86
Coordinates from ORCA-job orca E -6613.952603380529
  N      -3.588059      0.278792      4.753129
  Mo     -3.720432      2.385639      4.578805
  N      -5.063042      2.576509      6.211391
  C      -4.394221      3.027715      7.411886
  C      -3.087945      2.248149      7.632554
  N      -2.288002      2.071101      6.397248
  C      -1.781221      0.695166      6.314816
  C      -2.926384     -0.247052      5.931189
  C      -1.186335      3.053077      6.347964
  C      -1.771700      4.438298      6.006949
  N      -2.863329      4.110781      5.139127
  H      -2.521514     -1.250360      5.745999
  H      -3.659981     -0.330528      6.746108
  H      -1.027235      0.652471      5.522388
  H      -1.321227      0.374391      7.258110
  H      -2.114569      4.977053      6.900907
  H      -1.027049      5.067438      5.502986
  H      -0.629298      3.076662      7.292391
  H      -0.505487      2.758647      5.543264
  H      -5.031491      2.898823      8.298187
  H      -4.196294      4.105866      7.313922
  H      -3.356776      1.264954      8.024108
  H      -2.496043      2.758829      8.399949
  C      -4.247470      4.741648     -1.120267
  C      -4.418271      3.745660     -0.022438
  O      -4.303038      4.037597      1.167936
  C      -4.762014      2.352397     -0.387552
  C      -5.396973      1.975619     -1.575153
  C      -5.780156      0.659813     -1.755243
  C      -5.547613     -0.275906     -0.754820
  F      -5.999288     -1.524897     -0.941637
  C      -4.896178      0.067565      0.427126
  C      -4.647264     -0.864271      1.573735
  O      -4.696938     -2.083030      1.509365
  N      -4.391071     -0.113902      2.680005
  C      -3.866918     -0.564400      3.791580
  C      -4.489720      1.387074      0.573618
  C      -7.733799     10.260799     -0.422197
  C      -7.267763      8.918875      0.045159
  O      -7.475516      7.894693     -0.576015
  C      -6.510487      8.869504      1.335703
  C      -6.028972      9.998576      1.999741
  C      -5.325482      9.863532      3.183841
  C      -5.083900      8.601841      3.699560
  F      -4.419772      8.506230      4.867115
  C      -5.547454      7.452231      3.060654
  C      -5.294785      6.079959      3.545009
  O      -6.086579      5.151166      3.335806
  N      -4.118623      5.926017      4.227773
  C      -3.778441      4.703033      4.476618
  C      -6.271261      7.615032      1.885599
  C     -13.789886     -0.758606      4.175085
  C     -12.752158     -0.052959      4.990086
  O     -12.952225      0.337038      6.119866
  C     -11.412684      0.163532      4.347143
  C     -11.008395     -0.472213      3.174719
  C      -9.751285     -0.221870      2.653929
  C      -8.899418      0.650169      3.307138
  F      -7.679178      0.881552      2.730773
  C      -9.260956      1.302693      4.480306
  C      -8.416818      2.249173      5.272751
  O      -8.941749      3.161021      5.908322
  N      -7.077609      2.024886      5.236961
  C      -6.357289      2.509381      6.233320
  C     -10.535695      1.041494      4.974488
  H      -5.225884      4.985774     -1.533378
  H      -3.801353      5.652580     -0.729852
  H      -3.635808      4.325788     -1.916312
  H      -5.615835      2.700836     -2.341640
  H      -6.280882      0.343546     -2.656605
  H      -3.609860     -1.629319      3.906176
  H      -3.946399      1.658019      1.463774
  H      -8.301775     10.755660      0.361160
  H      -6.872211     10.878250     -0.667358
  H      -8.349903     10.140982     -1.309209
  H      -6.196343     10.985485      1.601247
  H      -4.956673     10.725557      3.716953
  H      -4.456833      3.888712      4.005913
  H      -6.648665      6.732740      1.387928
  H     -14.738561     -0.736622      4.704319
  H     -13.490592     -1.794095      4.026464
  H     -13.893672     -0.285460      3.202412
  H     -11.658033     -1.161912      2.662258
  H      -9.413447     -0.693691      1.744290
  H      -6.892378      2.808629      7.150022
  H     -10.848562      1.544218      5.878895
86
Coordinates from ORCA-job orca E -6613.976529111506
  N      -3.537936      0.213889      4.835054
  Mo     -3.701140      2.320163      4.650791
  N      -5.019701      2.512745      6.301002
  C      -4.347448      2.968703      7.517032
  C      -3.044605      2.190394      7.732932
  N      -2.243842      2.012365      6.476525
  C      -1.725959      0.622669      6.392681
  C      -2.864651     -0.325710      6.017037
  C      -1.139419      3.005972      6.397800
  C      -1.730087      4.385276      6.039907
  N      -2.836075      4.059075      5.179460
  H      -2.454357     -1.328421      5.824707
  H      -3.590702     -0.417101      6.841830
  H      -0.975673      0.588677      5.591920
  H      -1.251570      0.310535      7.337222
  H      -2.068429      4.937567      6.930702
  H      -0.988396      5.008868      5.519887
  H      -0.570012      3.039556      7.338625
  H      -0.467492      2.696644      5.587496
  H      -4.984878      2.835472      8.404888
  H      -4.143992      4.049150      7.427859
  H      -3.306618      1.200465      8.122420
  H      -2.443292      2.699675      8.499673
  C      -4.371957      4.937946     -1.131087
  C      -4.446404      3.938777     -0.012082
  O      -4.187376      4.245325      1.153376
  C      -4.859066      2.541691     -0.335479
  C      -5.598326      2.179995     -1.471852
  C      -6.022525      0.866865     -1.628496
  C      -5.725842     -0.081774     -0.650985
  F      -6.214324     -1.324014     -0.816176
  C      -4.981857      0.237647      0.490872
  C      -4.680166     -0.737188      1.610747
  O      -4.767234     -1.959903      1.494821
  N      -4.371506     -0.054189      2.761114
  C      -3.836791     -0.597022      3.830085
  C      -4.540962      1.559585      0.603400
  C      -7.650258     10.094274     -0.648463
  C      -7.188055      8.765363     -0.111529
  O      -7.379647      7.717050     -0.713142
  C      -6.466435      8.763537      1.205686
  C      -6.011803      9.928952      1.837950
  C      -5.335254      9.852221      3.048962
  C      -5.095721      8.610496      3.625344
  F      -4.463832      8.586815      4.815792
  C      -5.533702      7.420403      3.023088
  C      -5.293316      6.052584      3.560097
  O      -6.090571      5.133361      3.334784
  N      -4.105761      5.894113      4.257163
  C      -3.766825      4.665917      4.514789
  C      -6.230476      7.530342      1.818333
  C     -13.757257     -0.841128      4.071859
  C     -12.723113     -0.168666      4.937984
  O     -12.941747      0.127767      6.103479
  C     -11.389336      0.131216      4.311486
  C     -10.982324     -0.405911      3.082719
  C      -9.731048     -0.091891      2.567772
  C      -8.887729      0.747452      3.284054
  F      -7.692067      1.049468      2.715921
  C      -9.247790      1.303624      4.514260
  C      -8.400616      2.208944      5.362950
  O      -8.944772      3.067443      6.070662
  N      -7.050116      1.988787      5.299964
  C      -6.336201      2.438681      6.316213
  C     -10.518214      0.980278      4.999859
  H      -5.390996      5.209161     -1.441331
  H      -3.862701      5.843992     -0.790353
  H      -3.857284      4.509456     -1.998568
  H      -5.862295      2.919432     -2.225001
  H      -6.604045      0.561990     -2.496303
  H      -3.600631     -1.675562      3.890805
  H      -3.930511      1.822912      1.457150
  H      -8.249183     10.624195      0.101569
  H      -6.779775     10.717080     -0.892633
  H      -8.241927      9.936478     -1.554624
  H      -6.179655     10.905689      1.389919
  H      -4.986436     10.747638      3.559460
  H      -4.471863      3.848407      4.054033
  H      -6.588940      6.618649      1.343948
  H     -14.709385     -0.883696      4.608646
  H     -13.433948     -1.863940      3.837900
  H     -13.882353     -0.298226      3.127922
  H     -11.631658     -1.071793      2.519016
  H      -9.391721     -0.486969      1.612224
  H      -6.869408      2.729524      7.239789
  H     -10.833081      1.409567      5.949025
86
Coordinates from ORCA-job orca E -6613.988916157918
  N      -3.530251      0.111298      4.909475
  Mo     -3.707486      2.187967      4.685819
  N      -4.975497      2.420201      6.338434
  C      -4.287415      2.899965      7.537819
  C      -2.995531      2.119456      7.746163
  N      -2.222162      1.914929      6.468566
  C      -1.704585      0.515262      6.400600
  C      -2.845027     -0.436981      6.075852
  C      -1.114458      2.905017      6.329947
  C      -1.700411      4.275151      5.954564
  N      -2.828951      3.942050      5.130392
  H      -2.442021     -1.443935      5.880875
  H      -3.551609     -0.519848      6.919799
  H      -0.974427      0.474651      5.579638
  H      -1.200780      0.228671      7.340742
  H      -2.015272      4.854289      6.838957
  H      -0.966967      4.879158      5.398239
  H      -0.519001      2.954877      7.256034
  H      -0.468820      2.563708      5.509311
  H      -4.915185      2.787458      8.436448
  H      -4.073344      3.977464      7.427671
  H      -3.248041      1.132243      8.154327
  H      -2.367958      2.636489      8.489609
  C      -4.138162      5.315537     -0.803438
  C      -4.212285      4.258047      0.271869
  O      -3.838503      4.492595      1.422103
  C      -4.759027      2.909083     -0.087745
  C      -5.577453      2.669626     -1.206182
  C      -6.112963      1.400472     -1.417889
  C      -5.845145      0.373923     -0.509537
  F      -6.435730     -0.817756     -0.729467
  C      -5.033037      0.565847      0.620970
  C      -4.770340     -0.504075      1.664973
  O      -4.940582     -1.711887      1.453564
  N      -4.390201      0.059611      2.865543
  C      -3.875224     -0.629525      3.861114
  C      -4.489326      1.848498      0.783516
  C      -7.740706      9.691150     -0.944299
  C      -7.267774      8.394506     -0.322467
  O      -7.468213      7.311023     -0.868869
  C      -6.535993      8.469802      0.987061
  C      -6.080452      9.680422      1.539043
  C      -5.386641      9.687505      2.747072
  C      -5.134214      8.482199      3.400178
  F      -4.485486      8.546029      4.581228
  C      -5.573863      7.247972      2.884087
  C      -5.326856      5.904890      3.496603
  O      -6.139054      4.991096      3.324902
  N      -4.116389      5.774715      4.184738
  C      -3.779890      4.550421      4.469042
  C      -6.286344      7.277358      1.679411
  C     -13.771224     -0.862518      4.060338
  C     -12.713578     -0.252349      4.957885
  O     -12.916010     -0.077887      6.158739
  C     -11.405429      0.134349      4.331035
  C     -11.034856     -0.274411      3.036246
  C      -9.804913      0.107715      2.507228
  C      -8.945163      0.888062      3.277826
  F      -7.790125      1.270927      2.702723
  C      -9.264977      1.315519      4.574723
  C      -8.383759      2.150694      5.466685
  O      -8.916134      2.946943      6.260915
  N      -7.027271      1.930511      5.338653
  C      -6.306387      2.350633      6.359458
  C     -10.517193      0.928419      5.071494
  H      -5.155161      5.686565     -1.024555
  H      -3.532179      6.160844     -0.453500
  H      -3.723065      4.902692     -1.736389
  H      -5.813217      3.473614     -1.908932
  H      -6.756953      1.190793     -2.276087
  H      -3.691954     -1.720217      3.836681
  H      -3.828685      2.021086      1.630309
  H      -8.339334     10.274204     -0.225885
  H      -6.872683     10.307400     -1.235324
  H      -8.339230      9.472279     -1.837674
  H      -6.260056     10.629544      1.027227
  H      -5.034372     10.619637      3.196606
  H      -4.517879      3.729042      4.044702
  H      -6.645321      6.331698      1.267208
  H     -14.707133     -0.975396      4.622669
  H     -13.441054     -1.856707      3.712978
  H     -13.940289     -0.235770      3.170258
  H     -11.701739     -0.893729      2.430637
  H      -9.495746     -0.184976      1.500364
  H      -6.820725      2.648262      7.292481
  H     -10.803546      1.259746      6.072215
86
Coordinates from ORCA-job orca E -6613.999958599181
  N      -3.472003      0.086585      5.015618
  Mo     -3.677279      2.130068      4.778981
  N      -4.925216      2.359371      6.413695
  C      -4.249510      2.845348      7.615163
  C      -2.961184      2.072678      7.826468
  N      -2.193598      1.873347      6.540681
  C      -1.658786      0.475681      6.474399
  C      -2.789140     -0.483478      6.162331
  C      -1.093584      2.871643      6.384253
  C      -1.684658      4.233028      6.006660
  N      -2.815631      3.896631      5.189696
  H      -2.385140     -1.488334      5.954656
  H      -3.489004     -0.576845      7.010762
  H      -0.934554      0.449507      5.647398
  H      -1.140802      0.203553      7.411844
  H      -1.997820      4.818120      6.888785
  H      -0.955275      4.835341      5.442204
  H      -0.491364      2.927215      7.306582
  H      -0.454615      2.522273      5.561351
  H      -4.883178      2.731357      8.510078
  H      -4.037055      3.923432      7.506101
  H      -3.200270      1.080012      8.231086
  H      -2.327093      2.589770      8.565426
  C      -4.497183      5.444412     -0.977434
  C      -4.419202      4.441029      0.153605
  O      -3.911910      4.747640      1.230298
  C      -4.978724      3.068681     -0.067753
  C      -5.896465      2.773366     -1.092272
  C      -6.432349      1.491775     -1.202197
  C      -6.061669      0.509480     -0.282537
  F      -6.651464     -0.697812     -0.405217
  C      -5.154489      0.753472      0.766330
  C      -4.807224     -0.296915      1.802093
  O      -4.992396     -1.504883      1.593694
  N      -4.365137      0.229732      3.004006
  C      -3.845011     -0.569806      3.923802
  C      -4.620011      2.049970      0.825062
  C      -7.527523      9.534721     -1.110329
  C      -7.074837      8.255162     -0.431896
  O      -7.243167      7.160302     -0.973345
  C      -6.411868      8.357930      0.907330
  C      -5.991068      9.586497      1.452460
  C      -5.350895      9.626331      2.690372
  C      -5.120306      8.434403      3.379163
  F      -4.521954      8.530034      4.584790
  C      -5.529022      7.184853      2.875213
  C      -5.302115      5.849167      3.519845
  O      -6.104075      4.935812      3.320112
  N      -4.102811      5.733689      4.239753
  C      -3.773130      4.509485      4.528334
  C      -6.187375      7.182924      1.638933
  C     -13.654759     -0.950311      3.873960
  C     -12.601873     -0.405947      4.824485
  O     -12.803313     -0.387308      6.041602
  C     -11.322626      0.104094      4.241333
  C     -10.963074     -0.132113      2.898377
  C      -9.758363      0.355590      2.397344
  C      -8.910311      1.069679      3.245939
  F      -7.791644      1.570467      2.706313
  C      -9.218152      1.323767      4.593539
  C      -8.337037      2.081068      5.553531
  O      -8.880047      2.777303      6.432166
  N      -6.972441      1.896951      5.381404
  C      -6.263029      2.281322      6.422692
  C     -10.447401      0.836606      5.059907
  H      -5.541714      5.792651     -1.094232
  H      -3.868832      6.313513     -0.742157
  H      -4.190757      4.994257     -1.936473
  H      -6.206086      3.545209     -1.804159
  H      -7.151236      1.237656     -1.986721
  H      -3.706758     -1.659792      3.818985
  H      -3.888783      2.272976      1.603811
  H      -8.167973     10.133613     -0.440319
  H      -6.652862     10.157425     -1.372443
  H      -8.077093      9.286596     -2.027895
  H      -6.154010     10.522971      0.910345
  H      -5.023722     10.570558      3.135630
  H      -4.527658      3.690986      4.109206
  H      -6.521056      6.225272      1.231768
  H     -14.574605     -1.165840      4.433895
  H     -13.296018     -1.883602      3.402903
  H     -13.867150     -0.233303      3.062842
  H     -11.622935     -0.698251      2.233887
  H      -9.460613      0.200180      1.356131
  H      -6.772496      2.559187      7.363912
  H     -10.725829      1.034659      6.098405
86
Coordinates from ORCA-job orca E -6614.009506096775
  N      -3.513452      0.004134      5.120704
  Mo     -3.724622      2.001881      4.767720
  N      -4.927436      2.327342      6.391063
  C      -4.240557      2.869648      7.558643
  C      -2.959247      2.098255      7.794541
  N      -2.219728      1.827155      6.503410
  C      -1.687902      0.423324      6.504900
  C      -2.828964     -0.543249      6.264617
  C      -1.117381      2.807389      6.264337
  C      -1.702390      4.148625      5.820655
  N      -2.852595      3.783960      5.041960
  H      -2.441883     -1.560995      6.089493
  H      -3.514270     -0.594806      7.127551
  H      -0.981118      0.357610      5.665995
  H      -1.148335      0.205712      7.443831
  H      -1.993219      4.787898      6.672518
