4.991949
  C      -6.973497     -3.392318      5.133126
  C      -8.280442     -2.968273      4.831979
  C      -8.671914     -1.658406      5.085937
  C      -7.752350     -0.774532      5.639536
  F      -8.176706      0.488062      5.873393
  C      -6.439356     -1.150310      5.970782
  C      -5.384200     -0.244906      6.532200
  O      -4.347775     -0.718957      6.984179
  C      -5.578057      1.274283      6.450044
  C      -6.083962     -2.481421      5.706844
  H      -3.199631     -6.828606      1.948511
  H      -4.753129     -6.174697      2.560649
  H      -4.240312     -5.818096      0.894542
  H      -5.645895     -4.065129      1.325018
  H      -6.749180     -1.828507      1.431225
  H      -1.214004     -0.593822      4.052389
  H      -2.158202     -1.145511      5.444768
  H      -2.336713     -2.563013      3.589535
  H      -5.660223     12.129936      1.980761
  H      -6.026862     11.085150      0.598398
  H      -4.622060     12.198483      0.521157
  H      -6.927783     10.198910      2.627373
  H      -7.802042      8.430973      4.150859
  H      -4.362626      5.894880      6.403654
  H      -4.820530      4.799190      5.105041
  H      -3.002813      8.435907      2.878403
  H      -8.339241     -5.897318      4.998318
  H      -6.989005     -6.757187      4.189843
  H      -7.894634     -5.464712      3.341219
  H      -8.999828     -3.658161      4.390754
  H      -9.679684     -1.307356      4.862832
  H      -6.394578      1.554102      7.140678
  H      -5.953544      1.514104      5.444202
  H      -5.070658     -2.807578      5.945568
  N      -2.453419      3.251820      3.742651
  N      -2.809419      3.580975      2.631273
  H      -1.986964      3.857585      2.039448
89
Coordinates from ORCA-job orca E -6561.474090958161
  N      -1.713061      0.940489      5.505101
  Mo     -2.975033      2.469259      5.543904
  N      -4.400958      1.988413      6.822383
  C      -4.089809      2.210446      8.237387
  C      -2.615414      1.915505      8.475824
  N      -1.788558      2.676408      7.483033
  C      -0.465605      2.037448      7.239244
  C      -0.670684      0.733141      6.491167
  C      -1.631218      4.104838      7.897674
  C      -1.804453      4.980134      6.665253
  N      -2.974177      4.459555      5.983645
  H       0.281350      0.428523      6.018997
  H      -0.953200     -0.084877      7.183202
  H       0.115379      2.739500      6.625252
  H       0.072020      1.877617      8.188614
  H      -1.924023      6.039381      6.939517
  H      -0.912086      4.922470      6.016985
  H      -2.421769      4.334638      8.623262
  H      -0.657231      4.246320      8.390616
  H      -4.688592      1.551477      8.885151
  H      -4.329633      3.252915      8.521836
  H      -2.452478      0.843841      8.312835
  H      -2.295049      2.174407      9.498571
  C      -3.897409     -5.863717      1.775387
  C      -3.185527     -4.647869      2.306775
  O      -2.025932     -4.694226      2.698333
  C      -3.941627     -3.347712      2.374432
  C      -5.212170     -3.157480      1.806770
  C      -5.859440     -1.928012      1.914826
  C      -5.245914     -0.894198      2.607499
  F      -5.912183      0.267665      2.709446
  C      -3.974200     -1.043292      3.212082
  C      -3.353062     -0.012566      4.028479
  O      -3.916473      1.104634      4.222407
  C      -2.052132     -0.234720      4.732389
  C      -3.345964     -2.292736      3.060462
  C      -5.093444     11.449955      1.020519
  C      -4.199199     10.401039      1.637040
  O      -2.997876     10.363829      1.398536
  C      -4.819194      9.392572      2.563109
  C      -6.187552      9.399563      2.885617
  C      -6.710869      8.445395      3.751957
  C      -5.863034      7.486249      4.293012
  F      -6.419185      6.580922      5.134499
  C      -4.488153      7.432458      4.000744
  C      -3.509017      6.428619      4.528907
  O      -2.339714      6.458983      4.172133
  C      -3.984231      5.376705      5.549910
  C      -3.999613      8.412371      3.124558
  C      -7.395386     -5.832120      4.298841
  C      -6.410927     -4.811114      4.818622
  O      -5.220622     -5.083379      4.941052
  C      -6.917437     -3.444242      5.166475
  C      -8.241548     -3.044406      4.907946
  C      -8.655801     -1.750443      5.202801
  C      -7.742990     -0.857708      5.754484
  F      -8.189508      0.388946      6.027911
  C      -6.414320     -1.210660      6.045322
  C      -5.365418     -0.294208      6.600791
  O      -4.310597     -0.756643      7.020161
  C      -5.593342      1.221445      6.551076
  C      -6.036566     -2.526622      5.740495
  H      -3.205060     -6.711576      1.759741
  H      -4.749583     -6.098779      2.432640
  H      -4.288491     -5.688299      0.762054
  H      -5.707369     -3.970940      1.275917
  H      -6.843182     -1.757667      1.477425
  H      -1.266079     -0.508133      3.999178
  H      -2.169326     -1.116141      5.395573
  H      -2.365522     -2.483043      3.499108
  H      -5.565239     12.064758      1.802661
  H      -5.904635     10.982414      0.441758
  H      -4.496671     12.091318      0.363866
  H      -6.854645     10.151350      2.463453
  H      -7.768272      8.432012      4.017266
  H      -4.416732      5.922179      6.413210
  H      -4.826626      4.825378      5.102303
  H      -2.937342      8.402465      2.875500
  H      -8.227170     -5.976672      5.004597
  H      -6.878377     -6.784609      4.142072
  H      -7.835562     -5.495097      3.347045
  H      -8.956066     -3.739988      4.468029
  H      -9.676377     -1.417187      5.013426
  H      -6.396484      1.473249      7.267354
  H      -5.998742      1.471171      5.559416
  H      -5.010302     -2.833751      5.947659
  N      -2.562428      3.308645      3.808378
  N      -2.969462      3.690048      2.731088
  H      -2.175876      3.988135      2.110976
89
Coordinates from ORCA-job orca E -6561.474920384803
  N      -1.753368      0.981505      5.498974
  Mo     -3.038432      2.485902      5.607903
  N      -4.423326      1.955284      6.913618
  C      -4.080682      2.155470      8.324519
  C      -2.597130      1.876693      8.520133
  N      -1.809962      2.669226      7.519978
  C      -0.483849      2.056080      7.228577
  C      -0.688616      0.764871      6.458527
  C      -1.662752      4.089938      7.962946
  C      -1.862881      4.991955      6.755899
  N      -3.034222      4.472666      6.075312
  H       0.256285      0.481563      5.959725
  H      -0.948076     -0.070113      7.139092
  H       0.069793      2.780445      6.615191
  H       0.079762      1.885234      8.160716
  H      -1.998874      6.040830      7.061916
  H      -0.978198      4.971455      6.095411
  H      -2.444928      4.294091      8.704830
  H      -0.682945      4.230338      8.444397
  H      -4.655612      1.477008      8.973689
  H      -4.326784      3.189482      8.632784
  H      -2.422724      0.811215      8.331331
  H      -2.250615      2.122176      9.537494
  C      -3.915689     -5.757459      1.640157
  C      -3.211772     -4.545405      2.190167
  O      -2.043242     -4.581967      2.554388
  C      -3.988914     -3.261591      2.314389
  C      -5.277210     -3.079903      1.785638
  C      -5.943466     -1.866447      1.943022
  C      -5.330500     -0.839415      2.646493
  F      -6.012879      0.307866      2.794611
  C      -4.040524     -0.980842      3.212953
  C      -3.415633      0.039038      4.039479
  O      -3.994020      1.140677      4.279077