  H      -0.976265      4.708819      5.210425
  H      -0.495532      2.908603      7.169696
  H      -0.500488      2.400219      5.451664
  H      -4.868506      2.808326      8.463008
  H      -4.019670      3.938372      7.392082
  H      -3.193447      1.127063      8.249764
  H      -2.302296      2.642674      8.492252
  C      -4.154464      5.534506     -0.845824
  C      -4.152788      4.540424      0.295294
  O      -3.619988      4.814394      1.366771
  C      -4.816473      3.218533      0.090241
  C      -5.749271      2.990759     -0.936268
  C      -6.381274      1.754899     -1.043981
  C      -6.083134      0.751762     -0.123097
  F      -6.757274     -0.409802     -0.251491
  C      -5.162290      0.930792      0.928541
  C      -4.891154     -0.142051      1.947927
  O      -5.133532     -1.333463      1.714919
  N      -4.405406      0.317036      3.162459
  C      -3.938557     -0.592315      4.023393
  C      -4.541575      2.183317      0.989371
  C      -7.683752      9.569652     -1.123949
  C      -7.220546      8.263063     -0.507361
  O      -7.441288      7.193552     -1.080896
  C      -6.495714      8.306829      0.795853
  C      -6.038101      9.515485      1.355514
  C      -5.348065      9.514258      2.564808
  C      -5.107353      8.300300      3.209281
  F      -4.463604      8.354522      4.393852
  C      -5.544752      7.070131      2.691060
  C      -5.312661      5.718146      3.304879
  O      -6.127916      4.818839      3.114774
  N      -4.112689      5.599672      4.024825
  C      -3.812709      4.381525      4.366761
  C      -6.251520      7.108887      1.482758
  C     -13.634570     -1.059783      3.891567
  C     -12.571879     -0.536219      4.843700
  O     -12.749470     -0.597568      6.062888
  C     -11.328182      0.046388      4.268543
  C     -11.000935     -0.096143      2.904456
  C      -9.827393      0.456405      2.400529
  C      -8.975263      1.142482      3.268986
  F      -7.892752      1.718897      2.733811
  C      -9.251489      1.300152      4.639060
  C      -8.357393      2.024717      5.609561
  O      -8.890554      2.668636      6.530025
  N      -6.991547      1.862065      5.392322
  C      -6.267585      2.260400      6.419241
  C     -10.451764      0.752457      5.107107
  H      -5.166565      5.964977     -0.966657
  H      -3.458072      6.350029     -0.615639
  H      -3.886726      5.056572     -1.801763
  H      -5.995438      3.780968     -1.650111
  H      -7.114935      1.552228     -1.827222
  H      -3.874689     -1.678069      3.861113
  H      -3.799768      2.361696      1.771680
  H      -8.279676     10.159831     -0.408668
  H      -6.815784     10.189086     -1.410037
  H      -8.280226      9.356112     -2.019046
  H      -6.215547     10.466742      0.848315
  H      -4.993547     10.439722      3.023977
  H      -4.601371      3.561752      4.005271
  H      -6.616502      6.168699      1.066929
  H     -14.528242     -1.335515      4.464460
  H     -13.264228     -1.951322      3.355823
  H     -13.894123     -0.308546      3.128019
  H     -11.664688     -0.638863      2.227323
  H      -9.557475      0.376303      1.344983
  H      -6.750601      2.571390      7.362693
  H     -10.706261      0.877554      6.161856
86
Coordinates from ORCA-job orca E -6614.015340544343
  N      -3.509335      0.014129      5.235365
  Mo     -3.731028      1.985100      4.820449
  N      -4.914333      2.353383      6.432327
  C      -4.226581      2.921190      7.585091
  C      -2.944631      2.154167      7.833590
  N      -2.218515      1.854214      6.541570
  C      -1.675496      0.455496      6.578789
  C      -2.819467     -0.518985      6.373480
  C      -1.120689      2.828758      6.264634
  C      -1.708918      4.156038      5.790801
  N      -2.863572      3.773591      5.026528
  H      -2.441610     -1.542428      6.214154
  H      -3.495190     -0.547651      7.244426
  H      -0.975520      0.372220      5.736481
  H      -1.125381      0.272602      7.518096
  H      -1.994402      4.818067      6.626463
  H      -0.985380      4.699993      5.163328
  H      -0.490820      2.954389      7.161051
  H      -0.511875      2.396392      5.459527
  H      -4.854742      2.882388      8.490413
  H      -4.004628      3.985093      7.392904
  H      -3.173468      1.192478      8.309912
  H      -2.277320      2.710304      8.511062
  C      -4.289435      5.225036     -1.243633
  C      -4.236396      4.357574     -0.005599
  O      -3.615067      4.713029      0.991073
  C      -4.958576      3.055601     -0.018761
  C      -5.962149      2.764214     -0.957143
  C      -6.640018      1.551346     -0.899837
  C      -6.308103      0.632469      0.091560
  F      -7.019348     -0.512906      0.115301
  C      -5.313739      0.880073      1.060172
  C      -5.002222     -0.111522      2.134022
  O      -5.261151     -1.311321      1.990403
  N      -4.430091      0.388675      3.298441
  C      -3.972289     -0.555567      4.145628
  C      -4.660413      2.110202      0.966445
  C      -7.589378      9.842410     -0.978879
  C      -7.115569      8.505447     -0.444347
  O      -7.301315      7.478053     -1.099856
  C      -6.425626      8.465582      0.873759
  C      -6.008993      9.638438      1.531415
  C      -5.350840      9.561773      2.754178
  C      -5.102208      8.308934      3.313985
  F      -4.492359      8.287886      4.517482
  C      -5.496597      7.112752      2.696451
  C      -5.256708      5.726127      3.224602
  O      -6.037162      4.822532      2.937182
  N      -4.089161      5.587133      3.986359
  C      -3.819820      4.366745      4.346340
  C      -6.172780      7.226639      1.477002
  C     -13.464805     -1.186186      3.689038
  C     -12.431322     -0.677775      4.679119
  O     -12.610208     -0.833119      5.888112
  C     -11.218325      0.004124      4.156571
  C     -10.885242     -0.017679      2.787994
  C      -9.740993      0.626749      2.331145
  C      -8.922411      1.284522      3.250982
  F      -7.871051      1.959915      2.764495
  C      -9.205075      1.318843      4.628237
  C      -8.344296      2.007715      5.651291
  O      -8.902318      2.572420      6.605203
  N      -6.973282      1.893666      5.432379
  C      -6.252427      2.290925      6.463592
  C     -10.376890      0.683636      5.048767
  H      -5.290088      5.682494     -1.341864
  H      -3.549487      6.027963     -1.149524
  H      -4.109345      4.641086     -2.158679
  H      -6.227316      3.488575     -1.729081
  H      -7.430092      1.300568     -1.608609
  H      -3.972434     -1.638727      3.973015
  H      -3.866375      2.344520      1.680187
  H      -8.214840     10.369938     -0.242225
  H      -6.729916     10.497720     -1.197045
  H      -8.157145      9.679380     -1.901465
  H      -6.195051     10.618927      1.090848
  H      -5.029029     10.455781      3.289939
  H      -4.627207      3.554517      4.009712
  H      -6.510350      6.313658      0.986392
  H     -14.341603     -1.544272      4.239711
  H     -13.052186     -2.017652      3.093873
  H     -13.762209     -0.400099      2.978059
  H     -11.523176     -0.537020      2.071451
  H      -9.469506      0.641919      1.274441
  H      -6.729106      2.605726      7.407985
  H     -10.636875      0.714804      6.108109
86
Coordinates from ORCA-job orca E -6614.017631337876
  N      -3.547708     -0.029957      5.254658
  Mo     -3.789331      1.932493      4.797959
  N      -4.929034      2.333463      6.437155
  C      -4.211006      2.919558      7.562198
  C      -2.915428      2.157477      7.786512
  N      -2.230368      1.837312      6.479553
  C      -1.672991      0.445540      6.534531
  C      -2.824004     -0.545611      6.374618
  C      -1.146695      2.811517      6.151989
  C      -1.755052      4.128361      5.664736
  N      -2.926919      3.725366      4.932703
  H      -2.453466     -1.571397      6.220641
  H      -3.474638     -0.555377      7.264318
  H      -0.994039      0.345784      5.678030
  H      -1.098042      0.292408      7.462451
  H      -2.022535      4.806098      6.492230
  H      -1.047780      4.663122      5.012198
  H      -0.492628      2.960289      7.026314
  H      -0.558132      2.364165      5.341209
  H      -4.815877      2.895208      8.483168
  H      -3.998219      3.980063      7.345203
  H      -3.129730      1.204844      8.284603
  H      -2.226676      2.723131      8.431845
  C      -4.321475      5.412666     -0.928949
  C      -4.195395      4.452860      0.228982
  O      -3.396085      4.648286      1.142390
  C      -5.065850      3.247689      0.249044
  C      -6.192299      3.120262     -0.577362
  C      -6.987671      1.983905     -0.500721
  C      -6.650361      0.975333      0.394354
  F      -7.472646     -0.089708      0.444106
  C      -5.536948      1.068177      1.252391
  C      -5.205641      0.000616      2.228335
  O      -5.551372     -1.169782      2.060293
  N      -4.513605      0.412936      3.364934
  C      -4.070317     -0.577691      4.187175
  C      -4.769776      2.226221      1.152681
  C      -7.301601      9.746067     -1.269895
  C      -6.879786      8.419612     -0.680697
  O      -7.025145      7.380995     -1.322002
  C      -6.280687      8.400563      0.680411
  C      -5.892654      9.575891      1.346384
  C      -5.309252      9.507691      2.604652
  C      -5.106264      8.262358      3.193594
  F      -4.564536      8.249289      4.429436
  C      -5.480045      7.065331      2.569070
  C      -5.281667      5.686872      3.124177
  O      -6.041946      4.776123      2.796811
  N      -4.137548      5.533557      3.901517
  C      -3.889831      4.310064      4.269428
  C      -6.082240      7.170942      1.313813
  C     -13.270532     -1.486237      3.592131
  C     -12.259840     -0.981603      4.600717
  O     -12.390489     -1.245294      5.792075
  C     -11.116593     -0.163228      4.114337
  C     -10.819382     -0.033175      2.747493
  C      -9.741440      0.737712      2.332973
  C      -8.951843      1.369680      3.290474
  F      -7.965693      2.177714      2.845766
  C      -9.199310      1.249809      4.667082
  C      -8.371250      1.900202      5.738340
  O      -8.938730      2.355194      6.738823
  N      -7.005034      1.869686      5.498438
  C      -6.257469      2.272875      6.511508
  C     -10.307049      0.493051      5.047699
  H      -5.258896      5.984402     -0.845567
  H      -3.482978      6.115251     -0.900994
  H      -4.348042      4.885686     -1.891083
  H      -6.457047      3.911252     -1.276311
  H      -7.872801      1.860494     -1.121625
  H      -4.149011     -1.652939      3.997421
  H      -3.887443      2.341693      1.782894
  H      -7.970498     10.290832     -0.590201
  H      -6.425102     10.387857     -1.439804
  H      -7.804287      9.567397     -2.224596
  H      -6.039024     10.549471      0.883051
  H      -5.008656     10.402954      3.145799
  H      -4.712335      3.509774      3.973176
  H      -6.399677      6.256210      0.815688
  H     -14.099753     -1.956855      4.127867
  H     -12.809352     -2.227793      2.923796
  H     -13.645816     -0.672199      2.957864
  H     -11.433503     -0.531128      1.999855
  H      -9.501641      0.871634      1.279534
  H      -6.708436      2.579166      7.470406
  H     -10.540503      0.405321      6.108142
86
Coordinates from ORCA-job orca E -6614.020989052163
  N      -3.653451      0.002579      5.158839
  Mo     -3.894431      1.989595      4.747107
  N      -5.026793      2.359750      6.412609
  C      -4.297137      2.930387      7.537924
  C      -2.998446      2.160731      7.735436
  N      -2.328375      1.862071      6.420036
  C      -1.769042      0.473507      6.451219
  C      -2.921746     -0.524142      6.268674
  C      -1.246644      2.842743      6.107308
  C      -1.858545      4.169718      5.648412
  N      -3.028739      3.777052      4.906969
  H      -2.547992     -1.544508      6.094090
  H      -3.571450     -0.549802      7.158662
  H      -1.088207      0.384704      5.595495
  H      -1.197000      0.309202      7.377815
  H      -2.127634      4.828704      6.489321
  H      -1.151827      4.721055      5.009784
  H      -0.588210      2.976997      6.980140
  H      -0.661176      2.411881      5.286127
  H      -4.892908      2.888033      8.463633
  H      -4.089622      3.994453      7.335555
  H      -3.215799      1.201766      8.218453
  H      -2.300636      2.710929      8.383169
  C      -3.968417      5.376250     -1.043068
  C      -3.989618      4.437336      0.136119
  O      -3.301314      4.638249      1.136387
  C      -4.869202      3.239568      0.076019
  C      -5.885360      3.098947     -0.879173
  C      -6.688728      1.966946     -0.878802
  C      -6.464428      0.971152      0.063318
  F      -7.271661     -0.103777      0.020215
  C      -5.464517      1.079298      1.046249
  C      -5.226647      0.009359      2.044147
  O      -5.507466     -1.168463      1.828210
  N      -4.588363      0.418106      3.216220
  C      -4.180708     -0.550723      4.093230
  C      -4.688997      2.235867      1.029987
  C      -7.106053      9.946045     -1.268718
  C      -6.719822      8.612747     -0.677894
  O      -6.816730      7.581854     -1.335883
  C      -6.204372      8.573701      0.718522
  C      -5.856006      9.729653      1.435488
  C      -5.338682      9.626497      2.719842
  C      -5.160040      8.367368      3.284598
  F      -4.677172      8.318740      4.543694
  C      -5.500555      7.189962      2.606230
  C      -5.321468      5.798183      3.120268
  O      -6.048947      4.887960      2.713242
  N      -4.210646      5.616221      3.923870
  C      -3.984253      4.379074      4.261450
  C      -6.041162      7.330825      1.329418
  C     -13.362589     -1.727680      4.014045
  C     -12.336728     -1.148090      4.960217
  O     -12.419996     -1.339201      6.166486
  C     -11.223350     -0.337918      4.387675
  C     -10.977586     -0.265901      3.009231
  C      -9.923461      0.495145      2.524113
  C      -9.109173      1.179317      3.419497
  F      -8.124346      1.954653      2.901814
  C      -9.311511      1.126124      4.804259
  C      -8.470931      1.838564      5.824027
  O      -9.011517      2.301934      6.833373
  N      -7.119473      1.848280      5.540078
  C      -6.346255      2.286625      6.519216
  C     -10.391550      0.371309      5.258315
  H      -4.903564      5.951330     -1.089045
  H      -3.135699      6.075364     -0.926016
  H      -3.878461      4.830483     -1.988838
  H      -6.059701      3.877412     -1.617435
  H      -7.491290      1.834382     -1.600253
  H      -4.272456     -1.626041      3.910787
  H      -3.891703      2.363090      1.759420
  H      -7.817850     10.475856     -0.623864
  H      -6.222346     10.589608     -1.370912
  H      -7.546001      9.782365     -2.255679
  H      -5.978016     10.714187      0.991439
  H      -5.067792     10.506120      3.299020
  H      -4.811512      3.601781      3.958221
  H      -6.334430      6.430533      0.793578
  H     -14.164887     -2.182602      4.600504
  H     -12.904183     -2.495819      3.376990
  H     -13.772264     -0.958403      3.348420
  H     -11.608533     -0.805382      2.307501
  H      -9.719720      0.575846      1.460032
  H      -6.778561      2.576466      7.491860
  H     -10.587814      0.331757      6.328304
86
Coordinates from ORCA-job orca E -6614.023485782170
  N      -3.677184     -0.005555      5.246461
  Mo     -3.874797      1.968405      4.789582
  N      -4.998991      2.392936      6.438432
  C      -4.264039      2.975517      7.557287
  C      -2.988607      2.184009      7.772951
  N      -2.321153      1.846157      6.460754
  C      -1.785886      0.444505      6.519039
  C      -2.948495     -0.532769      6.361287
  C      -1.219621      2.802671      6.129999
  C      -1.804917      4.128015      5.648245
  N      -2.975054      3.742595      4.907059
  H      -2.592161     -1.562437      6.198485
  H      -3.590435     -0.534466      7.258580
  H      -1.105961      0.327153      5.664386
  H      -1.217424      0.288562      7.451339
  H      -2.070984      4.805808      6.476853
  H      -1.085658      4.658045      5.004151
  H      -0.558796      2.940162      7.002261
  H      -0.641847      2.345343      5.316076
  H      -4.864286      2.960602      8.481464
  H      -4.032887      4.031911      7.337664
  H      -3.229331      1.236387      8.271213
  H      -2.279043      2.729909      8.414596
  C      -3.923601      5.235590     -1.250383
  C      -3.935264      4.367807     -0.012269
  O      -3.192587      4.608694      0.937104
  C      -4.871525      3.205409      0.038144
  C      -5.933826      3.060175     -0.868677
  C      -6.791422      1.968864     -0.773020
  C      -6.569715      1.012066      0.212891
  F      -7.422823     -0.029769      0.259019
  C      -5.522980      1.116266      1.149360
  C      -5.287232      0.050251      2.169543
  O      -5.630534     -1.120781      1.975449
  N      -4.604546      0.438559      3.323688
  C      -4.248655     -0.547795      4.193845
  C      -4.698499      2.240423      1.038830
  C      -7.256806     10.004718     -1.175322
  C      -6.823143      8.658663     -0.634391
  O      -6.924871      7.643685     -1.325567
  C      -6.260380      8.589098      0.745880
  C      -5.914549      9.735889      1.485339
  C      -5.352402      9.610418      2.753123
  C      -5.126038      8.337424      3.276728
  F      -4.600110      8.267154      4.517665
  C      -5.459353      7.167320      2.575471
  C      -5.231664      5.759643      3.035806
  O      -5.972092      4.858824      2.630652
  N      -4.128095      5.588613      3.868861
  C      -3.923810      4.354681      4.238970
  C      -6.047645      7.330576      1.318721
  C     -13.275350     -1.751177      3.865627
  C     -12.268214     -1.176926      4.843755
  O     -12.360691     -1.419935      6.047075
  C     -11.170306     -0.318773      4.310124
  C     -10.931497     -0.180156      2.930119
  C      -9.890842      0.621751      2.472954
  C      -9.082885      1.278980      3.399335
  F      -8.118989      2.084320      2.915948
  C      -9.275997      1.163715      4.785235
  C      -8.434613      1.850467      5.827731
  O      -8.986853      2.285782      6.851197
  N      -7.079505      1.871092      5.540279
  C      -6.329719      2.326950      6.525489
  C     -10.344437      0.368435      5.211487
  H      -4.842950      5.845122     -1.303895
  H      -3.060145      5.909932     -1.205875
  H      -3.887224      4.629413     -2.167945
  H      -6.106907      3.810268     -1.642958
  H      -7.634315      1.838304     -1.454068
  H      -4.411856     -1.620229      4.029182
  H      -3.860757      2.366334      1.727354
  H      -7.959662     10.504058     -0.490142
  H      -6.386754     10.672978     -1.286843
  H      -7.727163      9.862152     -2.155034
  H      -6.075697     10.733460      1.072039
  H      -5.083182     10.483566      3.350403
  H      -4.770210      3.589779      3.951854
  H      -6.344321      6.436235      0.770252
  H     -14.071550     -2.252395      4.428337
  H     -12.789743     -2.484047      3.199769
  H     -13.704681     -0.967119      3.222753
  H     -11.558486     -0.701341      2.204103
  H      -9.692307      0.752750      1.408533
  H      -6.777744      2.638055      7.485890
  H     -10.535112      0.278112      6.282655
86
Coordinates from ORCA-job orca E -6614.025696194174
  N      -3.734238     -0.016852      5.209804
  Mo     -3.937671      1.961457      4.757009
  N      -5.039941      2.390451      6.426678
  C      -4.289259      2.978607      7.532290
  C      -3.013501      2.181083      7.731974
  N      -2.366962      1.838993      6.411432
  C      -1.832191      0.438369      6.469801
  C      -2.996164     -0.544590      6.317649
  C      -1.267513      2.793961      6.065185
  C      -1.858538      4.119732      5.588107
  N      -3.031929      3.732525      4.850770
  H      -2.636116     -1.570766      6.146047
  H      -3.630770     -0.553030      7.220161
  H      -1.155165      0.317421      5.613759
  H      -1.261713      0.285061      7.400591
  H      -2.122998      4.794542      6.419084
  H      -1.143136      4.654155      4.943572
  H      -0.594794      2.932907      6.927631
  H      -0.701288      2.334860      5.244541
  H      -4.877518      2.966502      8.463900
  H      -4.060264      4.033572      7.305364
  H      -3.256541      1.235835      8.232862
  H      -2.292003      2.721324      8.364120
  C      -3.798608      5.346848     -1.090808
  C      -3.811482      4.410749      0.094409
  O      -3.010266      4.543430      1.018273
  C      -4.821191      3.311975      0.125509
  C      -5.910962      3.266729     -0.757940
  C      -6.832251      2.227431     -0.679962
  C      -6.647983      1.222633      0.264393
  F      -7.559459      0.231659      0.296239
  C      -5.577714      1.233076      1.178493
  C      -5.365987      0.118542      2.147214
  O      -5.753093     -1.031677      1.924424
  N      -4.649021      0.452695      3.294332
  C      -4.322116     -0.547611      4.162963
  C      -4.686490      2.304443      1.087180
  C      -7.084809     10.012527     -1.326296
  C      -6.698321      8.664632     -0.759871
  O      -6.797463      7.644110     -1.440824
  C      -6.181257      8.600404      0.638997
  C      -5.836728      9.746261      1.378452
  C      -5.311301      9.621404      2.661198
  C      -5.119606      8.350528      3.201113
  F      -4.626386      8.280539      4.455039
  C      -5.456731      7.181249      2.501667
  C      -5.261894      5.775610      2.978771
  O      -5.994829      4.878717      2.547616
  N      -4.171698      5.589907      3.822260
  C      -3.980857      4.351486      4.191343
  C      -6.007641      7.343925      1.228060
  C     -13.217558     -1.980842      3.970278
  C     -12.221055     -1.374524      4.937284
  O     -12.276322     -1.635791      6.137384
  C     -11.172946     -0.460444      4.394304
  C     -10.983894     -0.269750      3.013960
  C      -9.986057      0.581425      2.551956
  C      -9.170608      1.235074      3.472658
  F      -8.241676      2.082336      2.984663
  C      -9.318320      1.072871      4.858102
  C      -8.473889      1.757297      5.898938
  O      -9.008829      2.129522      6.954945
  N      -7.130089      1.829846      5.578605
  C      -6.364502      2.305856      6.544000
  C     -10.344229      0.227753      5.290836
  H      -4.683607      6.005579     -1.073413
  H      -2.897730      5.969000     -1.044836
  H      -3.829886      4.793416     -2.040471
  H      -6.055775      4.054620     -1.498250
  H      -7.697591      2.175872     -1.341613
  H      -4.536981     -1.610341      3.997552
  H      -3.829118      2.357027      1.759764
  H      -7.798699     10.531336     -0.669170
  H      -6.197536     10.659718     -1.413421
  H      -7.524760      9.871112     -2.319461
  H      -5.969208     10.742132      0.953537
  H      -5.043614     10.494277      3.257872
  H      -4.837008      3.602742      3.919623
  H      -6.305074      6.450281      0.679674
  H     -13.975726     -2.529982      4.539407
  H     -12.709481     -2.676345      3.283293
  H     -13.697975     -1.208733      3.351302
  H     -11.614268     -0.789094      2.291217
  H      -9.825004      0.749944      1.487374
  H      -6.798372      2.615874      7.510804
  H     -10.498645      0.098441      6.363068
86
Coordinates from ORCA-job orca E -6614.025597172251
  N      -3.763801     -0.006729      5.248683
  Mo     -3.962580      1.977357      4.784591
  N      -5.024202      2.428406      6.485170
  C      -4.245984      3.025756      7.567640
  C      -2.967445      2.219976      7.740623
  N      -2.354342      1.864386      6.407094
  C      -1.824367      0.463837      6.466886
  C      -2.995072     -0.519611      6.346127
  C      -1.257302      2.810470      6.024615
  C      -1.853811      4.133726      5.543947
  N      -3.039189      3.741270      4.825716
  H      -2.635892     -1.544779      6.170711
  H      -3.605697     -0.524183      7.265059
  H      -1.161824      0.328900      5.602028
  H      -1.241812      0.315426      7.390503
  H      -2.107944      4.813509      6.373535
  H      -1.146745      4.664768      4.887843
  H      -0.562585      2.956697      6.867638
  H      -0.714111      2.339722      5.195337
  H      -4.812305      3.021179      8.512537
  H      -4.020192      4.077874      7.326922
  H      -3.211768      1.280453      8.250964
  H      -2.227437      2.755360      8.354351
  C      -3.942160      5.270523     -1.010869
  C      -3.906409      4.288590      0.134316
  O      -3.046601      4.364210      1.012575
  C      -4.946631      3.220297      0.187990
  C      -6.079636      3.221851     -0.640013
  C      -7.034069      2.216959     -0.521609
  C      -6.842108      1.200136      0.407703
  F      -7.789654      0.247262      0.491118
  C      -5.726837      1.165945      1.263412
  C      -5.496069      0.048394      2.224373
  O      -5.905944     -1.097086      2.032043
  N      -4.736564      0.397044      3.333987
  C      -4.398679     -0.563997      4.242387
  C      -4.798513      2.198618      1.130112
  C      -7.054417     10.027709     -1.353780
  C      -6.706880      8.677784     -0.771910
  O      -6.865260      7.647541     -1.423294
  C      -6.153889      8.623999      0.614681
  C      -5.747452      9.768929      1.320982
  C      -5.191291      9.648820      2.590253
  C      -5.030410      8.383917      3.150837
  F      -4.505026      8.318775      4.391221
  C      -5.431406      7.215231      2.485451
  C      -5.271838      5.814833      2.987519
  O      -6.048752      4.933648      2.598208
  N      -4.170446      5.607468      3.807319
  C      -3.994632      4.366548      4.182766
  C      -6.009628      7.373483      1.223222
  C     -13.055544     -2.017296      3.712278
  C     -12.106465     -1.435750      4.737857
  O     -12.185249     -1.757612      5.920002
  C     -11.070136     -0.465594      4.272088
  C     -10.866547     -0.173803      2.912661
  C      -9.879616      0.726211      2.527579
  C      -9.088811      1.325997      3.503228
  F      -8.165200      2.221945      3.087477
  C      -9.253560      1.064630      4.870694
  C      -8.439044      1.687208      5.972004
  O      -8.996505      1.990873      7.037581
  N      -7.099399      1.819474      5.668181
  C      -6.340161      2.321622      6.628285
  C     -10.268404      0.172529      5.226855
  H      -4.817634      5.934560     -0.925009
  H      -3.032886      5.880448     -0.988545
  H      -4.026668      4.753940     -1.977170
  H      -6.236427      4.023536     -1.361392
  H      -7.934835      2.206950     -1.134673
  H      -4.664903     -1.622343      4.133607
  H      -3.909606      2.217083      1.761275
  H      -7.728107     10.584561     -0.687013
  H      -6.144265     10.634671     -1.475733
  H      -7.526436      9.887769     -2.331612
  H      -5.856483     10.760250      0.881455
  H      -4.876593     10.522350      3.160986
  H      -4.866494      3.636217      3.944884
  H      -6.354207      6.480946      0.701629
  H     -13.808745     -2.622703      4.227107
  H     -12.504918     -2.653737      3.002873
  H     -13.546058     -1.227059      3.126639
  H     -11.475996     -0.650259      2.145381
  H      -9.706897      0.971297      1.480590
  H      -6.776427      2.640365      7.590731
  H     -10.435560     -0.034635      6.284042
86
Coordinates from ORCA-job orca E -6614.027517570326
  N      -3.770195     -0.007893      5.202317
  Mo     -3.990866      1.969981      4.755964
  N      -5.053912      2.392222      6.462390
  C      -4.284417      2.996658      7.546097
  C      -3.000885      2.199178      7.716252
  N      -2.385755      1.858504      6.379609
  C      -1.842593      0.462419      6.430715
  C      -3.001793     -0.531824      6.293713
  C      -1.297656      2.818236      6.004059
  C      -1.908265      4.139103      5.537404
  N      -3.084513      3.742090      4.804995
  H      -2.628359     -1.548596      6.099910
  H      -3.613701     -0.561452      7.211137
  H      -1.172564      0.341792      5.569775
  H      -1.265731      0.311406      7.357481
  H      -2.178115      4.803315      6.374641
  H      -1.203511      4.689448      4.894963
  H      -0.602483      2.962866      6.846888
  H      -0.752906      2.359791      5.168996
  H      -4.852251      2.981992      8.490000
  H      -4.069176      4.051580      7.309065
  H      -3.241628      1.253447      8.216602
  H      -2.263541      2.731768      8.335395
  C      -3.831711      5.437463     -0.932045
  C      -3.792366      4.406249      0.169406
  O      -2.935228      4.449773      1.051781
  C      -4.826650      3.332741      0.174663
  C      -5.936689      3.347001     -0.683452
  C      -6.890635      2.338354     -0.609693
  C      -6.723544      1.310324      0.310929
  F      -7.666128      0.349812      0.348046
  C      -5.637176      1.266560      1.202165
  C      -5.444657      0.136385      2.157287
  O      -5.837966     -1.007177      1.926707
  N      -4.709964      0.457056      3.290823
  C      -4.408740     -0.533822      4.183617
  C      -4.702134      2.296383      1.104432
  C      -6.937269     10.003488     -1.457276
  C      -6.619148      8.658601     -0.847404
  O      -6.764256      7.621692     -1.491056
  C      -6.108957      8.617920      0.555005
  C      -5.710593      9.768026      1.257330
  C      -5.189093      9.658948      2.541962
  C      -5.054801      8.399775      3.121763
  F      -4.561190      8.345311      4.375406
  C      -5.452100      7.226614      2.462423
  C      -5.315679      5.830081      2.983402
  O      -6.093707      4.952607      2.589594
  N      -4.219703      5.618523      3.808131
  C      -4.042785      4.373306      4.168942
  C      -5.994445      7.374247      1.183037
  C     -13.169657     -2.109221      3.907627
  C     -12.184776     -1.532412      4.901899
  O     -12.227647     -1.856592      6.085367
  C     -11.161126     -0.565875      4.405379
  C     -11.018219     -0.252549      3.043236
  C     -10.041556      0.644403      2.627469
  C      -9.197900      1.218181      3.574506
  F      -8.278517      2.103999      3.128950
  C      -9.306191      0.940331      4.944554
  C      -8.452371      1.552348      6.021767
  O      -8.973063      1.822672      7.114475
  N      -7.126375      1.719187      5.672793
  C      -6.364730      2.244943      6.619655
  C     -10.311655      0.050896      5.332022
  H      -4.721936      6.079276     -0.832411
  H      -2.934876      6.062332     -0.869668
  H      -3.891639      4.962902     -1.921327
  H      -6.075482      4.159964     -1.395319
  H      -7.772078      2.335287     -1.249715
  H      -4.704311     -1.580791      4.050696
  H      -3.830465      2.307665      1.760091
  H      -7.627659     10.573496     -0.819680
  H      -6.019363     10.602532     -1.556819
  H      -7.378286      9.855148     -2.447944
  H      -5.797863     10.754296      0.802757
  H      -4.880713     10.536440      3.109552
  H      -4.913880      3.647719      3.919853
  H      -6.331329      6.478033      0.662562
  H     -13.903507     -2.717969      4.445359
  H     -12.644560     -2.740674      3.175099
  H     -13.682006     -1.316718      3.344433
  H     -11.668042     -0.708802      2.297607
  H      -9.915942      0.905264      1.578480
  H      -6.796652      2.555885      7.586259
  H     -10.435894     -0.168029      6.392485
86
Coordinates from ORCA-job orca E -6614.027983167121
  N      -3.829212      0.003600      5.200031
  Mo     -4.028097      1.975545      4.757878
  N      -5.078252      2.405050      6.465709
  C      -4.302251      3.004990      7.545711
  C      -3.029216      2.192422      7.714141
  N      -2.421726      1.844371      6.375473
  C      -1.896371      0.439907      6.422898
  C      -3.066401     -0.538186      6.285448
  C      -1.323717      2.790619      5.995242
  C      -1.919178      4.117952      5.532853
  N      -3.098640      3.736345      4.797534
  H      -2.706277     -1.558352      6.082631
  H      -3.674711     -0.567436      7.205241
  H      -1.227819      0.314075      5.561492
  H      -1.321292      0.278718      7.349423
  H      -2.184518      4.781722      6.372222
  H      -1.207823      4.663675      4.893650
  H      -0.622117      2.925438      6.834669
  H      -0.790298      2.325046      5.156598
  H      -4.868693      2.998655      8.490630
  H      -4.075247      4.056678      7.305294
  H      -3.281364      1.248546      8.212835
  H      -2.282653      2.713844      8.332218
  C      -3.686776      5.403822     -1.033277
  C      -3.716027      4.427976      0.119817
  O      -2.860438      4.466284      1.002809
  C      -4.798433      3.402570      0.159888
  C      -5.912637      3.446658     -0.692616
  C      -6.908716      2.481431     -0.592911
  C      -6.775575      1.461607      0.342880
  F      -7.756319      0.540280      0.400748
  C      -5.682913      1.382605      1.224740
  C      -5.523591      0.242559      2.177487
  O      -5.970261     -0.882061      1.944523
  N      -4.773360      0.526117      3.311996
  C      -4.501105     -0.490115      4.186652
  C      -4.711253      2.377420      1.108336
  C      -6.907588      9.996460     -1.481061
  C      -6.606159      8.655573     -0.851121
  O      -6.770348      7.611465     -1.480051
  C      -6.087010      8.626527      0.547904
  C      -5.661258      9.780131      1.229517
  C      -5.129651      9.680610      2.511508
  C      -5.011131      8.426656      3.107488
  F      -4.506146      8.381763      4.357175
  C      -5.434336      7.250829      2.468409
  C      -5.318291      5.857649      3.005141
  O      -6.104592      4.987975      2.613204
  N      -4.210168      5.635015      3.812670
  C      -4.051651      4.386928      4.168704
  C      -5.989173      7.390243      1.193590
  C     -13.090027     -2.270437      3.956069