  C      -2.093039     -0.176951      4.702732
  C      -3.394051     -2.214220      3.012592
  C      -4.963387     11.341873      0.863362
  C      -4.092371     10.308587      1.536420
  O      -2.886648     10.252505      1.326563
  C      -4.742183      9.336799      2.481671
  C      -6.118695      9.361358      2.766317
  C      -6.670789      8.440424      3.650554
  C      -5.843161      7.496472      4.246850
  F      -6.428310      6.623418      5.102927
  C      -4.460940      7.428019      3.995890
  C      -3.498468      6.439154      4.585037
  O      -2.314717      6.473526      4.280460
  C      -4.017064      5.395681      5.592412
  C      -3.943520      8.374407      3.100080
  C      -7.298020     -5.861505      4.263322
  C      -6.327480     -4.832399      4.792110
  O      -5.128163     -5.076812      4.879525
  C      -6.858468     -3.488095      5.188957
  C      -8.197018     -3.112820      4.970947
  C      -8.634384     -1.837365      5.309437
  C      -7.729538     -0.937934      5.863709
  F      -8.196534      0.291245      6.179315
  C      -6.387208     -1.267924      6.115232
  C      -5.345145     -0.341043      6.667505
  O      -4.270879     -0.790481      7.049220
  C      -5.606672      1.169382      6.658638
  C      -5.986417     -2.565858      5.767848
  H      -3.209720     -6.592346      1.585570
  H      -4.748665     -6.025815      2.308768
  H      -4.332625     -5.560337      0.641515
  H      -5.771295     -3.887701      1.245508
  H      -6.940878     -1.702929      1.535206
  H      -1.322071     -0.412339      3.940527
  H      -2.174955     -1.079351      5.341961
  H      -2.398851     -2.398270      3.419133
  H      -5.448587     11.986153      1.612624
  H      -5.764141     10.860720      0.281570
  H      -4.346178     11.956071      0.199738
  H      -6.770123     10.100407      2.299997
  H      -7.734819      8.440894      3.887439
  H      -4.477819      5.949744      6.434920
  H      -4.846446      4.848037      5.117071
  H      -2.874810      8.351783      2.881530
  H      -8.110753     -6.045928      4.981470
  H      -6.761253     -6.795885      4.068857
  H      -7.765590     -5.508129      3.330906
  H      -8.905435     -3.813218      4.529007
  H      -9.666204     -1.522869      5.152365
  H      -6.392667      1.388518      7.404012
  H      -6.045882      1.433059      5.685175
  H      -4.948857     -2.853371      5.943896
  N      -2.695409      3.372212      3.877646
  N      -3.164102      3.809840      2.846799
  H      -2.410087      4.130102      2.190764
89
Coordinates from ORCA-job orca E -6561.475481671238
  N      -1.788972      1.024770      5.489410
  Mo     -3.093418      2.504277      5.666925
  N      -4.438195      1.920693      6.993952
  C      -4.065371      2.097093      8.400299
  C      -2.574206      1.837484      8.553680
  N      -1.827571      2.663339      7.549016
  C      -0.498457      2.078944      7.212957
  C      -0.702846      0.799759      6.423047
  C      -1.690758      4.074725      8.024167
  C      -1.915067      5.006217      6.846081
  N      -3.085641      4.491289      6.161171
  H       0.233948      0.537776      5.898137
  H      -0.938902     -0.051303      7.092099
  H       0.027548      2.824254      6.600127
  H       0.089178      1.901504      8.128723
  H      -2.070668      6.041036      7.190647
  H      -1.037374      5.029436      6.177247
  H      -2.466757      4.251300      8.779314
  H      -0.706916      4.212505      8.497700
  H      -4.615619      1.396452      9.047334
  H      -4.320073      3.121065      8.733952
  H      -2.386638      0.779504      8.337791
  H      -2.202490      2.070157      9.565076
  C      -3.935058     -5.653042      1.521390
  C      -3.243276     -4.449325      2.103806
  O      -2.068752     -4.477569      2.448495
  C      -4.036932     -3.180432      2.273399
  C      -5.337809     -3.007015      1.773486
  C      -6.019254     -1.807995      1.968650
  C      -5.407787     -0.785368      2.680048
  F      -6.101394      0.350250      2.861942
  C      -4.104541     -0.919266      3.217988
  C      -3.474666      0.092239      4.050354
  O      -4.064117      1.178989      4.332058
  C      -2.132227     -0.118287      4.674465
  C      -3.444047     -2.139190      2.981896
  C      -4.847049     11.232549      0.720389
  C      -3.998964     10.216688      1.446924
  O      -2.788868     10.147544      1.268208
  C      -4.675540      9.280286      2.409099
  C      -6.058857      9.315900      2.657198
  C      -6.635988      8.424972      3.556358
  C      -5.825924      7.499522      4.203720
  F      -6.435683      6.653971      5.071223
  C      -4.438421      7.423160      3.992403
  C      -3.489548      6.451840      4.635858
  O      -2.294083      6.501228      4.383614
  C      -4.042482      5.419513      5.634368
  C      -3.894973      8.339074      3.080745
  C      -7.221296     -5.891374      4.238586
  C      -6.258865     -4.853891      4.764303
  O      -5.053607     -5.076609      4.824492
  C      -6.806651     -3.528098      5.199904
  C      -8.155454     -3.172355      5.016817
  C      -8.610146     -1.913559      5.392894
  C      -7.710700     -1.010470      5.949572
  F      -8.192171      0.202274      6.305566
  C      -6.358095     -1.321875      6.166154
  C      -5.321959     -0.387178      6.717760
  O      -4.233800     -0.825256      7.072210
  C      -5.611878      1.117581      6.749768
  C      -5.939294     -2.603272      5.782354
  H      -3.217148     -6.474812      1.433489
  H      -4.758026     -5.956388      2.186846
  H      -4.365357     -5.430160      0.533923
  H      -5.829829     -3.810326      1.224978
  H      -7.026248     -1.651326      1.582147
  H      -1.377185     -0.321086      3.886885
  H      -2.182566     -1.037508      5.292298
  H      -2.438607     -2.316191      3.365258
  H      -5.348578     11.901473      1.436506
  H      -5.634885     10.737203      0.133008
  H      -4.209891     11.823314      0.054355
  H      -6.696594     10.039556      2.149749
  H      -7.705645      8.433756      3.765729
  H      -4.523640      5.986634      6.456413
  H      -4.862325      4.874187      5.140604
  H      -2.820941      8.308052      2.891835
  H      -8.015662     -6.100976      4.970013
  H      -6.671930     -6.812583      4.018167
  H      -7.713590     -5.530846      3.321816
  H      -8.860188     -3.876281      4.574405
  H      -9.650696     -1.615119      5.264973
  H      -6.382865      1.304947      7.519319
  H      -6.079790      1.394662      5.793554
  H      -4.893724     -2.875136      5.932682
  N      -2.811396      3.428134      3.945187
  N      -3.332899      3.924553      2.967142
  H      -2.617849      4.260200      2.278352
89
Coordinates from ORCA-job orca E -6561.475623787728
  N      -1.823013      1.062466      5.481720
  Mo     -3.145604      2.520162      5.711539
  N      -4.455624      1.901888      7.052574
  C      -4.057051      2.058271      8.454708
  C      -2.561200      1.814740      8.574993
  N      -1.844868      2.667428      7.571270
  C      -0.515410      2.106491      7.199884
  C      -0.719754      0.835793      6.396253
  C      -1.717150      4.072201      8.064253
  C      -1.969224      5.018288      6.903251
  N      -3.144627      4.501730      6.224125
  H       0.211145      0.591599      5.852587
  H      -0.935086     -0.027463      7.056533
  H      -0.012564      2.865972      6.584903
  H       0.094035      1.926774      8.100798
  H      -2.134626      6.044539      7.268123
  H      -1.100081      5.065566      6.224767
  H      -2.482472      4.230129      8.834382
  H      -0.727442      4.215351      8.523616
  H      -4.586646      1.340635      9.100419
  H      -4.316862      3.073826      8.809680
  H      -2.364366      0.763248      8.336428
  H      -2.175082      2.033160      9.584371
  C      -3.935655     -5.577368      1.422189
  C      -3.255767     -4.376725      2.025031
  O      -2.078651     -4.399000      2.362227
  C      -4.065047     -3.123888      2.232952
  C      -5.377455     -2.961540      1.759466
  C      -6.073489     -1.777132      1.990405
  C      -5.464362     -0.758970      2.709892
  F      -6.171438      0.362575      2.925227
  C      -4.149994     -0.882671      3.222790
  C      -3.520879      0.124086      4.062414
  O      -4.124776      1.192145      4.379203
  C      -2.159640     -0.071521      4.651014
  C      -3.475604     -2.087530      2.951350
  C      -4.732048     11.137148      0.605150
  C      -3.911494     10.130377      1.374927
  O      -2.702131     10.027460      1.205192
  C      -4.614152      9.242154      2.362807
  C      -5.999076      9.308676      2.594847
  C      -6.599581      8.458747      3.518049
  C      -5.812084      7.541952      4.204668
  F      -6.443712      6.737394      5.094912
  C      -4.424004      7.436318      4.011708
  C      -3.497968      6.472633      4.695002
  O      -2.294757      6.518071      4.478148
  C      -4.080256      5.442460      5.678918
  C      -3.855715      8.312659      3.075988
  C      -7.157420     -5.917866      4.225807
  C      -6.202556     -4.872169      4.749452
  O      -4.992565     -5.074487      4.781157
  C      -6.763597     -3.560233      5.209238
  C      -8.121073     -3.224987      5.057149
  C      -8.590115     -1.979929      5.461193
  C      -7.695891     -1.070040      6.014495
  F      -8.192660      0.126906      6.401714
  C      -6.333370     -1.359845      6.198263
  C      -5.303400     -0.416750      6.746116
  O      -4.195119     -0.837804      7.057598
  C      -5.619109      1.081822      6.814501
  C      -5.899522     -2.627962      5.786713
  H      -3.208164     -6.388161      1.313547
  H      -4.753839     -5.905915      2.081697
  H      -4.372732     -5.339541      0.440772
  H      -5.867022     -3.762129      1.204593
  H      -7.089861     -1.628722      1.625487
  H      -1.418492     -0.241618      3.842996
  H      -2.176632     -1.004270      5.250234
  H      -2.460927     -2.254828      3.314322
  H      -5.226618     11.841077      1.292276
  H      -5.524975     10.637436      0.027929
  H      -4.077035     11.690932     -0.075183
  H      -6.619501     10.025085      2.056117
  H      -7.670922      8.492821      3.716844
  H      -4.567231      6.013899      6.494638
  H      -4.897940      4.907489      5.171546
  H      -2.780301      8.258551      2.901085
  H      -7.937347     -6.147974      4.966859
  H      -6.598927     -6.828366      3.984667
  H      -7.669805     -5.553163      3.321472
  H      -8.822199     -3.935132      4.618621
  H      -9.638405     -1.698911      5.358562
  H      -6.376965      1.236878      7.603966
  H      -6.113208      1.370301      5.874962
  H      -4.846921     -2.884694      5.912501
  N      -2.934789      3.453648      3.978043
  N      -3.514898      3.956072      3.036180
  H      -2.838117      4.257636      2.293161
89
Coordinates from ORCA-job orca E -6561.475522960024
  N      -1.816163      1.068754      5.505011
  Mo     -3.133518      2.526285      5.752448
  N      -4.437669      1.887316      7.093561
  C      -4.032312      2.020560      8.495848
  C      -2.535813      1.782450      8.600850
  N      -1.835656      2.651894      7.599526
  C      -0.502191      2.105630      7.218372
  C      -0.702675      0.838603      6.406355
  C      -1.711206      4.048076      8.119585
  C      -1.952461      5.019893      6.979336
  N      -3.117879      4.518360      6.275656
  H       0.222842      0.608205      5.847765
  H      -0.903564     -0.033303      7.059784
  H      -0.009122      2.873527      6.605889
  H       0.108890      1.928412      8.118271
  H      -2.136669      6.030284      7.381564
  H      -1.079250      5.104686      6.311719
  H      -2.486814      4.190925      8.882281
  H      -0.727121      4.178660      8.594001
  H      -4.554658      1.286429      9.128860
  H      -4.298932      3.027454      8.869365
  H      -2.331885      0.736064      8.347074
  H      -2.138795      1.995190      9.606988
  C      -3.951849     -5.515495      1.368807
  C      -3.274032     -4.335988      2.013042
  O      -2.106738     -4.378576      2.380499
  C      -4.076990     -3.080629      2.232080
  C      -5.382677     -2.903592      1.745552
  C      -6.073970     -1.717876      1.980501
  C      -5.465845     -0.709938      2.714917
  F      -6.163100      0.418086      2.929269
  C      -4.157117     -0.847803      3.239328
  C      -3.521698      0.150264      4.083062
  O      -4.119072      1.220069      4.410220
  C      -2.157537     -0.054673      4.664244
  C      -3.488213     -2.056426      2.967557
  C      -4.800805     10.976653      0.480354
  C      -3.969481      9.992614      1.267302
  O      -2.767423      9.865847      1.064226
  C      -4.650923      9.152482      2.310143
  C      -6.028510      9.237253      2.576298
  C      -6.609788      8.428404      3.547698
  C      -5.809069      7.533690      4.248026
  F      -6.421570      6.766010      5.184929
  C      -4.428336      7.413968      4.023912
  C      -3.484237      6.469918      4.717104
  O      -2.288467      6.505354      4.462578
  C      -4.051478      5.463742      5.730332
  C      -3.878378      8.247617      3.040045
  C      -7.169739     -5.871724      4.160334
  C      -6.214790     -4.840466      4.709189
  O      -5.006607     -5.050758      4.755932
  C      -6.771755     -3.529130      5.176901
  C      -8.123960     -3.180157      5.015462
  C      -8.590205     -1.938713      5.434235
  C      -7.695233     -1.045270      6.011546
  F      -8.185041      0.149132      6.416743
  C      -6.336802     -1.348943      6.201973
  C      -5.305601     -0.419885      6.772061
  O      -4.202327     -0.851946      7.086267
  C      -5.608567      1.080738      6.852098
  C      -5.905144     -2.612474      5.776689
  H      -3.232593     -6.334663      1.269038
  H      -4.797082     -5.844478      1.992388
  H      -4.354913     -5.254036      0.378939
  H      -5.870041     -3.693278      1.173667
  H      -7.084210     -1.558793      1.603257
  H      -1.419392     -0.213768      3.850531
  H      -2.169337     -0.993818      5.253077
  H      -2.478839     -2.232544      3.339870
  H      -5.272830     11.710990      1.151050
  H      -5.612089     10.462389     -0.057093
  H      -4.158634     11.497220     -0.237315
  H      -6.658955      9.935696      2.026062
  H      -7.675004      8.476264      3.773724
  H      -4.508785      6.061235      6.544460
  H      -4.889454      4.932407      5.254720
  H      -2.808438      8.178974      2.839891
  H      -7.962474     -6.101256      4.887544
  H      -6.615486     -6.784429      3.918097
  H      -7.664843     -5.492372      3.252618
  H      -8.825921     -3.878811      4.559996
  H      -9.635555     -1.649189      5.326735
  H      -6.362946      1.236027      7.645203
  H      -6.101593      1.380255      5.915595
  H      -4.856119     -2.878510      5.909537
  N      -2.876667      3.461889      4.028512
  N      -3.409845      4.033433      3.098489