  C     -12.116084     -1.661774      4.943927
  O     -12.132236     -2.001103      6.125126
  C     -11.137595     -0.651895      4.445078
  C     -11.035884     -0.310544      3.085082
  C     -10.101670      0.628511      2.663905
  C      -9.257519      1.216245      3.603238
  F      -8.382043      2.140138      3.153157
  C      -9.324498      0.911005      4.971050
  C      -8.469036      1.537913      6.038961
  O      -8.964168      1.720754      7.162244
  N      -7.147388      1.721560      5.678342
  C      -6.388837      2.247679      6.626904
  C     -10.289410     -0.020725      5.364139
  H      -4.554497      6.080933     -0.994958
  H      -2.768434      5.997856     -0.976478
  H      -3.737136      4.881727     -1.999713
  H      -6.021014      4.249865     -1.421629
  H      -7.793640      2.503113     -1.228725
  H      -4.844232     -1.522255      4.051686
  H      -3.830103      2.358681      1.751873
  H      -7.586832     10.587368     -0.849321
  H      -5.981511     10.581510     -1.594521
  H      -7.355761      9.839400     -2.467608
  H      -5.734869     10.761588      0.760866
  H      -4.800365     10.560977      3.063770
  H      -4.936973      3.678026      3.916675
  H      -6.348326      6.492683      0.690192
  H     -13.787867     -2.918608      4.496488
  H     -12.549052     -2.868244      3.205947
  H     -13.647037     -1.494651      3.410935
  H     -11.686371     -0.776939      2.345320
  H     -10.009279      0.912350      1.616728
  H      -6.820131      2.557412      7.594209
  H     -10.381786     -0.262479      6.423416
86
Coordinates from ORCA-job orca E -6614.029014840225
  N      -3.810988     -0.000100      5.197676
  Mo     -4.022211      1.969589      4.754748
  N      -5.069028      2.400741      6.468523
  C      -4.293441      3.017482      7.538612
  C      -3.016551      2.210693      7.710105
  N      -2.411336      1.855544      6.372798
  C      -1.883869      0.452678      6.428688
  C      -3.049765     -0.531790      6.290340
  C      -1.317850      2.803162      5.982602
  C      -1.920255      4.125059      5.513343
  N      -3.095350      3.733569      4.774465
  H      -2.680415     -1.549067      6.089603
  H      -3.660990     -0.565180      7.208094
  H      -1.210039      0.324112      5.571887
  H      -1.314309      0.295900      7.359424
  H      -2.194189      4.788587      6.350123
  H      -1.210160      4.674642      4.876182
  H      -0.612711      2.946244      6.817690
  H      -0.787125      2.334337      5.143957
  H      -4.856620      3.018133      8.485420
  H      -4.072280      4.067316      7.285511
  H      -3.267516      1.269503      8.214516
  H      -2.269775      2.737042      8.323745
  C      -3.656182      5.430059     -0.964441
  C      -3.671193      4.419189      0.158235
  O      -2.794569      4.421015      1.021901
  C      -4.768781      3.408746      0.193962
  C      -5.894552      3.483586     -0.641630
  C      -6.899234      2.526016     -0.550167
  C      -6.765609      1.484652      0.362112
  F      -7.755867      0.573307      0.415138
  C      -5.663666      1.376280      1.228549
  C      -5.502953      0.219812      2.163705
  O      -5.961201     -0.898592      1.923613
  N      -4.755983      0.498443      3.300334
  C      -4.486659     -0.505276      4.190491
  C      -4.681918      2.362791      1.119979
  C      -6.958445      9.962152     -1.502859
  C      -6.653096      8.625041     -0.867017
  O      -6.828468      7.576316     -1.484826
  C      -6.116671      8.605405      0.526341
  C      -5.672464      9.761432      1.191753
  C      -5.121868      9.668681      2.466371
  C      -5.003745      8.419083      3.071297
  F      -4.478715      8.380094      4.312932
  C      -5.447229      7.241485      2.449190
  C      -5.330252      5.851993      2.994692
  O      -6.150587      4.991938      2.652654
  N      -4.212362      5.631045      3.790565
  C      -4.051913      4.383776      4.149760
  C      -6.019795      7.373977      1.181492
  C     -13.142008     -2.215913      3.905945
  C     -12.160154     -1.646194      4.908874
  O     -12.186674     -2.008181      6.083056
  C     -11.160603     -0.645248      4.432715
  C     -11.059914     -0.264886      3.083058
  C     -10.106454      0.664388      2.684059
  C      -9.242299      1.202858      3.634583
  F      -8.344621      2.115417      3.204585
  C      -9.308524      0.859502      4.993092
  C      -8.435746      1.436641      6.075302
  O      -8.922721      1.600496      7.205502
  N      -7.124701      1.659406      5.701913
  C      -6.373148      2.213064      6.641023
  C     -10.292450     -0.061441      5.364277
  H      -4.527642      6.100070     -0.900653
  H      -2.739913      6.026374     -0.898311
  H      -3.711437      4.935276     -1.945213
  H      -6.003419      4.302261     -1.353391
  H      -7.791208      2.570708     -1.175043
  H      -4.846758     -1.534533      4.076117
  H      -3.792649      2.319456      1.750580
  H      -7.628944     10.558749     -0.866939
  H      -6.032108     10.543845     -1.630992
  H      -7.418620      9.800048     -2.483158
  H      -5.745179     10.739590      0.715779
  H      -4.776978     10.551369      3.005502
  H      -4.936819      3.677489      3.898765
  H      -6.390429      6.474236      0.690028
  H     -13.849604     -2.867596      4.429405
  H     -12.609091     -2.801596      3.140541
  H     -13.688173     -1.418333      3.381451
  H     -11.726316     -0.692343      2.333781
  H     -10.014107      0.977932      1.645200
  H      -6.808061      2.524454      7.606125
  H     -10.384172     -0.332166      6.416614
86
Coordinates from ORCA-job orca E -6614.029706197293
  N      -3.835208      0.010165      5.195928
  Mo     -4.051697      1.974561      4.751592
  N      -5.075696      2.413144      6.480283
  C      -4.288945      3.044249      7.532903
  C      -3.010003      2.237210      7.697470
  N      -2.420807      1.869453      6.356673
  C      -1.900306      0.464986      6.417535
  C      -3.070901     -0.516234      6.289737
  C      -1.329633      2.809809      5.944246
  C      -1.934054      4.128840      5.470901
  N      -3.113939      3.735124      4.738279
  H      -2.702465     -1.534111      6.090004
  H      -3.677627     -0.547009      7.210528
  H      -1.229595      0.327960      5.559707
  H      -1.329326      0.308949      7.347528
  H      -2.204984      4.795241      6.306316
  H      -1.226730      4.676303      4.829030
  H      -0.612050      2.958386      6.767692
  H      -0.812766      2.332480      5.101598
  H      -4.840697      3.056715      8.486303
  H      -4.070635      4.090484      7.263661
  H      -3.259900      1.300758      8.211362
  H      -2.254885      2.765486      8.299138
  C      -3.670590      5.449868     -0.875017
  C      -3.677455      4.401533      0.211999
  O      -2.787646      4.364847      1.061909
  C      -4.795102      3.413811      0.239965
  C      -5.928391      3.525088     -0.581949
  C      -6.950291      2.585386     -0.495861
  C      -6.829648      1.527766      0.399888
  F      -7.839866      0.638871      0.453518
  C      -5.721731      1.384682      1.252854
  C      -5.577011      0.224420      2.186576
  O      -6.023195     -0.895752      1.935520
  N      -4.808454      0.497376      3.307441
  C      -4.534699     -0.498500      4.205639
  C      -4.719183      2.350065      1.145860
  C      -6.892221      9.965364     -1.561186
  C      -6.617004      8.629602     -0.909690
  O      -6.822003      7.577639     -1.512425
  C      -6.075580      8.615912      0.482211
  C      -5.595031      9.769548      1.125716
  C      -5.041398      9.682955      2.399261
  C      -4.958175      8.441572      3.025850
  F      -4.429794      8.408375      4.266189
  C      -5.440501      7.267173      2.427486
  C      -5.361577      5.886498      3.001889
  O      -6.217953      5.048455      2.695514
  N      -4.227584      5.644777      3.771521
  C      -4.074813      4.395460      4.130288
  C      -6.012085      7.393022      1.158211
  C     -13.097944     -2.279113      3.846815
  C     -12.118697     -1.736477      4.866929
  O     -12.134305     -2.144651      6.025872
  C     -11.135908     -0.702999      4.426094
  C     -11.058892     -0.255571      3.095527
  C     -10.120884      0.702394      2.729583
  C      -9.247924      1.202365      3.693059
  F      -8.366118      2.144633      3.294256
  C      -9.290774      0.792092      5.034048
  C      -8.408302      1.323948      6.131361
  O      -8.874640      1.411397      7.279091
  N      -7.114902      1.611267      5.744896
  C      -6.370092      2.191407      6.674124
  C     -10.260126     -0.156420      5.372650
  H      -4.548580      6.109606     -0.791610
  H      -2.758114      6.049454     -0.790501
  H      -3.721612      4.984512     -1.870697
  H      -6.029583      4.357683     -1.278582
  H      -7.847660      2.659322     -1.110019
  H      -4.926844     -1.519059      4.120503
  H      -3.824400      2.277289      1.766057
  H      -7.545979     10.585234     -0.930158
  H      -5.952684     10.522930     -1.699347
  H      -7.359713      9.802828     -2.537947
  H      -5.641679     10.741200      0.633423
  H      -4.668433     10.564560      2.921110
  H      -4.968295      3.700402      3.884725
  H      -6.407840      6.495485      0.682367
  H     -13.787376     -2.968985      4.344917
  H     -12.560912     -2.816008      3.049363
  H     -13.665924     -1.468969      3.366501
  H     -11.732027     -0.652097      2.335380
  H     -10.047069      1.068547      1.706397
  H      -6.803452      2.498699      7.641108
  H     -10.332881     -0.479820      6.411459
86
Coordinates from ORCA-job orca E -6614.030381395052
  N      -3.871118      0.022632      5.184393
  Mo     -4.082954      1.981566      4.742498
  N      -5.096966      2.428426      6.475968
  C      -4.305936      3.069823      7.517312
  C      -3.029498      2.258502      7.686497
  N      -2.446252      1.875586      6.348294
  C      -1.940637      0.466655      6.417025
  C      -3.120089     -0.504429      6.286665
  C      -1.349981      2.803370      5.924466
  C      -1.945135      4.123104      5.442876
  N      -3.126342      3.734366      4.707947
  H      -2.758252     -1.525983      6.093287
  H      -3.733745     -0.526939      7.202938
  H      -1.266391      0.319275      5.563839
  H      -1.376598      0.307487      7.350616
  H      -2.214606      4.794513      6.274638
  H      -1.232672      4.663498      4.800873
  H      -0.627093      2.953382      6.743020
  H      -0.841020      2.315703      5.082840
  H      -4.854336      3.096701      8.472366
  H      -4.084105      4.111414      7.233851
  H      -3.283950      1.328121      8.209140
  H      -2.269720      2.787547      8.281509
  C      -3.628969      5.468852     -0.847889
  C      -3.646626      4.405775      0.224001
  O      -2.743551      4.329520      1.057175
  C      -4.787503      3.445814      0.253690
  C      -5.932760      3.597883     -0.545195
  C      -6.974354      2.680753     -0.455424
  C      -6.863718      1.606101      0.421670
  F      -7.893657      0.740598      0.479680
  C      -5.743935      1.422038      1.249848
  C      -5.608426      0.249943      2.170354
  O      -6.091400     -0.855862      1.925537
  N      -4.838972      0.510926      3.292138
  C      -4.586991     -0.480974      4.202277
  C      -4.719801      2.363761      1.137878
  C      -6.845732      9.976449     -1.595950
  C      -6.587658      8.642276     -0.934821
  O      -6.813895      7.588879     -1.527052
  C      -6.037602      8.631554      0.453547
  C      -5.528709      9.781933      1.080585
  C      -4.968730      9.698497      2.351457
  C      -4.908407      8.463091      2.991885
  F      -4.374039      8.432240      4.229809
  C      -5.419455      7.292818      2.410320
  C      -5.366854      5.919174      3.003956
  O      -6.251918      5.100592      2.731088
  N      -4.222291      5.660746      3.753261
  C      -4.083139      4.409634      4.110738
  C      -5.995669      7.415175      1.142959
  C     -13.070531     -2.370523      3.860529
  C     -12.091155     -1.831866      4.882316
  O     -12.091959     -2.259833      6.033939
  C     -11.125990     -0.777867      4.451483
  C     -11.071050     -0.301516      3.129958
  C     -10.148480      0.674277      2.772875
  C      -9.268968      1.164099      3.735594
  F      -8.401978      2.123340      3.344077
  C      -9.289935      0.724913      5.068076
  C      -8.397696      1.240595      6.164732
  O      -8.835493      1.265167      7.326829
  N      -7.122638      1.578995      5.763931
  C      -6.383561      2.180422      6.683813
  C     -10.243863     -0.241991      5.397771
  H      -4.503021      6.132756     -0.760991
  H      -2.711847      6.059486     -0.753859
  H      -3.679487      5.013997     -1.848612
  H      -6.027731      4.444197     -1.225739
  H      -7.880424      2.786665     -1.051535
  H      -5.007288     -1.491529      4.135575
  H      -3.814254      2.255423      1.736779
  H      -7.486307     10.611369     -0.966633
  H      -5.899013     10.518562     -1.744343
  H      -7.321332      9.812834     -2.568467
  H      -5.558372     10.748514      0.577605
  H      -4.574033     10.577902      2.860477
  H      -4.985227      3.728544      3.860209
  H      -6.411652      6.520627      0.678915
  H     -13.739551     -3.086208      4.349649
  H     -12.532881     -2.875279      3.043166
  H     -13.661431     -1.560762      3.408174
  H     -11.748937     -0.689703      2.369987
  H     -10.091046      1.062753      1.757059
  H      -6.815157      2.484025      7.652651
  H     -10.297951     -0.589048      6.429969
86
Coordinates from ORCA-job orca E -6614.031057341324
  N      -3.909731      0.030807      5.174410
  Mo     -4.115727      1.981398      4.735274
  N      -5.114630      2.439787      6.472806
  C      -4.317121      3.091067      7.501336
  C      -3.044392      2.274499      7.675496
  N      -2.469836      1.871785      6.340013
  C      -1.984109      0.456216      6.417488
  C      -3.176258     -0.499740      6.286270
  C      -1.366619      2.782312      5.901176
  C      -1.948131      4.103473      5.408576
  N      -3.134173      3.723127      4.675445
  H      -2.827912     -1.528061      6.103555
  H      -3.798306     -0.506168      7.197164
  H      -1.308625      0.295163      5.567726
  H      -1.425165      0.293529      7.353520
  H      -2.210399      4.784515      6.234775
  H      -1.229840      4.630715      4.762119
  H      -0.637185      2.933686      6.713910
  H      -0.867184      2.280625      5.061913
  H      -4.861015      3.135633      8.458481
  H      -4.089762      4.127041      7.201999
  H      -3.301707      1.352081      8.210933
  H      -2.278605      2.806226      8.260525
  C      -3.535583      5.482217     -0.831034
  C      -3.591679      4.425837      0.246328
  O      -2.689277      4.316071      1.075914
  C      -4.764035      3.504305      0.279932
  C      -5.913065      3.701424     -0.504134
  C      -6.981299      2.816046     -0.411919
  C      -6.895147      1.727663      0.451761
  F      -7.949755      0.892220      0.507806
  C      -5.772586      1.497914      1.263857
  C      -5.662101      0.312381      2.171659
  O      -6.182961     -0.775548      1.923046
  N      -4.875696      0.542064      3.289109
  C      -4.646711     -0.457966      4.198856
  C      -4.720632      2.409290      1.150084
  C      -6.844572      9.945333     -1.633793
  C      -6.592938      8.618663     -0.954739
  O      -6.837962      7.559094     -1.528710
  C      -6.026067      8.621220      0.426473
  C      -5.489020      9.772891      1.027593
  C      -4.913488      9.700955      2.292550
  C      -4.865892      8.474931      2.952149
  F      -4.316150      8.454168      4.183796
  C      -5.404112      7.304650      2.395874
  C      -5.367812      5.940377      3.011890
  O      -6.279512      5.139716      2.781788
  N      -4.209026      5.669483      3.735333
  C      -4.085704      4.417095      4.091667
  C      -5.996622      7.415970      1.135525
  C     -13.040399     -2.448949      3.858247
  C     -12.055977     -1.925310      4.883246
  O     -12.035659     -2.386929      6.021799
  C     -11.112324     -0.844644      4.471346
  C     -11.082460     -0.329643      3.163296
  C     -10.178738      0.669165      2.822127
  C      -9.293214      1.144648      3.786727
  F      -8.447981      2.128773      3.411093
  C      -9.287844      0.665319      5.106055
  C      -8.381027      1.155722      6.202025
  O      -8.785568      1.120212      7.376267
  N      -7.129059      1.550381      5.785665
  C      -6.394133      2.167791      6.696393
  C     -10.223428     -0.324583      5.420020
  H      -4.397675      6.163159     -0.766189
  H      -2.607968      6.054443     -0.726350
  H      -3.577356      5.017946     -1.828201
  H      -5.989605      4.557478     -1.175072
  H      -7.889988      2.956815     -0.997013
  H      -5.098445     -1.455404      4.145886
  H      -3.810250      2.260084      1.732721
  H      -7.471567     10.597133     -1.007806
  H      -5.894731     10.476098     -1.802373
  H      -7.333253      9.770534     -2.597932
  H      -5.508506     10.731286      0.508612
  H      -4.496699     10.581618      2.781605
  H      -4.998734      3.752272      3.836376
  H      -6.434403      6.521590      0.691086
  H     -13.684515     -3.197184      4.331999
  H     -12.507309     -2.909044      3.012130
  H     -13.657769     -1.636165      3.447996
  H     -11.765070     -0.706284      2.401536
  H     -10.140150      1.087881      1.817425
  H      -6.819688      2.465086      7.669993
  H     -10.255068     -0.703634      6.442034
86
Coordinates from ORCA-job orca E -6614.031659070646
  N      -3.964963      0.046002      5.152012
  Mo     -4.158202      1.992823      4.724534
  N      -5.142297      2.459345      6.467163
  C      -4.336555      3.113579      7.486371
  C      -3.070018      2.287726      7.663411
  N      -2.504343      1.867008      6.330106
  C      -2.045203      0.442817      6.411745
  C      -3.253769     -0.491198      6.275573
  C      -1.389893      2.756606      5.880822
  C      -1.951592      4.083121      5.380306
  N      -3.144150      3.718650      4.648526
  H      -2.925219     -1.528143      6.105404
  H      -3.886055     -0.475786      7.179439
  H      -1.368985      0.266774      5.565441
  H      -1.493001      0.271479      7.350211
  H      -2.202977      4.773406      6.202202
  H      -1.225166      4.594661      4.730216
  H      -0.654750      2.903945      6.689425
  H      -0.899971      2.241863      5.043705
  H      -4.876389      3.173096      8.445180
  H      -4.100488      4.144530      7.176272
  H      -3.332089      1.373099      8.210123
  H      -2.297826      2.819559      8.240140
  C      -3.460487      5.502739     -0.804556
  C      -3.546815      4.436492      0.261158
  O      -2.646089      4.288474      1.085972
  C      -4.748651      3.552420      0.291318
  C      -5.898170      3.797057     -0.479181
  C      -6.991746      2.943154     -0.390244
  C      -6.933013      1.839677      0.457263
  F      -8.012256      1.035958      0.508113
  C      -5.812421      1.563864      1.257112
  C      -5.733654      0.368886      2.157564
  O      -6.291204     -0.701061      1.909195
  N      -4.927624      0.570010      3.266817
  C      -4.726339     -0.428926      4.185631
  C      -4.732466      2.443354      1.144665
  C      -6.817722      9.935836     -1.666464
  C      -6.582642      8.616365     -0.967153
  O      -6.861825      7.552271     -1.517237
  C      -5.992132      8.630312      0.403975
  C      -5.415313      9.778972      0.973626
  C      -4.820669      9.716762      2.230618
  C      -4.794026      8.502608      2.913327
  F      -4.224821      8.490152      4.136309
  C      -5.371108      7.336495      2.388074
  C      -5.360308      5.983890      3.030317
  O      -6.301964      5.208357      2.842002
  N      -4.190514      5.691904      3.728959
  C      -4.087289      4.436159      4.079350
  C      -5.982230      7.438481      1.136045
  C     -12.981307     -2.578269      3.892291
  C     -11.998724     -2.042407      4.913088
  O     -11.954428     -2.516474      6.046066
  C     -11.087586     -0.932798      4.504133
  C     -11.083866     -0.403823      3.201050
  C     -10.209932      0.621907      2.861797
  C      -9.327818      1.111227      3.822757
  F      -8.517046      2.124056      3.449589
  C      -9.295227      0.617025      5.136890
  C      -8.385683      1.113988      6.227399
  O      -8.755605      1.021239      7.410463
  N      -7.151858      1.547117      5.800560
  C      -6.416591      2.170444      6.704756
  C     -10.201817     -0.400489      5.449005
  H      -4.308723      6.200920     -0.742681
  H      -2.521839      6.054392     -0.687354
  H      -3.501978      5.044993     -1.805064
  H      -5.954846      4.664749     -1.137569
  H      -7.900667      3.120237     -0.965468
  H      -5.210032     -1.411915      4.152654
  H      -3.822633      2.254862      1.716839
  H      -7.419675     10.612870     -1.042346
  H      -5.860302     10.443492     -1.862258
  H      -7.327325      9.753038     -2.618370
  H      -5.418708     10.727359      0.435890
  H      -4.372929     10.595621      2.695315
  H      -5.011793      3.790998      3.818041
  H      -6.451694      6.548231      0.715920
  H     -13.593882     -3.355801      4.360933
  H     -12.448014     -3.002853      3.027941
  H     -13.630818     -1.776983      3.509150
  H     -11.764039     -0.790578      2.441924
  H     -10.192041      1.052703      1.861496
  H      -6.834729      2.462628      7.683417
  H     -10.210838     -0.791486      6.467184
86
Coordinates from ORCA-job orca E -6614.032277781415
  N      -4.014636      0.057050      5.139260
  Mo     -4.203822      1.997921      4.719642
  N      -5.165871      2.473444      6.470357
  C      -4.350519      3.136601      7.475395
  C      -3.086637      2.306024      7.652312
  N      -2.535966      1.863749      6.319867
  C      -2.100370      0.432844      6.409866
  C      -3.323859     -0.481730      6.275023
  C      -1.413891      2.732618      5.852425
  C      -1.960892      4.061685      5.342138
  N      -3.162431      3.708931      4.617850
  H      -3.014511     -1.526787      6.120612
  H      -3.964130     -0.440774      7.172588
  H      -1.425544      0.239901      5.566157
  H      -1.552539      0.257771      7.350030
  H      -2.199199      4.762981      6.158499
  H      -1.230230      4.556966      4.684183
  H      -0.670111      2.879712      6.653289
  H      -0.936012      2.203112      5.017562
  H      -4.882917      3.210986      8.437403
  H      -4.111629      4.162525      7.151098
  H      -3.347777      1.400851      8.215164
  H      -2.306875      2.842295      8.214684
  C      -3.422816      5.534127     -0.767263
  C      -3.523246      4.453440      0.282245
  O      -2.616916      4.269307      1.093225
  C      -4.745166      3.596585      0.309874
  C      -5.894519      3.876587     -0.449383
  C      -7.005866      3.046257     -0.362848
  C      -6.966345      1.931314      0.470811
  F      -8.062600      1.150751      0.518062
  C      -5.847384      1.621603      1.260303
  C      -5.791688      0.419450      2.152765
  O      -6.380381     -0.634264      1.907893
  N      -4.967610      0.595392      3.252892
  C      -4.799254     -0.401660      4.182264
  C      -4.747978      2.477296      1.149333
  C      -6.781861      9.929698     -1.702979
  C      -6.577430      8.617014     -0.981746
  O      -6.901771      7.552386     -1.505546
  C      -5.960576      8.637681      0.377522
  C      -5.335962      9.777608      0.913110
  C      -4.721194      9.721286      2.160619
  C      -4.722164      8.520953      2.867812
  F      -4.132275      8.513565      4.080815
  C      -5.346107      7.364239      2.376778
  C      -5.367638      6.025888      3.048607
  O      -6.336087      5.276904      2.891312
  N      -4.187517      5.706419      3.719193
  C      -4.100544      4.447414      4.065711
  C      -5.976171      7.460722      1.133674
  C     -12.925601     -2.680869      3.895645
  C     -11.946581     -2.145165      4.919980
  O     -11.886669     -2.637683      6.044314
  C     -11.058780     -1.011649      4.525407
  C     -11.073101     -0.460038      3.231741
  C     -10.221464      0.588420      2.905537
  C      -9.343521      1.078417      3.869885
  F      -8.558353      2.116072      3.511179
  C      -9.291174      0.559825      5.174285
  C      -8.378023      1.048957      6.264725
  O      -8.724317      0.917013      7.451531
  N      -7.164583      1.526679      5.830532
  C      -6.431852      2.162234      6.726828
  C     -10.176326     -0.480205      5.473813
  H      -4.260731      6.243433     -0.696423
  H      -2.476292      6.070564     -0.643079
  H      -3.469749      5.088570     -1.773089
  H      -5.937374      4.752959     -1.097348
  H      -7.914798      3.250396     -0.928996
  H      -5.318536     -1.366339      4.167583
  H      -3.840063      2.262121      1.715055
  H      -7.349199     10.638619     -1.081936
  H      -5.812376     10.401598     -1.926776
  H      -7.315193      9.744779     -2.641357
  H      -5.318288     10.714490      0.355867
  H      -4.236711     10.594040      2.599088
  H      -5.035841      3.820966      3.806773
  H      -6.483672      6.579683      0.740155
  H     -13.513689     -3.484732      4.350861
  H     -12.391873     -3.068972      3.014783
  H     -13.598733     -1.886079      3.540614
  H     -11.750641     -0.846369      2.470167
  H     -10.218010      1.037613      1.913215
  H      -6.841652      2.449411      7.710580
  H     -10.169196     -0.889554      6.484743
86
Coordinates from ORCA-job orca E -6614.032967397783
  N      -4.069592      0.062219      5.129172
  Mo     -4.254801      1.995871      4.712624
  N      -5.194867      2.489267      6.468609
  C      -4.369852      3.162247      7.459177
  C      -3.109726      2.326362      7.640625
  N      -2.574565      1.855303      6.311695
  C      -2.166845      0.417740      6.417296
  C      -3.407570     -0.474031      6.283686
  C      -1.442043      2.697809      5.823767
  C      -1.970429      4.028137      5.295933
  N      -3.181731      3.687661      4.580586
  H      -3.122066     -1.528650      6.153439
  H      -4.059407     -0.397146      7.170627
  H      -1.492318      0.201879      5.578992
  H      -1.626317      0.242330      7.361305
  H      -2.193470      4.745504      6.102440
  H      -1.233863      4.500852      4.627980
  H      -0.690962      2.846740      6.617538
  H      -0.975379      2.148363      4.995644
  H      -4.896649      3.254781      8.422762
  H      -4.126805      4.181731      7.118257
  H      -3.369634      1.434658      8.225320
  H      -2.322624      2.870001      8.185452
  C      -3.407871      5.585565     -0.719337
  C      -3.508831      4.480486      0.303983
  O      -2.592287      4.261897      1.094666
  C      -4.745228      3.643302      0.328214
  C      -5.893603      3.951424     -0.422330
  C      -7.017460      3.138114     -0.341544
  C      -6.991998      2.012110      0.477313
  F      -8.100621      1.248929      0.519659
  C      -5.875196      1.676251      1.259729
  C      -5.840620      0.467758      2.143186
  O      -6.455830     -0.570782      1.901217
  N      -4.997198      0.616190      3.233445
  C      -4.873314     -0.376573      4.177341
  C      -4.762101      2.515121      1.154430
  C      -6.743296      9.954416     -1.726464
  C      -6.576077      8.644399     -0.991465
  O      -6.958729      7.587441     -1.490557
  C      -5.923439      8.658243      0.351086
  C      -5.241623      9.779512      0.854714
  C      -4.598494      9.715848      2.087126
  C      -4.628023      8.526197      2.811338
  F      -4.008844      8.511643      4.009138
  C      -5.308092      7.388026      2.352553
  C      -5.362330      6.060469      3.044743
  O      -6.363034      5.346714      2.924315
  N      -4.178528      5.709430      3.693275
  C      -4.110852      4.447965      4.040272
  C      -5.965283      7.492550      1.124107
  C     -12.855258     -2.805111      3.919262
  C     -11.889196     -2.250138      4.945423
  O     -11.820721     -2.741244      6.069654
  C     -11.025444     -1.097210      4.553494
  C     -11.048594     -0.545386      3.260241
  C     -10.221194      0.523236      2.937196
  C      -9.358786      1.033514      3.904588
  F      -8.601233      2.093447      3.551527
  C      -9.295332      0.512622      5.207575
  C      -8.389510      1.015600      6.297030
  O      -8.723323      0.868343      7.485557
  N      -7.188892      1.519084      5.857781
  C      -6.454713      2.165409      6.744038
  C     -10.157117     -0.547542      5.504491
  H      -4.235551      6.303047     -0.621425
  H      -2.454028      6.108252     -0.592666
  H      -3.469644      5.163949     -1.734438
  H      -5.926533      4.835957     -1.059541
  H      -7.925983      3.363431     -0.900022
  H      -5.434700     -1.316864      4.179145
  H      -3.857878      2.282225      1.718478
  H      -7.262519     10.695756     -1.101545
  H      -5.760896     10.380671     -1.982709
  H      -7.309001      9.779191     -2.647468
  H      -5.201834     10.707253      0.283680
  H      -4.069723     10.574656      2.500903
  H      -5.056634      3.841981      3.788415
  H      -6.517610      6.628659      0.755404
  H     -13.420769     -3.627295      4.369933
  H     -12.314249     -3.171582      3.033873
  H     -13.549437     -2.024850      3.572869
  H     -11.714991     -0.946678      2.496884
  H     -10.225344      0.973549      1.945437
  H      -6.854141      2.455168      7.731277
  H     -10.141301     -0.957528      6.514918
86
Coordinates from ORCA-job orca E -6614.033666912217
  N      -4.104700      0.066812      5.122758
  Mo     -4.294148      1.994920      4.717610
  N      -5.211870      2.498122      6.481318
  C      -4.377982      3.177132      7.460862
  C      -3.118263      2.339273      7.640614
  N      -2.599129      1.847649      6.312326
  C      -2.212994      0.405067      6.426552
  C      -3.467387     -0.467350      6.292994
  C      -1.460337      2.670061      5.806037
  C      -1.976770      4.001394      5.267691
  N      -3.198114      3.671697      4.563240
  H      -3.202549     -1.529073      6.181483
  H      -4.127420     -0.360267      7.170596
  H      -1.539760      0.172974      5.591676
  H      -1.677771      0.227381      7.372923
  H      -2.185650      4.729721      6.068116
  H      -1.238189      4.457557      4.590544
  H      -0.701399      2.819419      6.592221
  H      -1.004944      2.106000      4.981714
  H      -4.898903      3.279948      8.426618
  H      -4.135120      4.192679      7.108652
  H      -3.372489      1.457854      8.243367
  H      -2.324876      2.890337      8.168612
  C      -3.399737      5.613818     -0.716786
  C      -3.493551      4.490464      0.287176
  O      -2.565412      4.250844      1.057874
  C      -4.739484      3.666761      0.317401
  C      -5.887884      3.989052     -0.427653
  C      -7.019478      3.186848     -0.346216
  C      -7.001464      2.058196      0.468704
  F      -8.117943      1.306743      0.514068
  C      -5.884995      1.709978      1.247659
  C      -5.867494      0.502429      2.131294
  O      -6.503341     -0.524839      1.897795
  N      -5.008261      0.633178      3.213571
  C      -4.928015     -0.349897      4.175513
  C      -4.763672      2.537676      1.141285
  C      -6.732480      9.958037     -1.731423
  C      -6.590027      8.653287     -0.982301
  O      -7.012794      7.601709     -1.459041
  C      -5.911191      8.666935      0.347558
  C      -5.191808      9.776282      0.823887
  C      -4.526536      9.710898      2.043900
  C      -4.571101      8.531408      2.783587
  F      -3.929265      8.517057      3.968826
  C      -5.288560      7.404806      2.352924
  C      -5.361161      6.086394      3.061862
  O      -6.380345      5.394373      2.966231
  N      -4.175771      5.713857      3.692401
  C      -4.121159      4.450234      4.035310
  C      -5.966827      7.511706      1.135897
  C     -12.808384     -2.868478      3.921760
  C     -11.856110     -2.302485      4.954528
  O     -11.793828     -2.788625      6.081046
  C     -10.999036     -1.143015      4.567064
  C     -11.015102     -0.594995      3.272379
  C     -10.196430      0.481879      2.954417
  C      -9.350072      1.003824      3.929191
  F      -8.602761      2.073763      3.583765
  C      -9.292049      0.485235      5.233069
  C      -8.397245      0.997405      6.326883
  O      -8.741457      0.863632      7.513582
  N      -7.199242      1.510118      5.889792
  C      -6.466802      2.165480      6.770832
  C     -10.145656     -0.582656      5.525390
  H      -4.217052      6.338032     -0.587933
  H      -2.439029      6.125312     -0.596371
  H      -3.482573      5.213739     -1.738877
  H      -5.915466      4.875512     -1.062099
  H      -7.928249      3.422384     -0.899791
  H      -5.531600     -1.263157      4.191717
  H      -3.861295      2.298250      1.704814
  H      -7.215925     10.722801     -1.106303
  H      -5.742596     10.350018     -2.012203
  H      -7.321374      9.788416     -2.638741
  H      -5.139858     10.695631      0.240506
  H      -3.968460     10.560924      2.436580
  H      -5.074080      3.859439      3.793179
  H      -6.546306      6.657720      0.786790
  H     -13.367193     -3.697626      4.367734
  H     -12.257925     -3.227489      3.039231
  H     -13.508783     -2.095124      3.572624
  H     -11.669711     -1.005318      2.503838
  H     -10.195692      0.929658      1.961487
  H      -6.859755      2.457834      7.759726
  H     -10.134779     -0.989733      6.536912
86
Coordinates from ORCA-job orca E -6614.034383712285