  H      -2.715738      4.313791      2.366792
89
Coordinates from ORCA-job orca E -6561.475840300350
  N      -1.817164      1.062840      5.498424
  Mo     -3.136455      2.520739      5.739758
  N      -4.440777      1.898007      7.084238
  C      -4.036551      2.036852      8.485348
  C      -2.540022      1.793923      8.592309
  N      -1.835835      2.657401      7.589418
  C      -0.504421      2.106426      7.209876
  C      -0.708699      0.834657      6.406628
  C      -1.712878      4.055482      8.101855
  C      -1.962395      5.018991      6.955472
  N      -3.129413      4.511730      6.255688
  H       0.219211      0.594653      5.855948
  H      -0.915680     -0.030996      7.066509
  H      -0.009939      2.868215      6.590973
  H       0.109794      1.932358      8.108447
  H      -2.142996      6.033582      7.347049
  H      -1.089520      5.094630      6.285218
  H      -2.484888      4.201256      8.867855
  H      -0.727475      4.193798      8.571521
  H      -4.560543      1.308579      9.123669
  H      -4.299055      3.046537      8.854784
  H      -2.340545      0.745073      8.345023
  H      -2.147562      2.007863      9.600149
  C      -3.931696     -5.536402      1.366745
  C      -3.261984     -4.354620      2.016191
  O      -2.091573     -4.390297      2.375267
  C      -4.069800     -3.102953      2.234159
  C      -5.378097     -2.932005      1.752034
  C      -6.072764     -1.748156      1.990124
  C      -5.465290     -0.738183      2.721667
  F      -6.169698      0.384533      2.941963
  C      -4.153993     -0.869842      3.241595
  C      -3.522279      0.132502      4.084600
  O      -4.126654      1.196187      4.412541
  C      -2.155301     -0.065578      4.661953
  C      -3.482440     -2.075539      2.966548
  C      -4.781268     11.019108      0.511996
  C      -3.956233     10.018633      1.285297
  O      -2.753249      9.893264      1.085425
  C      -4.642637      9.173533      2.319781
  C      -6.020585      9.260913      2.583481
  C      -6.605186      8.447958      3.549103
  C      -5.809272      7.546925      4.246557
  F      -6.424430      6.779742      5.180877
  C      -4.427903      7.421691      4.023214
  C      -3.492840      6.471692      4.712180
  O      -2.291811      6.518722      4.482222
  C      -4.062562      5.461787      5.721105
  C      -3.874331      8.261214      3.045665
  C      -7.171368     -5.874553      4.172973
  C      -6.213791     -4.838769      4.711137
  O      -5.006540     -5.053467      4.760324
  C      -6.770133     -3.528333      5.179967
  C      -8.123178     -3.180926      5.020419
  C      -8.587798     -1.938565      5.438267
  C      -7.692896     -1.043953      6.013531
  F      -8.184790      0.150246      6.416030
  C      -6.333575     -1.344923      6.202643
  C      -5.303160     -0.414186      6.768285
  O      -4.206449     -0.845983      7.106399
  C      -5.608873      1.086717      6.842543
  C      -5.903493     -2.610103      5.778001
  H      -3.206549     -6.349293      1.258982
  H      -4.771992     -5.876431      1.991345
  H      -4.338901     -5.271806      0.379136
  H      -5.865261     -3.724987      1.184346
  H      -7.086161     -1.593718      1.619373
  H      -1.419244     -0.230009      3.848096
  H      -2.166207     -1.002429      5.255370
  H      -2.471624     -2.248182      3.337319
  H      -5.250017     11.746277      1.193002
  H      -5.594729     10.517034     -0.033933
  H      -4.135523     11.546749     -0.197273
  H      -6.647740      9.965189      2.036608
  H      -7.670713      8.499344      3.773900
  H      -4.514209      6.055603      6.541902
  H      -4.905042      4.936919      5.245726
  H      -2.804141      8.191140      2.847093
  H      -7.962908     -6.098643      4.903561
  H      -6.619259     -6.789919      3.935914
  H      -7.668747     -5.502273      3.263352
  H      -8.824975     -3.879684      4.564984
  H      -9.633410     -1.649724      5.330296
  H      -6.368807      1.244309      7.629874
  H      -6.098536      1.379283      5.902199
  H      -4.853835     -2.875921      5.907894
  N      -2.904176      3.448465      4.011022
  N      -3.468660      3.974929      3.072281
  H      -2.778381      4.303515      2.355607
89
Coordinates from ORCA-job orca E -6561.475860207098
  N      -1.818992      1.061294      5.494282
  Mo     -3.143326      2.517975      5.730365
  N      -4.449992      1.902467      7.073255
  C      -4.048592      2.039744      8.476014
  C      -2.551521      1.798284      8.587085
  N      -1.843396      2.660937      7.586440
  C      -0.510724      2.111500      7.207589
  C      -0.706732      0.841809      6.399668
  C      -1.723947      4.063113      8.088878
  C      -1.974287      5.015822      6.933487
  N      -3.144311      4.502030      6.240795
  H       0.222654      0.612184      5.846951
  H      -0.905229     -0.028163      7.056229
  H      -0.017619      2.876515      6.591631
  H       0.103196      1.936904      8.106389
  H      -2.149514      6.036970      7.309274
  H      -1.101298      5.076263      6.261454
  H      -2.493555      4.213097      8.856339
  H      -0.737308      4.207350      8.554819
  H      -4.573156      1.310448      9.112707
  H      -4.312868      3.048428      8.846568
  H      -2.350404      0.749651      8.340513
  H      -2.163592      2.010566      9.597167
  C      -3.920071     -5.566970      1.401788
  C      -3.245791     -4.376031      2.029051
  O      -2.070996     -4.404555      2.374445
  C      -4.049579     -3.118962      2.228848
  C      -5.356448     -2.950529      1.742178
  C      -6.051321     -1.764690      1.970673
  C      -5.446096     -0.751483      2.700171
  F      -6.152060      0.370875      2.914477
  C      -4.136550     -0.880274      3.223981
  C      -3.511143      0.123171      4.070161
  O      -4.120488      1.184579      4.395720
  C      -2.145859     -0.066915      4.652335
  C      -3.463076     -2.086168      2.954555
  C      -4.774431     11.048826      0.536783
  C      -3.956098     10.025577      1.286530
  O      -2.762118      9.870267      1.056587
  C      -4.638742      9.192189      2.333623
  C      -6.008354      9.310914      2.626774
  C      -6.591902      8.509525      3.602600
  C      -5.801965      7.588543      4.280932
  F      -6.413420      6.833272      5.226440
  C      -4.428496      7.432254      4.028493
  C      -3.503404      6.460315      4.700067
  O      -2.303815      6.488567      4.461991
  C      -4.078105      5.453664      5.712664
  C      -3.876380      8.260786      3.040999
  C      -7.179416     -5.889446      4.196188
  C      -6.223462     -4.854046      4.737675
  O      -5.016787     -5.070001      4.792988
  C      -6.778892     -3.538324      5.194038
  C      -8.131566     -3.191839      5.029607
  C      -8.595491     -1.944249      5.432830
  C      -7.699403     -1.043738      5.998036
  F      -8.189947      0.155920      6.384424
  C      -6.340549     -1.344046      6.192222
  C      -5.308041     -0.408900      6.748661
  O      -4.203680     -0.836429      7.065421
  C      -5.616964      1.091137      6.826374
  C      -5.912206     -2.614479      5.782201
  H      -3.196180     -6.382159      1.303007
  H      -4.758986     -5.896085      2.034334
  H      -4.330763     -5.317247      0.411515
  H      -5.842652     -3.747863      1.179557
  H      -7.064082     -1.612234      1.597536
  H      -1.406553     -0.220485      3.839356
  H      -2.149493     -1.006402      5.241137
  H      -2.453484     -2.257171      3.329727
  H      -5.209480     11.784475      1.230937
  H      -5.613016     10.569703      0.008397
  H      -4.132648     11.563322     -0.185665
  H      -6.629888     10.031327      2.094589
  H      -7.650910      8.585444      3.850014
  H      -4.523966      6.046283      6.537023
  H      -4.923302      4.931372      5.238670
  H      -2.812307      8.167421      2.819990
  H      -7.976906     -6.110434      4.921282
  H      -6.627327     -6.806452      3.965422
  H      -7.670611     -5.519355      3.282183
  H      -8.833075     -3.894960      4.580363
  H      -9.640510     -1.655487      5.319533
  H      -6.376747      1.243678      7.614869
  H      -6.108059      1.388298      5.888234
  H      -4.862676     -2.880131      5.914625
  N      -2.913978      3.450660      3.997769
  N      -3.478476      3.964080      3.052644
  H      -2.789777      4.263272      2.318469
89
Coordinates from ORCA-job orca E -6561.475944113903
  N      -1.823693      1.071184      5.502871
  Mo     -3.147321      2.524641      5.758259
  N      -4.444404      1.896381      7.105456
  C      -4.033659      2.022111      8.506590
  C      -2.535283      1.783892      8.604297
  N      -1.837581      2.655955      7.603784
  C      -0.505873      2.112785      7.212132
  C      -0.705542      0.846711      6.399687
  C      -1.717517      4.053801      8.118676
  C      -1.972391      5.018094      6.974429
  N      -3.142421      4.510796      6.277879
  H       0.220234      0.620646      5.839568
  H      -0.898908     -0.026714      7.053282
  H      -0.019907      2.882233      6.595953
  H       0.114999      1.935891      8.105609
  H      -2.151426      6.033528      7.364453
  H      -1.101232      5.091647      6.301456
  H      -2.485552      4.195924      8.889152
  H      -0.729984      4.193927      8.583822
  H      -4.551689      1.285209      9.139803
  H      -4.298594      3.026453      8.888197
  H      -2.333582      0.737508      8.349051
  H      -2.139142      1.991119      9.612198
  C      -3.935802     -5.520833      1.356899
  C      -3.261910     -4.336891      1.997792
  O      -2.092229     -4.374910      2.359034
  C      -4.067218     -3.083623      2.214944
  C      -5.374453     -2.910428      1.731048
  C      -6.069795     -1.727575      1.972779
  C      -5.464392     -0.721641      2.712091
  F      -6.169907      0.398820      2.937454
  C      -4.154046     -0.855349      3.232960
  C      -3.525452      0.141723      4.084549
  O      -4.134801      1.198713      4.423769
  C      -2.155741     -0.051054      4.655623
  C      -3.480884     -2.058729      2.951850
  C      -4.776560     10.952313      0.461987
  C      -3.956331      9.950752      1.238556
  O      -2.762119      9.791570      1.012333
  C      -4.638549      9.139238      2.302738
  C      -6.010046      9.256581      2.587412
  C      -6.592768      8.475182      3.579841
  C      -5.800272      7.575403      4.283127
  F      -6.411575      6.839069      5.243808
  C      -4.424763      7.422218      4.040616
  C      -3.495269      6.472742      4.738542
  O      -2.294990      6.504932      4.504104
  C      -4.071494      5.467985      5.751665
  C      -3.873594      8.229976      3.035641
  C      -7.160621     -5.867446      4.156314
  C      -6.207775     -4.837772      4.713844
  O      -5.000650     -5.051510      4.767569
  C      -6.766227     -3.527505      5.181917
  C      -8.118861     -3.180785      5.017880
  C      -8.585674     -1.938641      5.434420
  C      -7.692273     -1.043515      6.012098
  F      -8.185145      0.150761      6.412245
  C      -6.333466     -1.344226      6.205652
  C      -5.303920     -0.414023      6.775180
  O      -4.199571     -0.843402      7.089463
  C      -5.612436      1.085832      6.860457
  C      -5.902052     -2.609057      5.782169
  H      -3.214381     -6.338227      1.258533
  H      -4.781652     -5.851556      1.979057
  H      -4.336856     -5.262079      0.365072
  H      -5.860314     -3.701338      1.159232
  H      -7.082621     -1.571534      1.601321
  H      -1.422298     -0.198602      3.836195
  H      -2.154441     -0.994876      5.237632
  H      -2.470837     -2.232953      3.324178
  H      -5.218203     11.701703      1.136909
  H      -5.610511     10.456834     -0.058617
  H      -4.134335     11.452817     -0.269832
  H      -6.633757      9.959915      2.035397
  H      -7.653215      8.550381      3.821120
  H      -4.509095      6.065515      6.576925
  H      -4.922883      4.951316      5.282697
  H      -2.808016      8.138019      2.821475
  H      -7.960529     -6.097739      4.875692
  H      -6.606718     -6.781022      3.916510
  H      -7.648596     -5.486664      3.244980
  H      -8.818403     -3.879797      4.559271
  H      -9.630970     -1.650409      5.322488
  H      -6.368754      1.235223      7.652903
  H      -6.107691      1.386524      5.925679
  H      -4.852726     -2.875144      5.914927
  N      -2.929224      3.462054      4.029652
  N      -3.505974      3.984469      3.096573
  H      -2.826374      4.304914      2.364003
89
Coordinates from ORCA-job orca E -6561.475968642229
  N      -1.826308      1.073628      5.508734
  Mo     -3.148512      2.527307      5.767563
  N      -4.443480      1.893489      7.114704
  C      -4.030558      2.011794      8.516020
  C      -2.531533      1.777344      8.609102
  N      -1.838535      2.654313      7.609229
  C      -0.506054      2.115094      7.214941
  C      -0.705241      0.849308      6.401881
  C      -1.719205      4.050040      8.130212
  C      -1.970969      5.019782      6.990233
  N      -3.138889      4.516579      6.287943
  H       0.219149      0.625785      5.838514
  H      -0.895149     -0.025274      7.055043
  H      -0.023269      2.886379      6.598547
  H       0.116200      1.939118      8.107535
  H      -2.153352      6.032107      7.387270
  H      -1.098515      5.100203      6.319962
  H      -2.489765      4.189077      8.898750
  H      -0.733051      4.187375      8.598972
  H      -4.545150      1.268874      9.144942
  H      -4.298408      3.012702      8.904477
  H      -2.328125      0.732271      8.349799
  H      -2.132364      1.983152      9.616010
  C      -3.944515     -5.505602      1.340475
  C      -3.272543     -4.329931      1.998551
  O      -2.103454     -4.371398      2.361034
  C      -4.076088     -3.076008      2.218732
  C      -5.382033     -2.899389      1.732699
  C      -6.075992     -1.716179      1.975831
  C      -5.470111     -0.712477      2.717774
  F      -6.173720      0.409137      2.943535
  C      -4.160504     -0.849237      3.239849
  C      -3.530109      0.146788      4.091480
  O      -4.138742      1.203204      4.433324
  C      -2.159343     -0.046743      4.660040
  C      -3.489255     -2.053709      2.958876
  C      -4.784243     10.920140      0.434390
  C      -3.964792      9.916622      1.209259
  O      -2.773236      9.749083      0.975228
  C      -4.642165      9.120368      2.287865
  C      -6.011151      9.245907      2.580982
  C      -6.589447      8.478033      3.586520
  C      -5.795116      7.583476      4.294314
  F      -6.401964      6.861194      5.268663
  C      -4.422010      7.423064      4.043927
  C      -3.490008      6.478550      4.745992
  O      -2.289100      6.518047      4.516196
  C      -4.065310      5.477660      5.763240
  C      -3.875086      8.217383      3.026192
  C      -7.150032     -5.862543      4.141648
  C      -6.199105     -4.832170      4.700995
  O      -4.992205     -5.045761      4.759862
  C      -6.760268     -3.524482      5.173119