  N      -4.142621      0.061100      5.105756
  Mo     -4.334631      1.982968      4.708462
  N      -5.234348      2.504965      6.476993
  C      -4.392982      3.193183      7.443662
  C      -3.135516      2.351690      7.627120
  N      -2.630141      1.834270      6.303415
  C      -2.267427      0.387135      6.432131
  C      -3.534150     -0.467966      6.294760
  C      -1.483775      2.633748      5.778274
  C      -1.985892      3.964130      5.223757
  N      -3.215520      3.643816      4.527861
  H      -3.284585     -1.534990      6.200598
  H      -4.204890     -0.336728      7.160701
  H      -1.591757      0.137589      5.604418
  H      -1.742476      0.208170      7.383978
  H      -2.183033      4.704751      6.016013
  H      -1.243559      4.402180      4.538908
  H      -0.718042      2.784782      6.557507
  H      -1.040594      2.051557      4.960030
  H      -4.909578      3.310798      8.410019
  H      -4.148339      4.202496      7.075528
  H      -3.388017      1.483252      8.249372
  H      -2.335539      2.909512      8.137865
  C      -3.331914      5.671213     -0.658235
  C      -3.435852      4.522572      0.316308
  O      -2.500726      4.242798      1.064950
  C      -4.699587      3.725569      0.342155
  C      -5.845398      4.084104     -0.390488
  C      -6.992057      3.301827     -0.319522
  C      -6.991248      2.157687      0.474046
  F      -8.121323      1.426409      0.511048
  C      -5.877401      1.773953      1.241256
  C      -5.882469      0.551821      2.104691
  O      -6.548257     -0.454540      1.865551
  N      -5.010734      0.647782      3.183263
  C      -4.972693     -0.333719      4.151909
  C      -4.741034      2.582446      1.145609
  C      -6.746171      9.950863     -1.748219
  C      -6.621042      8.650470     -0.988228
  O      -7.078516      7.604759     -1.444572
  C      -5.912990      8.662278      0.327109
  C      -5.158479      9.759773      0.775643
  C      -4.467090      9.690950      1.980619
  C      -4.520434      8.520161      2.733394
  F      -3.851606      8.504848      3.903306
  C      -5.272619      7.405145      2.331112
  C      -5.357915      6.094908      3.054105
  O      -6.394993      5.425682      2.988307
  N      -4.170307      5.703182      3.665873
  C      -4.130459      4.439287      4.007677
  C      -5.975841      7.515839      1.128301
  C     -12.780321     -2.945952      3.965271
  C     -11.837738     -2.360615      4.996070
  O     -11.777696     -2.832664      6.128730
  C     -10.987472     -1.198898      4.599244
  C     -11.003157     -0.664022      3.299188
  C     -10.192702      0.416852      2.973190
  C      -9.354856      0.955085      3.946198
  F      -8.615659      2.028878      3.594589
  C      -9.296831      0.449728      5.255065
  C      -8.408789      0.980199      6.345993
  O      -8.759924      0.865635      7.532191
  N      -7.211295      1.492923      5.905480
  C      -6.484791      2.166571      6.778245
  C     -10.142649     -0.622120      5.555649
  H      -4.131510      6.408407     -0.494783
  H      -2.359246      6.159513     -0.536600
  H      -3.436551      5.304441     -1.690848
  H      -5.859886      4.982947     -1.007600
  H      -7.898797      3.564720     -0.864127
  H      -5.622183     -1.214924      4.173884
  H      -3.840610      2.316889      1.700103
  H      -7.196560     10.733936     -1.120944
  H      -5.751987     10.313383     -2.052809
  H      -7.357799      9.788202     -2.641748
  H      -5.099289     10.672194      0.181963
  H      -3.881434     10.532155      2.351953
  H      -5.090532      3.861795      3.775058
  H      -6.579275      6.670075      0.798766
  H     -13.331792     -3.777607      4.415920
  H     -12.223598     -3.306394      3.087075
  H     -13.487898     -2.182533      3.608439
  H     -11.651200     -1.087707      2.532131
  H     -10.192246      0.854619      1.975692
  H      -6.876908      2.468712      7.764368
  H     -10.132646     -1.019053      6.571247
86
Coordinates from ORCA-job orca E -6614.035105146301
  N      -4.185696      0.058086      5.098063
  Mo     -4.375523      1.975699      4.713279
  N      -5.251853      2.520942      6.488634
  C      -4.397403      3.212672      7.440527
  C      -3.144341      2.362207      7.621063
  N      -2.657807      1.820381      6.300633
  C      -2.320005      0.367928      6.439437
  C      -3.599252     -0.468731      6.299939
  C      -1.504757      2.594932      5.753823
  C      -1.991123      3.926133      5.188108
  N      -3.232844      3.619639      4.506652
  H      -3.363660     -1.540167      6.216259
  H      -4.275418     -0.320957      7.158703
  H      -1.644872      0.103637      5.616049
  H      -1.802846      0.183575      7.394594
  H      -2.170531      4.677267      5.975013
  H      -1.247743      4.345646      4.493038
  H      -0.728574      2.743161      6.523122
  H      -1.081062      1.994549      4.938418
  H      -4.905405      3.344794      8.409527
  H      -4.148003      4.215092      7.057201
  H      -3.396706      1.505922      8.259970
  H      -2.333688      2.921676      8.112857
  C      -3.286032      5.702356     -0.638125
  C      -3.399158      4.535873      0.315097
  O      -2.462135      4.228844      1.050464
  C      -4.674645      3.758360      0.338855
  C      -5.814261      4.135932     -0.393523
  C      -6.972550      3.369875     -0.326955
  C      -6.988773      2.223280      0.463324
  F      -8.128640      1.507441      0.495809
  C      -5.880633      1.819647      1.229505
  C      -5.907150      0.593099      2.087076
  O      -6.599962     -0.394724      1.848783
  N      -5.028634      0.665197      3.166093
  C      -5.027166     -0.313294      4.140523
  C      -4.732468      2.612096      1.138021
  C      -6.769005      9.935282     -1.744801
  C      -6.657801      8.642639     -0.968823
  O      -7.146328      7.601095     -1.401013
  C      -5.922717      8.657120      0.332195
  C      -5.134259      9.743313      0.749335
  C      -4.415554      9.672581      1.938214
  C      -4.475366      8.511560      2.705719
  F      -3.775698      8.495493      3.857685
  C      -5.261411      7.408733      2.335057
  C      -5.354443      6.106403      3.070584
  O      -6.408814      5.462646      3.043406
  N      -4.162782      5.695716      3.659191
  C      -4.139342      4.432064      3.997003
  C      -5.991504      7.522094      1.148660
  C     -12.725107     -3.005148      3.980975
  C     -11.802996     -2.396277      5.016554
  O     -11.752666     -2.853666      6.155802
  C     -10.960578     -1.229766      4.616100
  C     -10.966700     -0.709984      3.309829
  C     -10.164669      0.376360      2.980380
  C      -9.344601      0.934276      3.957369
  F      -8.613263      2.013207      3.603660
  C      -9.296527      0.444667      5.272537
  C      -8.424947      0.998957      6.365673
  O      -8.792716      0.907392      7.548038
  N      -7.218426      1.495992      5.930032
  C      -6.499934      2.185783      6.798159
  C     -10.133929     -0.632828      5.576217
  H      -4.070991      6.448674     -0.445143
  H      -2.303640      6.171199     -0.517303
  H      -3.409991      5.364061     -1.678306
  H      -5.815403      5.036932     -1.007529
  H      -7.874289      3.647897     -0.872477
  H      -5.719546     -1.161251      4.167134
  H      -3.835226      2.330823      1.689839
  H      -7.189760     10.736789     -1.119964
  H      -5.772336     10.269953     -2.072550
  H      -7.400920      9.775526     -2.624710
  H      -5.068638     10.647293      0.143483
  H      -3.802258     10.504571      2.285351
  H      -5.108910      3.865774      3.776862
  H      -6.616786      6.683104      0.841452
  H     -13.271401     -3.839420      4.433452
  H     -12.153157     -3.368237      3.113544
  H     -13.438625     -2.255210      3.607362
  H     -11.600447     -1.150098      2.539801
  H     -10.157988      0.802688      1.977917
  H      -6.896195      2.500283      7.778509
  H     -10.132488     -1.019279      6.596022
86
Coordinates from ORCA-job orca E -6614.035786632215
  N      -4.215989      0.050396      5.080476
  Mo     -4.406643      1.966311      4.715078
  N      -5.265162      2.529287      6.496300
  C      -4.399463      3.222145      7.435235
  C      -3.150581      2.363639      7.610528
  N      -2.679568      1.805076      6.292547
  C      -2.360355      0.348372      6.436891
  C      -3.645822     -0.477986      6.289473
  C      -1.523015      2.561256      5.727957
  C      -1.997142      3.894027      5.156251
  N      -3.248590      3.599335      4.487249
  H      -3.414367     -1.551128      6.208893
  H      -4.328654     -0.327675      7.142314
  H      -1.682846      0.076473      5.618043
  H      -1.851573      0.157614      7.395317
  H      -2.160875      4.651965      5.940387
  H      -1.254358      4.299858      4.452569
  H      -0.737001      2.705430      6.488038
  H      -1.117740      1.948013      4.912659
  H      -4.898300      3.365072      8.407517
  H      -4.145119      4.219041      7.040811
  H      -3.403179      1.515297      8.259844
  H      -2.330586      2.922225      8.087745
  C      -3.217188      5.757262     -0.572479
  C      -3.344533      4.565701      0.348044
  O      -2.409332      4.222676      1.069434
  C      -4.632581      3.809409      0.360943
  C      -5.766683      4.216733     -0.363761
  C      -6.937237      3.468206     -0.307924
  C      -6.971948      2.310100      0.465210
  F      -8.124197      1.614156      0.489489
  C      -5.870020      1.875939      1.223446
  C      -5.916005      0.637714      2.064608
  O      -6.629688     -0.332425      1.815140
  N      -5.038618      0.682691      3.148060
  C      -5.059619     -0.303817      4.114747
  C      -4.708620      2.650607      1.141719
  C      -6.822978      9.877897     -1.754707
  C      -6.722502      8.600426     -0.951832
  O      -7.250860      7.562828     -1.345160
  C      -5.950440      8.624465      0.327593
  C      -5.121969      9.698687      0.696522
  C      -4.369976      9.634815      1.865489
  C      -4.436280      8.492043      2.659820
  F      -3.701627      8.482144      3.790471
  C      -5.260576      7.402659      2.336639
  C      -5.362071      6.117567      3.100182
  O      -6.430422      5.498641      3.115947
  N      -4.161634      5.688782      3.658916
  C      -4.149831      4.424375      3.989380
  C      -6.023776      7.509941      1.170789
  C     -12.697428     -3.038446      3.995851
  C     -11.792658     -2.410288      5.035308
  O     -11.757082     -2.850752      6.182023
  C     -10.949425     -1.246206      4.629526
  C     -10.939871     -0.745533      3.315501
  C     -10.137197      0.338865      2.980421
  C      -9.332489      0.913624      3.960577
  F      -8.599407      1.989452      3.601791
  C      -9.300109      0.443476      5.283349
  C      -8.441002      1.018194      6.376463
  O      -8.822401      0.951057      7.555778
  N      -7.224766      1.495906      5.946165
  C      -6.512202      2.197592      6.810574
  C     -10.137604     -0.632424      5.591902
  H      -3.986207      6.511150     -0.345927
  H      -2.224260      6.202456     -0.448171
  H      -3.359968      5.455889     -1.621546
  H      -5.753962      5.127262     -0.963525
  H      -7.834039      3.770527     -0.848874
  H      -5.776893     -1.130850      4.136583
  H      -3.814676      2.343144      1.685086
  H      -7.205545     10.704304     -1.137508
  H      -5.827618     10.178501     -2.117875
  H      -7.483566      9.715450     -2.612882
  H      -5.051217     10.587592      0.069247
  H      -3.725269     10.457591      2.176073
  H      -5.127180      3.864677      3.778044
  H      -6.678122      6.680106      0.901514
  H     -13.245864     -3.869201      4.452542
  H     -12.111929     -3.411186      3.141543
  H     -13.410392     -2.298481      3.601396
  H     -11.561328     -1.199643      2.543386
  H     -10.118667      0.750444      1.971926
  H      -6.914895      2.523079      7.784504
  H     -10.149017     -1.005747      6.616731
86
Coordinates from ORCA-job orca E -6614.036472903523
  N      -4.251222      0.042476      5.073701
  Mo     -4.439459      1.958681      4.729623
  N      -5.270600      2.542595      6.519406
  C      -4.387356      3.232748      7.441555
  C      -3.144739      2.361465      7.603420
  N      -2.697562      1.788233      6.284267
  C      -2.395450      0.327319      6.432535
  C      -3.687192     -0.489659      6.283268
  C      -1.540445      2.525974      5.696375
  C      -2.004020      3.861878      5.123423
  N      -3.268053      3.580730      4.472467
  H      -3.458864     -1.563969      6.202847
  H      -4.371295     -0.339494      7.135105
  H      -1.719119      0.047531      5.615420
  H      -1.890590      0.131180      7.391785
  H      -2.146359      4.625976      5.905944
  H      -1.265404      4.253786      4.407600
  H      -0.740066      2.663624      6.442583
  H      -1.159436      1.901514      4.877846
  H      -4.870385      3.386349      8.420243
  H      -4.126641      4.223999      7.037010
  H      -3.397793      1.519495      8.260797
  H      -2.311294      2.914018      8.064099
  C      -3.159452      5.800513     -0.491499
  C      -3.304206      4.586966      0.397186
  O      -2.373985      4.209187      1.107329
  C      -4.602606      3.848930      0.394475
  C      -5.729408      4.281926     -0.326535
  C      -6.910724      3.549786     -0.282312
  C      -6.965039      2.383069      0.476488
  F      -8.128063      1.705080      0.490872
  C      -5.871388      1.922412      1.230081
  C      -5.935541      0.675151      2.057148
  O      -6.662803     -0.281520      1.794670
  N      -5.062382      0.696696      3.144782
  C      -5.101499     -0.296406      4.105558
  C      -4.697705      2.679781      1.158600
  C      -6.899280      9.798268     -1.764873
  C      -6.814463      8.544143     -0.924304
  O      -7.390320      7.513444     -1.266271
  C      -5.994321      8.578967      0.324394
  C      -5.115113      9.633677      0.627187
  C      -4.320507      9.578572      1.768472
  C      -4.394378      8.462335      2.599259
  F      -3.616201      8.458858      3.700975
  C      -5.266442      7.393763      2.340764
  C      -5.375771      6.132805      3.142260
  O      -6.458532      5.545835      3.216149
  N      -4.165572      5.683803      3.665897
  C      -4.165290      4.418122      3.990075
  C      -6.073004      7.493898      1.203841
  C     -12.647052     -3.044596      3.958689
  C     -11.764376     -2.407676      5.011595
  O     -11.744092     -2.846171      6.159482
  C     -10.922253     -1.238986      4.617317
  C     -10.896369     -0.739180      3.302893
  C     -10.094898      0.349391      2.978250
  C      -9.307412      0.928885      3.969583
  F      -8.575228      2.008760      3.621156
  C      -9.291391      0.459425      5.293127
  C      -8.448037      1.041294      6.394658
  O      -8.843275      0.982983      7.569669
  N      -7.223450      1.506941      5.976912
  C      -6.516365      2.217088      6.839764
  C     -10.127547     -0.620147      5.590677
  H      -3.912631      6.561076     -0.236003
  H      -2.156582      6.221367     -0.363413
  H      -3.318293      5.533144     -1.547305
  H      -5.702474      5.199852     -0.914183
  H      -7.800873      3.874251     -0.821482
  H      -5.838083     -1.105978      4.125138
  H      -3.809477      2.348772      1.697622
  H      -7.232744     10.656764     -1.163165
  H      -5.907697     10.052661     -2.171114
  H      -7.594326      9.631849     -2.594586
  H      -5.038294     10.500319     -0.029744
  H      -3.636407     10.386782      2.028764
  H      -5.151756      3.867574      3.792926
  H      -6.766047      6.680475      0.988076
  H     -13.196611     -3.878358      4.408573
  H     -12.044820     -3.414960      3.115139
  H     -13.359938     -2.312350      3.549951
  H     -11.504097     -1.197309      2.522356
  H     -10.064299      0.760548      1.969969
  H      -6.925289      2.551241      7.808006
  H     -10.152575     -0.994395      6.615057
86
Coordinates from ORCA-job orca E -6614.037188155272
  N      -4.287949      0.036867      5.063828
  Mo     -4.474566      1.955142      4.743827
  N      -5.282085      2.560870      6.538094
  C      -4.382820      3.244436      7.446856
  C      -3.148447      2.358361      7.595013
  N      -2.723183      1.775123      6.272923
  C      -2.431375      0.310996      6.423067
  C      -3.724609     -0.502050      6.269786
  C      -1.566317      2.498781      5.665922
  C      -2.020981      3.838648      5.095699
  N      -3.295375      3.570124      4.460693
  H      -3.494682     -1.576093      6.186436
  H      -4.409592     -0.357400      7.122030
  H      -1.754042      0.027144      5.608164
  H      -1.930049      0.112003      7.383256
  H      -2.142791      4.607193      5.877377
  H      -1.286719      4.218806      4.369026
  H      -0.753375      2.628444      6.399893
  H      -1.206624      1.867562      4.842967
  H      -4.850635      3.405914      8.431775
  H      -4.113815      4.231140      7.036568
  H      -3.403782      1.520177      8.256328
  H      -2.302426      2.901970      8.043135
  C      -3.132741      5.834558     -0.431346
  C      -3.283991      4.599784      0.425671
  O      -2.356581      4.197954      1.126112
  C      -4.588875      3.873401      0.411697
  C      -5.711293      4.325134     -0.304532
  C      -6.900358      3.605751     -0.267338
  C      -6.968503      2.433186      0.480417
  F      -8.140579      1.770532      0.491459
  C      -5.880217      1.953439      1.228995
  C      -5.956093      0.701370      2.046827
  O      -6.686059     -0.250182      1.771336
  N      -5.093515      0.711156      3.140980
  C      -5.142918     -0.290077      4.094202
  C      -4.697764      2.697669      1.163806
  C      -6.920765      9.770253     -1.770881
  C      -6.858042      8.532029     -0.905681
  O      -7.482227      7.517127     -1.208704
  C      -6.007247      8.563206      0.321989
  C      -5.082328      9.591275      0.577155
  C      -4.260843      9.533895      1.699181
  C      -4.353608      8.439976      2.557183
  F      -3.549263      8.432502      3.640090
  C      -5.268875      7.398208      2.345248
  C      -5.393574      6.156646      3.175329
  O      -6.488445      5.602450      3.295438
  N      -4.179797      5.684838      3.672941
  C      -4.189204      4.416909      3.990560
  C      -6.102835      7.502003      1.228122
  C     -12.590432     -3.079925      3.958080
  C     -11.732690     -2.418869      5.016518
  O     -11.731128     -2.838366      6.171629
  C     -10.893041     -1.249583      4.620016
  C     -10.847011     -0.769144      3.298772
  C     -10.048177      0.320780      2.972192
  C      -9.283152      0.921091      3.968680
  F      -8.553170      2.001624      3.618143
  C      -9.287076      0.470509      5.299021
  C      -8.464869      1.075239      6.403581
  O      -8.880387      1.044248      7.572423
  N      -7.230655      1.526518      5.999258
  C      -6.529311      2.245899      6.859822
  C     -10.120578     -0.610083      5.597857
  H      -3.874043      6.595763     -0.145422
  H      -2.122814      6.237879     -0.304204
  H      -3.309509      5.598674     -1.491608
  H      -5.674580      5.248084     -0.883047
  H      -7.785844      3.947978     -0.803184
  H      -5.887262     -1.092155      4.108693
  H      -3.815018      2.350003      1.701190
  H      -7.209876     10.652594     -1.180900
  H      -5.932189      9.982255     -2.207358
  H      -7.642093      9.610120     -2.579085
  H      -4.990857     10.438913     -0.102218
  H      -3.541867     10.322216      1.923335
  H      -5.181834      3.874110      3.805414
  H      -6.830251      6.710048      1.051204
  H     -13.143095     -3.908889      4.412877
  H     -11.969401     -3.461576      3.133499
  H     -13.300572     -2.361645      3.521059
  H     -11.436966     -1.243695      2.514649
  H     -10.001853      0.716923      1.958683
  H      -6.945835      2.589827      7.821214
  H     -10.162175     -0.970674      6.626636
86
Coordinates from ORCA-job orca E -6614.032504984153
  N      -4.302955      0.044861      5.057678
  Mo     -4.513871      1.961878      4.774741
  N      -5.294887      2.558591      6.580115
  C      -4.382256      3.236154      7.477676
  C      -3.147141      2.347590      7.602741
  N      -2.741910      1.777027      6.271939
  C      -2.440280      0.314562      6.404923
  C      -3.723308     -0.505916      6.248307
  C      -1.597862      2.504575      5.652404
  C      -2.061320      3.844070      5.096680
  N      -3.341233      3.579049      4.471853
  H      -3.480195     -1.573488      6.144696
  H      -4.399322     -0.388792      7.107674
  H      -1.766547      0.046984      5.585774
  H      -1.930946      0.106545      7.359225
  H      -2.174273      4.606518      5.883542
  H      -1.336803      4.228675      4.364956
  H      -0.771076      2.627547      6.373703
  H      -1.255950      1.880730      4.819734
  H      -4.832808      3.392951      8.470224
  H      -4.116426      4.222382      7.068889
  H      -3.396287      1.503758      8.256800
  H      -2.291899      2.881180      8.044507
  C      -3.052567      5.795018     -0.459571
  C      -3.203983      4.570579      0.407774
  O      -2.231601      4.135409      1.097561
  C      -4.554716      3.890498      0.416023
  C      -5.695351      4.387795     -0.276700
  C      -6.919705      3.710430     -0.218271
  C      -7.008672      2.533538      0.527569
  F      -8.213825      1.912915      0.558319
  C      -5.908667      2.006825      1.252694
  C      -6.008855      0.747483      2.069172
  O      -6.769464     -0.192179      1.790070
  N      -5.137107      0.739417      3.160003
  C      -5.173419     -0.270463      4.098279
  C      -4.687759      2.709994      1.164983
  C      -6.930545      9.728417     -1.815630
  C      -6.873993      8.505763     -0.922799
  O      -7.513700      7.488915     -1.200919
  C      -6.007035      8.551240      0.295166
  C      -5.055081      9.574575      0.515529
  C      -4.221653      9.530883      1.631395
  C      -4.331052      8.453310      2.517061
  F      -3.518042      8.456635      3.594081
  C      -5.275207      7.418238      2.340981
  C      -5.426369      6.192201      3.207395
  O      -6.554884      5.666420      3.380690
  N      -4.204775      5.702339      3.690174
  C      -4.236097      4.433119      4.014143
  C      -6.118944      7.509403      1.229419
  C     -12.547819     -3.103815      3.901769
  C     -11.697036     -2.469336      4.977145
  O     -11.686824     -2.931791      6.114332
  C     -10.875089     -1.276685      4.618286
  C     -10.842172     -0.748110      3.321582
  C     -10.056717      0.360645      3.027083
  C      -9.292390      0.934453      4.029287
  F      -8.576745      2.032360      3.709824
  C      -9.284175      0.436866      5.335817
  C      -8.460761      1.012364      6.443924
  O      -8.866740      0.915202      7.615554
  N      -7.229341      1.499888      6.041008
  C      -6.539259      2.223528      6.907281
  C     -10.103159     -0.665314      5.604342
  H      -3.789325      6.573907     -0.160635
  H      -2.020024      6.171737     -0.347179
  H      -3.258741      5.553259     -1.528718
  H      -5.641996      5.314291     -0.854041
  H      -7.816024      4.090642     -0.737266
  H      -5.922652     -1.065217      4.119162
  H      -3.794733      2.318560      1.679131
  H      -7.207868     10.627811     -1.241273
  H      -5.940765      9.924488     -2.268579
  H      -7.662760      9.556534     -2.614066
  H      -4.952617     10.408114     -0.185603
  H      -3.482670     10.316559      1.829583
  H      -5.233365      3.896829      3.830686
  H      -6.868607      6.722032      1.081536
  H     -13.085545     -3.960609      4.330033
  H     -11.917480     -3.440335      3.060683
  H     -13.277970     -2.381785      3.493548
  H     -11.431490     -1.200736      2.531530
  H     -10.020108      0.792810      2.034376
  H      -6.963162      2.556096      7.869041
  H     -10.133643     -1.065546      6.613793
86
Coordinates from ORCA-job orca E -6614.034688576713
  N      -4.286143      0.045225      5.053787
  Mo     -4.542011      1.963188      4.813720
  N      -5.295713      2.532572      6.631424
  C      -4.371629      3.203972      7.524650
  C      -3.128662      2.325689      7.620131
  N      -2.745762      1.780696      6.272210
  C      -2.413739      0.327422      6.381039
  C      -3.676897     -0.513543      6.225767
  C      -1.621877      2.527353      5.643889
  C      -2.109503      3.862486      5.111966
  N      -3.396922      3.592013      4.502535
  H      -3.416437     -1.570737      6.101467
  H      -4.338824     -0.421329      7.096315
  H      -1.747358      0.085342      5.552722
  H      -1.886161      0.120464      7.327131
  H      -2.212461      4.616326      5.905657
  H      -1.401890      4.257807      4.370997
  H      -0.780720      2.645629      6.353692
  H      -1.290289      1.924207      4.798578
  H      -4.803912      3.342770      8.525308
  H      -4.119393      4.194709      7.127317
  H      -3.358411      1.472058      8.267148
  H      -2.267873      2.857222      8.056101
  C      -3.032966      5.737191     -0.495112
  C      -3.186011      4.530797      0.374238
  O      -2.244613      4.096025      1.019338
  C      -4.535881      3.880741      0.429565
  C      -5.647537      4.398667     -0.233572
  C      -6.872608      3.750543     -0.144175
  C      -6.987703      2.579959      0.601025
  F      -8.186862      1.985662      0.657394
  C      -5.915144      2.032035      1.299839
  C      -6.037197      0.768886      2.109251
  O      -6.802986     -0.157858      1.834031
  N      -5.155075      0.743864      3.186465
  C      -5.165992     -0.264010      4.102161
  C      -4.697574      2.710666      1.185157
  C      -6.945592      9.722266     -1.850161
  C      -6.884792      8.513366     -0.952460
  O      -7.521213      7.512937     -1.227476
  C      -6.012350      8.549636      0.260863
  C      -5.064898      9.553549      0.474837
  C      -4.232488      9.506780      1.588664
  C      -4.341824      8.443667      2.481641
  F      -3.537785      8.444676      3.558736
  C      -5.286544      7.426767      2.316176
  C      -5.449560      6.216211      3.200229
  O      -6.591397      5.715178      3.390322
  N      -4.245155      5.712933      3.704479
  C      -4.300378      4.443773      4.050842
  C      -6.123571      7.521037      1.202059
  C     -12.544476     -3.072076      3.836818
  C     -11.692304     -2.472783      4.933345
  O     -11.680756     -2.967155      6.064444
  C     -10.871277     -1.275047      4.601702
  C     -10.841731     -0.711129      3.310297
  C     -10.055988      0.400490      3.041410
  C      -9.289714      0.947360      4.060552
  F      -8.578531      2.051413      3.766226
  C      -9.279019      0.416994      5.360679
  C      -8.459966      0.970631      6.483733
  O      -8.870637      0.856990      7.645467
  N      -7.225411      1.470721      6.085866
  C      -6.540778      2.181225      6.961903
  C     -10.095662     -0.693953      5.607958
  H      -3.733172      6.513949     -0.193538
  H      -2.014659      6.093956     -0.423385
  H      -3.261722      5.502061     -1.531333
  H      -5.574330      5.320741     -0.813118
  H      -7.746505      4.147723     -0.640047
  H      -5.902115     -1.054966      4.119582
  H      -3.832283      2.304835      1.682212
  H      -7.216696     10.614945     -1.287316
  H      -5.962646      9.910922     -2.300565
  H      -7.682230      9.555665     -2.644265
  H      -4.965851     10.376688     -0.230932
  H      -3.497201     10.280003      1.781076
  H      -5.287722      3.908021      3.868444
  H      -6.872665      6.749685      1.060479
  H     -13.082444     -3.931560      4.245347
  H     -11.919832     -3.392169      2.984267
  H     -13.268817     -2.336558      3.442445
  H     -11.435196     -1.138965      2.503874
  H     -10.022715      0.859312      2.053328
  H      -6.965894      2.500166      7.928145
  H     -10.123164     -1.119777      6.613332
86
Coordinates from ORCA-job orca E -6614.032071579460
  N      -4.287071      0.041361      5.052946
  Mo     -4.531114      1.965995      4.802886
  N      -5.296387      2.542961      6.616829
  C      -4.380931      3.214791      7.517521
  C      -3.140754      2.330211      7.624319
  N      -2.748060      1.777405      6.277208
  C      -2.420062      0.318893      6.397214
  C      -3.692688     -0.521278      6.235520
  C      -1.614402      2.523020      5.651873
  C      -2.095554      3.866037      5.112229
  N      -3.381146      3.594530      4.495555
  H      -3.439947     -1.586363      6.120211
  H      -4.369227     -0.414741      7.102812
  H      -1.743975      0.063302      5.571926
  H      -1.901796      0.118714      7.348376
  H      -2.202488      4.627079      5.903160
  H      -1.379046      4.258029      4.372491
  H      -0.779493      2.643934      6.364886
  H      -1.273900      1.911087      4.807118
  H      -4.823539      3.360542      8.515736
  H      -4.123667      4.207688      7.117632
  H      -3.379126      1.478176      8.274337
  H      -2.284696      2.862884      8.066128
  C      -3.062748      5.745793     -0.451989
  C      -3.254712      4.528501      0.417505
  O      -2.359705      4.097415      1.103991
  C      -4.580361      3.860429      0.427467
  C      -5.702647      4.356133     -0.267998
  C      -6.912121      3.689678     -0.206975
  C      -7.000240      2.526837      0.540899
  F      -8.199166      1.910735      0.572894
  C      -5.906230      2.007989      1.266891
  C      -5.996541      0.763978      2.079524
  O      -6.719579     -0.167915      1.806302
  N      -5.133019      0.752760      3.163940
  C      -5.160508     -0.267166      4.093925
  C      -4.708602      2.701134      1.179503
  C      -6.935682      9.733839     -1.810312
  C      -6.894080      8.513514     -0.917984
  O      -7.565883      7.503281     -1.175669
  C      -6.009171      8.548686      0.282788
  C      -5.058490      9.554713      0.500671
  C      -4.228583      9.505570      1.613563
  C      -4.335411      8.438977      2.498413
  F      -3.522714      8.436408      3.572143
  C      -5.270963      7.417611      2.320197
  C      -5.405604      6.209421      3.182189
  O      -6.474434      5.681487      3.309032
  N      -4.218912      5.718291      3.692342
  C      -4.277638      4.448708      4.038309
  C      -6.112827      7.513376      1.211104
  C     -12.535394     -3.097870      3.872725
  C     -11.677572     -2.450294      4.943696
  O     -11.648379     -2.901895      6.076184
  C     -10.866099     -1.247740      4.585891
  C     -10.854270     -0.707426      3.281665
  C     -10.076110      0.408481      2.994347
  C      -9.295412      0.974498      4.015362
  F      -8.583036      2.084628      3.704630
  C      -9.266625      0.459953      5.332966
  C      -8.431141      1.014752      6.468015
  O      -8.793797      0.914293      7.634052
  N      -7.229014      1.501864      6.081248
  C      -6.533554      2.206573      6.951912
  C     -10.078953     -0.644256      5.590187
  H      -3.778631      6.533188     -0.175176
  H      -2.033399      6.109348     -0.338362
  H      -3.253563      5.503017     -1.508678
  H      -5.652814      5.273210     -0.844518
  H      -7.801060      4.066369     -0.722691
  H      -5.914499     -1.077137      4.107089
  H      -3.828095      2.320859      1.701254
  H      -7.180295     10.649013     -1.238100
  H      -5.950525      9.904305     -2.277428
  H      -7.685332      9.571684     -2.591270
  H      -4.961664     10.381845     -0.198080
  H      -3.492879     10.281469      1.810006
  H      -5.261361      3.921875      3.849093
  H      -6.861215      6.741153      1.062012
  H     -13.059323     -3.955090      4.297461
  H     -11.924326     -3.429267      3.031699
  H     -13.262143     -2.389149      3.475227
  H     -11.455850     -1.154113      2.479500
  H     -10.056482      0.852247      1.994226
  H      -6.942770      2.533528      7.921586
  H     -10.091174     -1.052509      6.607035
86
Coordinates from ORCA-job orca E -6614.031102326554
  N      -4.316532      0.030942      5.067523
  Mo     -4.549858      1.959121      4.803097
  N      -5.304003      2.559933      6.627180
  C      -4.382432      3.237322      7.523164
  C      -3.143745      2.344411      7.621817
  N      -2.758464      1.776030      6.267687
  C      -2.437114      0.310014      6.396228
  C      -3.721971     -0.527377      6.250907
  C      -1.617127      2.517499      5.624200
  C      -2.094183      3.864133      5.076001
  N      -3.388059      3.586964      4.473177
  H      -3.477975     -1.599939      6.137662
  H      -4.394676     -0.408728      7.123447
  H      -1.762327      0.038746      5.565451
  H      -1.918786      0.115386      7.345518
  H      -2.195545      4.636999      5.864684
  H      -1.377218      4.249574      4.325410
  H      -0.778148      2.644361      6.329776
  H      -1.281892      1.887284      4.775043
  H      -4.824202      3.391450      8.527387
  H      -4.122128      4.231971      7.113601
  H      -3.387915      1.495605      8.278984
  H      -2.280011      2.878000      8.056711
  C      -3.078181      5.797905     -0.442445
  C      -3.272164      4.547095      0.407763
  O      -2.339787      4.097948      1.093385
  C      -4.585078      3.866122      0.413497
  C      -5.690490      4.357225     -0.296830
  C      -6.902583      3.682526     -0.239854
  C      -7.011892      2.516418      0.520422
  F      -8.209195      1.894766      0.553765
  C      -5.930210      2.001059      1.258449
  C      -6.041255      0.753018      2.075875
  O      -6.806118     -0.191126      1.799424
  N      -5.168134      0.747323      3.163183