  C      -8.112958     -3.178194      5.008423
  C      -8.581537     -1.938117      5.429141
  C      -7.689826     -1.044535      6.011717
  F      -8.183759      0.147966      6.416086
  C      -6.331132     -1.345081      6.205934
  C      -5.302491     -0.415344      6.777524
  O      -4.202192     -0.846839      7.102913
  C      -5.611996      1.084068      6.867909
  C      -5.897978     -2.607881      5.778664
  H      -3.224958     -6.324515      1.241272
  H      -4.797592     -5.839358      1.950820
  H      -4.335162     -5.235913      0.347422
  H      -5.867683     -3.687627      1.157118
  H      -7.087668     -1.557660      1.602311
  H      -1.427477     -0.191671      3.838575
  H      -2.155947     -0.991922      5.239802
  H      -2.480070     -2.230035      3.332365
  H      -5.217764     11.674394      1.109075
  H      -5.623842     10.427243     -0.079501
  H      -4.143798     11.414158     -0.303365
  H      -6.636349      9.945058      2.025454
  H      -7.647735      8.559972      3.834830
  H      -4.493526      6.081109      6.589216
  H      -4.922928      4.965295      5.301559
  H      -2.811292      8.119513      2.805891
  H      -7.951030     -6.093539      4.859499
  H      -6.594769     -6.775550      3.902839
  H      -7.636321     -5.481892      3.229416
  H      -8.811317     -3.875954      4.546160
  H      -9.626938     -1.650440      5.316926
  H      -6.368345      1.231310      7.660839
  H      -6.106752      1.387286      5.933795
  H      -4.848671     -2.873540      5.911970
  N      -2.924442      3.459520      4.037012
  N      -3.497309      3.989114      3.105272
  H      -2.817195      4.302490      2.371086
89
Coordinates from ORCA-job orca E -6561.475990997906
  N      -1.829422      1.077672      5.512604
  Mo     -3.153084      2.528985      5.778384
  N      -4.443787      1.891860      7.127703
  C      -4.028282      2.003566      8.528442
  C      -2.528392      1.771474      8.616514
  N      -1.839948      2.652941      7.617832
  C      -0.507260      2.118147      7.218290
  C      -0.704885      0.854422      6.401448
  C      -1.723161      4.047366      8.142667
  C      -1.976074      5.018970      7.004786
  N      -3.143882      4.516486      6.300695
  H       0.218767      0.636097      5.834781
  H      -0.889599     -0.022999      7.052320
  H      -0.027910      2.892734      6.603389
  H       0.117709      1.940623      8.108699
  H      -2.158896      6.030807      7.402513
  H      -1.103304      5.100338      6.334919
  H      -2.493796      4.182895      8.911806
  H      -0.737207      4.185222      8.611824
  H      -4.539527      1.255988      9.154539
  H      -4.297611      3.001569      8.923432
  H      -2.323759      0.727618      8.353193
  H      -2.126945      1.974492      9.623072
  C      -3.945360     -5.489445      1.322380
  C      -3.272689     -4.315124      1.982259
  O      -2.102804     -4.356808      2.342126
  C      -4.076781     -3.062609      2.207708
  C      -5.383368     -2.885330      1.723633
  C      -6.078349     -1.703908      1.972637
  C      -5.472901     -0.702948      2.718636
  F      -6.177981      0.416462      2.950562
  C      -4.162583     -0.840453      3.238674
  C      -3.532946      0.152889      4.094063
  O      -4.143606      1.206234      4.441075
  C      -2.160797     -0.039566      4.659404
  C      -3.490227     -2.042757      2.951507
  C      -4.784243     10.878584      0.403503
  C      -3.967158      9.873984      1.179417
  O      -2.780817      9.689166      0.932276
  C      -4.641152      9.096381      2.273660
  C      -6.006379      9.237050      2.577306
  C      -6.582031      8.486708      3.597508
  C      -5.788810      7.594389      4.309326
  F      -6.392186      6.890151      5.298747
  C      -4.419285      7.419439      4.048792
  C      -3.489654      6.476779      4.755605
  O      -2.288531      6.512758      4.526720
  C      -4.067430      5.480845      5.777091
  C      -3.874911      8.196407      3.016482
  C      -7.145225     -5.857512      4.133036
  C      -6.195159     -4.827785      4.695211
  O      -4.988129     -5.040701      4.753455
  C      -6.757527     -3.521917      5.170967
  C      -8.110768     -3.176803      5.007653
  C      -8.580390     -1.938340      5.431894
  C      -7.689477     -1.045203      6.016518
  F      -8.184954      0.145390      6.424424
  C      -6.330370     -1.344608      6.209622
  C      -5.302218     -0.415951      6.783955
  O      -4.200683     -0.847465      7.105022
  C      -5.612481      1.082940      6.879280
  C      -5.896253     -2.605831      5.778484
  H      -3.226569     -6.308993      1.222853
  H      -4.799953     -5.823086      1.930652
  H      -4.333808     -5.217664      0.328965
  H      -5.868640     -3.671684      1.145135
  H      -7.090632     -1.544830      1.601008
  H      -1.430628     -0.178212      3.835235
  H      -2.152892     -0.987761      5.234184
  H      -2.480476     -2.219729      3.323247
  H      -5.204304     11.642852      1.075389
  H      -5.633286     10.389361     -0.098331
  H      -4.146106     11.359715     -0.344711
  H      -6.630613      9.934545      2.018601
  H      -7.637261      8.581066      3.854310
  H      -4.489043      6.088166      6.603627
  H      -4.929427      4.972380      5.319217
  H      -2.813843      8.087472      2.788243
  H      -7.946054     -6.091515      4.850118
  H      -6.589059     -6.769294      3.891623
  H      -7.632074     -5.474861      3.221907
  H      -8.808501     -3.874133      4.543813
  H      -9.626204     -1.651658      5.320916
  H      -6.368190      1.227247      7.673391
  H      -6.108326      1.389300      5.946831
  H      -4.846625     -2.870870      5.910859
  N      -2.931125      3.470414      4.051836
  N      -3.506166      4.002532      3.122837
  H      -2.826802      4.322840      2.390723
89
Coordinates from ORCA-job orca E -6561.476002548059
  N      -1.830490      1.077753      5.517176
  Mo     -3.152977      2.530650      5.782499
  N      -4.444869      1.893443      7.130551
  C      -4.029818      1.999496      8.532140
  C      -2.529591      1.768398      8.619822
  N      -1.840488      2.651665      7.623163
  C      -0.507619      2.117704      7.223008
  C      -0.704026      0.855601      6.403603
  C      -1.723992      4.045744      8.149021
  C      -1.973287      5.016877      7.010075
  N      -3.141859      4.516829      6.304996
  H       0.219463      0.640388      5.835497
  H      -0.886235     -0.023377      7.053052
  H      -0.028568      2.894059      6.610160
  H       0.117299      1.938119      8.113066
  H      -2.152642      6.030591      7.404150
  H      -1.099192      5.092625      6.341059
  H      -2.495823      4.181546      8.916883
  H      -0.738641      4.182579      8.619907
  H      -4.539965      1.247888      9.154243
  H      -4.300787      2.994889      8.932493
  H      -2.325269      0.725032      8.354374
  H      -2.128083      1.969335      9.626754
  C      -3.950202     -5.485247      1.319992
  C      -3.273208     -4.310368      1.974851
  O      -2.103485     -4.354041      2.334728
  C      -4.075051     -3.056280      2.199847
  C      -5.380657     -2.876482      1.714175
  C      -6.074666     -1.694738      1.964254
  C      -5.469429     -0.696079      2.713707
  F      -6.174290      0.422894      2.947498
  C      -4.159996     -0.836095      3.235020
  C      -3.531299      0.155063      4.093970
  O      -4.142389      1.207604      4.441782
  C      -2.160330     -0.037863      4.661388
  C      -3.488217     -2.038167      2.946040
  C      -4.794304     10.852020      0.386859
  C      -3.977780      9.843260      1.157869
  O      -2.797698      9.641908      0.894540
  C      -4.645366      9.080859      2.266942
  C      -6.006614      9.233732      2.582473
  C      -6.577082      8.498271      3.616376
  C      -5.782389      7.608731      4.330048
  F      -6.379999      6.919655      5.333402
  C      -4.416531      7.422425      4.058108
  C      -3.486351      6.483031      4.768493
  O      -2.284932      6.520911      4.542598
  C      -4.064871      5.485399      5.789135
  C      -3.877549      8.184269      3.011991
  C      -7.139545     -5.854621      4.130354
  C      -6.192061     -4.825308      4.697688
  O      -4.984961     -5.036880      4.758356
  C      -6.756363     -3.519058      5.170293
  C      -8.109273     -3.174287      5.002068
  C      -8.580067     -1.935254      5.423277
  C      -7.690968     -1.041209      6.009718
  F      -8.187393      0.150177      6.413806
  C      -6.332713     -1.340619      6.208189
  C      -5.306110     -0.412304      6.786066
  O      -4.204073     -0.844027      7.104769
  C      -5.615029      1.086827      6.879833
  C      -5.897581     -2.602235      5.779437
  H      -3.235519     -6.309263      1.227905
  H      -4.809151     -5.810399      1.926602
  H      -4.332710     -5.216724      0.323377
  H      -5.865923     -3.661206      1.133442
  H      -7.086234     -1.533806      1.591528
  H      -1.429509     -0.173539      3.837192
  H      -2.151898     -0.987700      5.233357
  H      -2.479133     -2.217147      3.318755
  H      -5.201480     11.622005      1.060043
  H      -5.652118     10.367961     -0.105058
  H      -4.159808     11.324912     -0.369695
  H      -6.631831      9.929022      2.022148
  H      -7.629047      8.602557      3.882506
  H      -4.478564      6.092596      6.619770
  H      -4.931500      4.981945      5.334643
  H      -2.819286      8.066777      2.774913
  H      -7.942770     -6.090729      4.844033
  H      -6.581588     -6.765478      3.889499
  H      -7.623483     -5.470975      3.218076
  H      -8.805508     -3.872129      4.536756
  H      -9.625470     -1.648594      5.308437
  H      -6.371367      1.232174      7.673151
  H      -6.108918      1.394673      5.946897
  H      -4.848385     -2.867231      5.915750
  N      -2.929920      3.472139      4.054941
  N      -3.506123      3.997039      3.122783
  H      -2.827953      4.313778      2.387560
89
Coordinates from ORCA-job orca E -6561.476009538782
  N      -1.833302      1.082308      5.519302
  Mo     -3.155722      2.534073      5.790093
  N      -4.445023      1.891586      7.138340
  C      -4.028410      1.993303      8.539730
  C      -2.527810      1.764082      8.624506
  N      -1.841423      2.650763      7.629028
  C      -0.508562      2.119120      7.225710
  C      -0.705188      0.858858      6.403309
  C      -1.725437      4.043374      8.158862
  C      -1.974387      5.017450      7.022480
  N      -3.143139      4.519401      6.316053
  H       0.217534      0.645893      5.833109
  H      -0.885533     -0.021859      7.050925
  H      -0.030756      2.897471      6.614440
  H       0.117475      1.937601      8.114590
  H      -2.153670      6.030188      7.419032
  H      -1.100267      5.094893      6.353738
  H      -2.497839      4.176791      8.926579
  H      -0.740392      4.178993      8.630730
  H      -4.536381      1.238340      9.159571
  H      -4.300703      2.986657      8.944247
  H      -2.322629      0.721708      8.355864
  H      -2.124700      1.963032      9.631186
  C      -3.955048     -5.469628      1.305709
  C      -3.278398     -4.297108      1.965277
  O      -2.107406     -4.340188      2.321002
  C      -4.080902     -3.044330      2.195392
  C      -5.387518     -2.864283      1.712497
  C      -6.082102     -1.683867      1.967097
  C      -5.476319     -0.686617      2.717985
  F      -6.181792      0.431072      2.956141
  C      -4.165699     -0.826914      3.236397
  C      -3.535978      0.162704      4.096416
  O      -4.146763      1.214527      4.447092
  C      -2.164107     -0.031316      4.661464
  C      -3.493501     -2.027728      2.943197
  C      -4.791619     10.821550      0.364213
  C      -3.977298      9.813589      1.138615
  O      -2.799378      9.604168      0.871868
  C      -4.643772      9.063534      2.256753
  C      -6.003832      9.222578      2.574390
  C      -6.573470      8.497715      3.616243
  C      -5.779118      7.612671      4.335847
  F      -6.375846      6.933780      5.346716
  C      -4.414362      7.421119      4.062452
  C      -3.484394      6.486310      4.779138
  O      -2.282720      6.524083      4.554615
  C      -4.064403      5.489663      5.799809
  C      -3.876078      8.172169      3.008225
  C      -7.132188     -5.854011      4.124518
  C      -6.185147     -4.823416      4.690270
  O      -4.977728     -5.033585      4.749669
  C      -6.750843     -3.519129      5.166578
  C      -8.104393     -3.175681      5.000543
  C      -8.576322     -1.938243      5.425124
  C      -7.687872     -1.044513      6.012999
  F      -8.185203      0.145455      6.420222
  C      -6.329152     -1.342721      6.209545
  C      -5.303308     -0.414268      6.788443
  O      -4.201660     -0.845784      7.108925
  C      -5.614383      1.084103      6.886353
  C      -5.892712     -2.602724      5.777329
  H      -3.240357     -6.293375      1.211258
  H      -4.814815     -5.796860      1.909990
  H      -4.336232     -5.197212      0.309600
  H      -5.873151     -3.647788      1.130412
  H      -7.094504     -1.522801      1.596655
  H      -1.434573     -0.164623      3.835670
  H      -2.154330     -0.982641      5.230929
  H      -2.483538     -2.206852      3.313467
  H      -5.194487     11.596590      1.034154
  H      -5.652191     10.337952     -0.123384
  H      -4.157075     11.287871     -0.396380
  H      -6.628912      9.914073      2.009225
  H      -7.624551      8.606845      3.883966
  H      -4.476467      6.098065      6.630360
  H      -4.932119      4.987818      5.345712
  H      -2.818652      8.050183      2.769692
  H      -7.933242     -6.091982      4.840051
  H      -6.573176     -6.763740      3.881809
  H      -7.618958     -5.470613      3.213659
  H      -8.800241     -3.873261      4.534234
  H      -9.622173     -1.652502      5.311926
  H      -6.370609      1.226520      7.680342
  H      -6.108895      1.393667      5.954319
  H      -4.843018     -2.866538      5.912049
  N      -2.933861      3.480133      4.064557
  N      -3.510855      4.009538      3.135416
  H      -2.833500      4.329129      2.400767
89
Coordinates from ORCA-job orca E -6561.476012653116
  N      -1.833997      1.082857      5.520910
  Mo     -3.155363      2.535143      5.791810
  N      -4.444766      1.890728      7.139640
  C      -4.028739      1.991720      8.541150
  C      -2.528211      1.762901      8.626171
  N      -1.842177      2.650044      7.630963
  C      -0.509160      2.118510      7.228030
  C      -0.706118      0.858495      6.405033
  C      -1.726240      4.042060      8.162351
  C      -1.972671      5.017236      7.026429
  N      -3.141085      4.520646      6.318571
  H       0.216475      0.645285      5.834726
  H      -0.886933     -0.022295      7.052419
  H      -0.030486      2.896964      6.617603
  H       0.116063      1.936213      8.117316
  H      -2.151494      6.029778      7.423705
  H      -1.097904      5.094647      6.358629
  H      -2.500432      4.175134      8.928333
  H      -0.742167      4.176505      8.636521
  H      -4.536404      1.235728      9.160015
  H      -4.301962      2.984502      8.946420
  H      -2.322679      0.720703      8.357149
  H      -2.124962      1.962022      9.632743
  C      -3.956686     -5.463474      1.299497
  C      -3.280144     -4.292037      1.961197
  O      -2.109178     -4.335442      2.316859
  C      -4.083310     -3.040194      2.194444
  C      -5.390181     -2.859858      1.712341
  C      -6.084994     -1.680047      1.968826
  C      -5.479125     -0.683448      2.720468
  F      -6.184699      0.433896      2.960207
  C      -4.168120     -0.824031      3.238017
  C      -3.537651      0.165240      4.097871
  O      -4.147182      1.218258      4.447618
  C      -2.166144     -0.030654      4.663559
  C      -3.495840     -2.024497      2.943407
  C      -4.793834     10.812407      0.357277
  C      -3.980242      9.802464      1.129877
  O      -2.804673      9.586884      0.857677
  C      -4.644813      9.057196      2.252320
  C      -6.004030      9.218378      2.572494
  C      -6.572122      8.496835      3.617531
  C      -5.776984      7.613161      4.337901
  F      -6.372096      6.937041      5.351738
  C      -4.413032      7.420199      4.062431
  C      -3.482161      6.486797      4.779943
  O      -2.279835      6.529752      4.559832
  C      -4.061998      5.490762      5.800846
  C      -3.876080      8.167686      3.005011
  C      -7.129007     -5.853273      4.122103
  C      -6.182305     -4.821609      4.686390
  O      -4.974380     -5.029763      4.742948
  C      -6.749003     -3.518561      5.164763
  C      -8.102912     -3.175935      5.000035
  C      -8.575631     -1.939497      5.426581
  C      -7.687655     -1.045874      6.015235
  F      -8.185621      0.143175      6.424517
  C      -6.328672     -1.343411      6.210688
  C      -5.303408     -0.414919      6.790383
  O      -4.202634     -0.846688      7.113731
  C      -5.614256      1.083487      6.887489
  C      -5.891255     -2.602410      5.776552
  H      -3.242788     -6.288073      1.206544
  H      -4.818697     -5.789841      1.900968
  H      -4.334469     -5.189823      0.302422
  H      -5.875820     -3.642582      1.129230
  H      -7.097575     -1.518778      1.598936
  H      -1.436431     -0.165276      3.838080
  H      -2.157896     -0.981799      5.233347
  H      -2.485523     -2.203688      3.312606
  H      -5.193761     11.588236      1.027998
  H      -5.656219     10.330307     -0.128650
  H      -4.159957     11.277174     -0.404817
  H      -6.629842      9.908574      2.006567
  H      -7.622588      8.607442      3.887043
  H      -4.474466      6.100045      6.630598
  H      -4.929463      4.988542      5.346773
  H      -2.819256      8.044181      2.764713
  H      -7.927562     -6.093202      4.839781
  H      -6.569036     -6.761804      3.877126
  H      -7.618866     -5.469857      3.212951
  H      -8.798542     -3.873409      4.533240
  H      -9.621751     -1.654286      5.314460
  H      -6.370994      1.226618      7.680868
  H      -6.107745      1.392681      5.954809
  H      -4.841245     -2.865299      5.910400
  N      -2.930289      3.482759      4.067636
  N      -3.504261      4.016454      3.139061
  H      -2.825131      4.337542      2.407017
89
Coordinates from ORCA-job orca E -6561.476015548588
  N      -1.832514      1.082853      5.521982
  Mo     -3.152869      2.536193      5.791586
  N      -4.444002      1.891813      7.137910
  C      -4.029449      1.992655      8.539908
  C      -2.529200      1.762819      8.626797
  N      -1.841289      2.649505      7.632553
  C      -0.508357      2.116777      7.230952
  C      -0.705759      0.857234      6.407282
  C      -1.724819      4.041389      8.164068
  C      -1.969395      5.016534      7.027615
  N      -3.138217      4.520917      6.319807
  H       0.217175      0.643206      5.837839
  H      -0.888146     -0.023527      7.054254
  H      -0.027926      2.894895      6.621499
  H       0.115608      1.933317      8.120894
  H      -2.146503      6.029696      7.423952
  H      -1.094298      5.091801      6.359985
  H      -2.499918      4.175133      8.929015
  H      -0.741216      4.175131      8.639418
  H      -4.538165      1.236859      9.158166
  H      -4.302651      2.985540      8.944904
  H      -2.324116      0.720485      8.357963
  H      -2.127154      1.961579      9.633929
  C      -3.956784     -5.461211      1.297973
  C      -3.279486     -4.289836      1.959053
  O      -2.107959     -4.333054      2.312883
  C      -4.082230     -3.037782      2.192653
  C      -5.389052     -2.856934      1.710623
  C      -6.083522     -1.677018      1.967543
  C      -5.477379     -0.680877      2.719549
  F      -6.182813      0.436407      2.960016
  C      -4.166388     -0.821972      3.237013
  C      -3.535748      0.166860      4.097280
  O      -4.144387      1.220814      4.445828
  C      -2.165169     -0.030742      4.664799
  C      -3.494400     -2.022485      2.941876
  C      -4.798182     10.805349      0.354614
  C      -3.984791      9.794013      1.125603
  O      -2.810407      9.575648      0.850474
  C      -4.647659      9.051963      2.251169
  C      -6.006548      9.213511      2.572492
  C      -6.573319      8.494231      3.619814
  C      -5.777071      7.612603      4.341452
  F      -6.370785      6.938385      5.357400
  C      -4.413265      7.419914      4.065328
  C      -3.481142      6.489237      4.784683
  O      -2.278800      6.533710      4.564865
  C      -4.060097      5.491032      5.803824
  C      -3.877628      8.164818      3.005398
  C      -7.131087     -5.852208      4.123074
  C      -6.183884     -4.819847      4.685229
  O      -4.975826     -5.027650      4.740472
  C      -6.750340     -3.516792      5.163843
  C      -8.104285     -3.174092      4.999736
  C      -8.576741     -1.937556      5.426298
  C      -7.688457     -1.043920      6.014449
  F      -8.186141      0.145227      6.423781
  C      -6.329450     -1.341632      6.209479
  C      -5.304065     -0.413348      6.789181
  O      -4.203496     -0.845433      7.112914
  C      -5.613895      1.085356      6.885042
  C      -5.892222     -2.600684      5.775262
  H      -3.243711     -6.286680      1.206403
  H      -4.819933     -5.785982      1.898644
  H      -4.332974     -5.187869      0.300172
  H      -5.874973     -3.639345      1.127309
  H      -7.096121     -1.515373      1.597852
  H      -1.434502     -0.166884      3.840442
  H      -2.159142     -0.981600      5.235106
  H      -2.484102     -2.202061      3.310940
  H      -5.197196     11.580872      1.026197
  H      -5.661123     10.323920     -0.131057
  H      -4.164689     11.270127     -0.407796
  H      -6.633242      9.902045      2.005499
  H      -7.623577      8.605041      3.890081
  H      -4.473070      6.098657      6.634547
  H      -4.927071      4.988574      5.349047
  H      -2.820985      8.041235      2.764395
  H      -7.928241     -6.092011      4.842378
  H      -6.571191     -6.760670      3.877664
  H      -7.622696     -5.469527      3.214570
  H      -8.800179     -3.871570      4.533322
  H      -9.622864     -1.652177      5.314566
  H      -6.371251      1.229506      7.677628
  H      -6.106182      1.394411      5.951678
  H      -4.842154     -2.863535      5.908703
  N      -2.926338      3.484556      4.067974
  N      -3.499064      4.017632      3.138360
  H      -2.818829      4.338260      2.407080