  C      -5.199662     -0.286725      4.111259
  C      -4.721671      2.699164      1.175142
  C      -6.904315      9.778442     -1.814751
  C      -6.853715      8.543455     -0.944873
  O      -7.502961      7.526163     -1.228248
  C      -5.980136      8.576868      0.266023
  C      -5.024160      9.596186      0.502289
  C      -4.195793      9.540744      1.618773
  C      -4.308921      8.457707      2.490133
  F      -3.493157      8.453666      3.567327
  C      -5.257079      7.423797      2.296690
  C      -5.411049      6.201710      3.147815
  O      -6.512437      5.680263      3.283626
  N      -4.218576      5.704077      3.651067
  C      -4.284899      4.439678      4.010125
  C      -6.095042      7.524795      1.182740
  C     -12.527753     -3.131532      3.875666
  C     -11.680983     -2.496591      4.959519
  O     -11.664295     -2.978055      6.100183
  C     -10.859243     -1.284790      4.610435
  C     -10.821444     -0.740693      3.320235
  C     -10.033237      0.379360      3.042590
  C      -9.270564      0.944916      4.061800
  F      -8.540028      2.051853      3.763217
  C      -9.270455      0.429640      5.364848
  C      -8.458419      0.983931      6.505730
  O      -8.870795      0.842575      7.731613
  N      -7.237174      1.504285      6.106839
  C      -6.539157      2.229552      6.970114
  C     -10.090146     -0.679694      5.611700
  H      -3.793171      6.587740     -0.157899
  H      -2.050141      6.176264     -0.321451
  H      -3.269432      5.566136     -1.500448
  H      -5.625788      5.277518     -0.882221
  H      -7.773574      4.054739     -0.767583
  H      -5.968986     -1.105766      4.131888
  H      -3.848385      2.322589      1.709956
  H      -7.173625     10.675811     -1.227691
  H      -5.916536      9.972818     -2.261054
  H      -7.637377      9.621504     -2.610486
  H      -4.919062     10.436344     -0.186846
  H      -3.454670     10.326591      1.828956
  H      -5.277253      3.913961      3.837434
  H      -6.846846      6.741158      1.018988
  H     -13.064333     -4.002704      4.299748
  H     -11.893303     -3.462647      3.025218
  H     -13.255796     -2.400044      3.477612
  H     -11.407727     -1.188227      2.521546
  H      -9.990840      0.822803      2.053395
  H      -6.944762      2.563388      7.939918
  H     -10.124121     -1.088861      6.616448
86
Coordinates from ORCA-job orca E -6614.032096719903
  N      -4.299670      0.027696      5.067610
  Mo     -4.560373      1.947242      4.809442
  N      -5.304113      2.536866      6.631060
  C      -4.383726      3.221811      7.519622
  C      -3.137739      2.344329      7.611138
  N      -2.757368      1.784827      6.258180
  C      -2.417727      0.325339      6.383071
  C      -3.688503     -0.523926      6.244903
  C      -1.635560      2.538471      5.610614
  C      -2.132288      3.873780      5.065384
  N      -3.423915      3.585527      4.469827
  H      -3.432293     -1.589455      6.129121
  H      -4.353224     -0.416076      7.119318
  H      -1.748176      0.068270      5.551111
  H      -1.889150      0.134424      7.329967
  H      -2.237626      4.640831      5.851593
  H      -1.428214      4.266326      4.313571
  H      -0.795547      2.672089      6.312644
  H      -1.299943      1.921286      4.765298
  H      -4.817849      3.368970      8.523622
  H      -4.136618      4.216547      7.110831
  H      -3.365022      1.491948      8.267360
  H      -2.278867      2.885469      8.040584
  C      -3.027176      5.763032     -0.452995
  C      -3.199234      4.524651      0.406181
  O      -2.230484      4.077693      1.073875
  C      -4.546669      3.854759      0.433387
  C      -5.663698      4.365510     -0.251516
  C      -6.900222      3.705640     -0.178701
  C      -7.019234      2.531782      0.572061
  F      -8.222932      1.927509      0.618483
  C      -5.941291      1.993059      1.289090
  C      -6.059441      0.735584      2.102393
  O      -6.836962     -0.205140      1.823003
  N      -5.174015      0.725582      3.182120
  C      -5.182608     -0.296190      4.121658
  C      -4.708282      2.678035      1.190842
  C      -6.889182      9.809315     -1.845351
  C      -6.850471      8.578448     -0.972904
  O      -7.489254      7.585240     -1.277437
  C      -5.994698      8.588848      0.253465
  C      -5.032776      9.588617      0.499345
  C      -4.209755      9.517615      1.621573
  C      -4.338892      8.436631      2.490460
  F      -3.533431      8.417339      3.573578
  C      -5.298464      7.423790      2.293233
  C      -5.481864      6.202240      3.153003
  O      -6.644502      5.713377      3.312810
  N      -4.270514      5.686599      3.646241
  C      -4.329650      4.431715      4.011133
  C      -6.128803      7.540287      1.172630
  C     -12.523571     -3.094099      3.868574
  C     -11.672269     -2.484677      4.958036
  O     -11.653724     -2.971127      6.088881
  C     -10.855870     -1.285969      4.620494
  C     -10.830393     -0.732516      3.337205
  C     -10.047658      0.374789      3.065646
  C      -9.278836      0.922307      4.077831
  F      -8.563062      2.017609      3.782275
  C      -9.266387      0.404268      5.368325
  C      -8.446667      0.957237      6.483933
  O      -8.839733      0.853458      7.616798
  N      -7.227849      1.466807      6.102512
  C      -6.540132      2.189997      6.972133
  C     -10.081437     -0.695907      5.614173
  H      -3.746491      6.548186     -0.152690
  H      -1.997821      6.141115     -0.352855
  H      -3.237611      5.524737     -1.514980
  H      -5.590539      5.290834     -0.831633
  H      -7.778748      4.097260     -0.688717
  H      -5.910689     -1.097370      4.146328
  H      -3.835193      2.279865      1.709794
  H      -7.165834     10.698106     -1.265607
  H      -5.894786      9.998374     -2.274995
  H      -7.612863      9.660820     -2.655590
  H      -4.913112     10.426175     -0.189564
  H      -3.463810     10.287693      1.838335
  H      -5.318179      3.900087      3.840790
  H      -6.887247      6.773808      1.003908
  H     -13.056645     -3.955392      4.277665
  H     -11.898291     -3.412412      3.019923
  H     -13.251180     -2.361672      3.476360
  H     -11.424228     -1.164803      2.539405
  H     -10.016545      0.827110      2.081060
  H      -6.952936      2.519577      7.940157
  H     -10.104039     -1.112583      6.614901
86
Coordinates from ORCA-job orca E -6614.032701453592
  N      -4.266736      0.042972      5.042039
  Mo     -4.545548      1.957577      4.805066
  N      -5.306830      2.524132      6.615543
  C      -4.400224      3.201086      7.511760
  C      -3.149150      2.333297      7.607364
  N      -2.757281      1.794209      6.264096
  C      -2.402271      0.345570      6.380064
  C      -3.658669     -0.512453      6.220000
  C      -1.647242      2.556444      5.641964
  C      -2.154466      3.885457      5.106441
  N      -3.433568      3.598773      4.494835
  H      -3.389538     -1.567328      6.096721
  H      -4.329558     -0.421180      7.084838
  H      -1.726325      0.108524      5.558769
  H      -1.879878      0.151917      7.330514
  H      -2.274890      4.636092      5.893394
  H      -1.451363      4.288883      4.372663
  H      -0.818390      2.687799      6.353005
  H      -1.299610      1.960075      4.806250
  H      -4.840091      3.332621      8.505439
  H      -4.162003      4.194683      7.117531
  H      -3.370529      1.476492      8.248640
  H      -2.301993      2.872469      8.045019
  C      -3.071669      5.742709     -0.458094
  C      -3.226273      4.522021      0.404370
  O      -2.305994      4.094126      1.064500
  C      -4.570073      3.849606      0.427817
  C      -5.707158      4.348276     -0.252827
  C      -6.924018      3.679981     -0.182280
  C      -7.002747      2.511025      0.559373
  F      -8.197094      1.895713      0.602289
  C      -5.908975      1.986760      1.274100
  C      -5.987942      0.737276      2.083475
  O      -6.693393     -0.191830      1.821432
  N      -5.124193      0.739867      3.164673
  C      -5.131174     -0.270694      4.085779
  C      -4.703887      2.682540      1.180784
  C      -6.845695      9.828363     -1.850127
  C      -6.832074      8.600496     -0.962448
  O      -7.500406      7.618349     -1.245010
  C      -5.975262      8.599288      0.258534
  C      -5.010942      9.579479      0.494607
  C      -4.197131      9.498426      1.617932
  C      -4.338024      8.423717      2.495726
  F      -3.540430      8.390888      3.578172
  C      -5.290860      7.429247      2.303567
  C      -5.466094      6.212899      3.165502
  O      -6.600946      5.717074      3.308283
  N      -4.272570      5.701117      3.673701
  C      -4.333439      4.446106      4.032965
  C      -6.115893      7.556794      1.184611
  C     -12.554476     -3.114376      3.918854
  C     -11.692763     -2.485092      4.987630
  O     -11.667602     -2.933923      6.114928
  C     -10.874144     -1.291399      4.625870
  C     -10.858150     -0.730299      3.315893
  C     -10.075533      0.386733      3.022081
  C      -9.295540      0.937358      4.032897
  F      -8.578206      2.042792      3.711179
  C      -9.269338      0.403498      5.355379
  C      -8.433034      0.949214      6.476165
  O      -8.813189      0.825055      7.662825
  N      -7.225150      1.463361      6.074328
  C      -6.541592      2.168246      6.951116
  C     -10.086697     -0.704810      5.624776
  H      -3.790632      6.517813     -0.158960
  H      -2.058779      6.115758     -0.359160
  H      -3.278626      5.509194     -1.515487
  H      -5.660207      5.268009     -0.827060
  H      -7.824859      4.062984     -0.687611
  H      -5.845439     -1.063858      4.092847
  H      -3.820390      2.297693      1.693534
  H      -7.093696     10.734074     -1.279291
  H      -5.849408      9.988036     -2.294432
  H      -7.579131      9.686118     -2.650784
  H      -4.883499     10.411836     -0.199426
  H      -3.451440     10.252785      1.828715
  H      -5.316118      3.913785      3.848897
  H      -6.874719      6.803464      1.021415
  H     -13.087624     -3.963048      4.343365
  H     -11.939085     -3.449743      3.079943
  H     -13.278636     -2.392429      3.517452
  H     -11.461641     -1.163917      2.515505
  H     -10.052670      0.841466      2.020340
  H      -6.957575      2.479548      7.922112
  H     -10.102301     -1.127808      6.647144
86
Coordinates from ORCA-job orca E -6614.033589997194
  N      -4.298980      0.039613      5.069009
  Mo     -4.552858      1.963577      4.832459
  N      -5.290706      2.547429      6.657463
  C      -4.364500      3.217764      7.550429
  C      -3.125341      2.328157      7.630147
  N      -2.752227      1.778021      6.271093
  C      -2.415247      0.317010      6.383606
  C      -3.687956     -0.528100      6.239477
  C      -1.625987      2.530493      5.630489
  C      -2.117193      3.872629      5.101060
  N      -3.412335      3.597873      4.505328
  H      -3.434770     -1.593147      6.112446
  H      -4.352564     -0.425768      7.116056
  H      -1.746338      0.065460      5.550155
  H      -1.886735      0.119885      7.328777
  H      -2.216545      4.634661      5.894064
  H      -1.410476      4.266529      4.351473
  H      -0.782260      2.654011      6.332680
  H      -1.293537      1.918588      4.779191
  H      -4.795137      3.358025      8.556147
  H      -4.111483      4.213397      7.152800
  H      -3.358435      1.471477      8.276604
  H      -2.260151      2.858067      8.062317
  C      -3.094478      5.737484     -0.447767
  C      -3.261263      4.517243      0.411884
  O      -2.344272      4.083259      1.073842
  C      -4.587798      3.858928      0.437599
  C      -5.697236      4.360567     -0.256791
  C      -6.904450      3.707796     -0.186660
  C      -7.008408      2.553451      0.571638
  F      -8.209750      1.950308      0.615365
  C      -5.929013      2.026620      1.299284
  C      -6.048048      0.777950      2.120705
  O      -6.823255     -0.158392      1.845416
  N      -5.166916      0.760191      3.197450
  C      -5.185177     -0.271443      4.118625
  C      -4.725817      2.705606      1.200133
  C      -6.929667      9.727553     -1.838444
  C      -6.886550      8.508968     -0.945676
  O      -7.564568      7.499776     -1.199040
  C      -5.999199      8.546120      0.254300
  C      -5.042230      9.549947      0.464252
  C      -4.209806      9.502945      1.576492
  C      -4.322486      8.439672      2.468776
  F      -3.507058      8.439949      3.540490
  C      -5.266515      7.419932      2.299950
  C      -5.413885      6.216124      3.173154
  O      -6.486912      5.698003      3.305999
  N      -4.229024      5.719800      3.677273
  C      -4.310733      4.457637      4.047231
  C      -6.108349      7.514286      1.190164
  C     -12.515200     -3.067376      3.782066
  C     -11.663539     -2.461937      4.886066
  O     -11.636646     -2.973147      6.015704
  C     -10.847825     -1.254766      4.573690
  C     -10.825221     -0.693614      3.297776
  C     -10.042044      0.419903      3.048811
  C      -9.267118      0.966916      4.077847
  F      -8.547586      2.073334      3.801826
  C      -9.250821      0.435479      5.368811
  C      -8.426445      0.975032      6.510370
  O      -8.811784      0.832781      7.695649
  N      -7.217773      1.497501      6.123720
  C      -6.528104      2.205078      6.998187
  C     -10.067158     -0.671493      5.591442
  H      -3.801340      6.516678     -0.157248
  H      -2.078089      6.103857     -0.350171
  H      -3.299684      5.502138     -1.492698
  H      -5.631298      5.272641     -0.843485
  H      -7.779755      4.088854     -0.702464
  H      -5.944847     -1.093275      4.136474
  H      -3.855759      2.323370      1.723729
  H      -7.171356     10.636478     -1.264026
  H      -5.947747      9.898822     -2.307010
  H      -7.679216      9.566508     -2.619194
  H      -4.940920     10.374285     -0.239679
  H      -3.470331     10.278262      1.768417
  H      -5.306588      3.938047      3.872609
  H      -6.863327      6.742558      1.046568
  H     -13.043265     -3.943082      4.180272
  H     -11.898172     -3.375469      2.918594
  H     -13.237424     -2.333753      3.407295
  H     -11.421986     -1.124756      2.487200
  H     -10.013621      0.874123      2.072695
  H      -6.936524      2.522818      7.971965
  H     -10.089262     -1.092880      6.585619
86
Coordinates from ORCA-job orca E -6614.032601676643
  N      -4.298987      0.026519      5.064033
  Mo     -4.576070      1.949228      4.825550
  N      -5.311450      2.528513      6.653563
  C      -4.386573      3.205893      7.545777
  C      -3.137991      2.328652      7.622290
  N      -2.765413      1.781760      6.260194
  C      -2.412867      0.323681      6.374479
  C      -3.679880     -0.533668      6.233110
  C      -1.648347      2.546741      5.610152
  C      -2.153750      3.884594      5.073514
  N      -3.450194      3.593167      4.484559
  H      -3.418199     -1.598047      6.105536
  H      -4.343439     -0.437486      7.112198
  H      -1.742827      0.078080      5.536176
  H      -1.878771      0.131926      7.317238
  H      -2.255072      4.652806      5.864698
  H      -1.452961      4.282275      4.315664
  H      -0.802508      2.679521      6.308158
  H      -1.312949      1.931582      4.755162
  H      -4.816031      3.342993      8.556206
  H      -4.143877      4.206643      7.145177
  H      -3.358880      1.469039      8.272733
  H      -2.275527      2.867366      8.051868
  C      -3.003928      5.757677     -0.458774
  C      -3.187154      4.520444      0.403753
  O      -2.210400      4.054185      1.070687
  C      -4.534700      3.868550      0.439194
  C      -5.638050      4.392362     -0.242294
  C      -6.880794      3.749614     -0.166619
  C      -7.013413      2.575813      0.583633
  F      -8.227858      1.985090      0.632220
  C      -5.938714      2.025883      1.297139
  C      -6.066757      0.766135      2.102779
  O      -6.858905     -0.172331      1.804506
  N      -5.182929      0.738582      3.184400
  C      -5.185124     -0.292654      4.115797
  C      -4.703105      2.696924      1.197263
  C      -6.906595      9.794257     -1.849308
  C      -6.868576      8.563844     -0.973337
  O      -7.534822      7.558457     -1.255165
  C      -5.988381      8.587009      0.236360
  C      -5.012874      9.593558      0.464077
  C      -4.174562      9.532726      1.576127
  C      -4.299677      8.457623      2.452848
  F      -3.480611      8.450924      3.528577
  C      -5.273051      7.436374      2.271203
  C      -5.458576      6.223180      3.138971
  O      -6.597593      5.736130      3.304924
  N      -4.266242      5.701836      3.637774
  C      -4.350257      4.444794      4.022205
  C      -6.116264      7.544117      1.159586
  C     -12.528508     -3.152813      3.872721
  C     -11.678421     -2.534280      4.962228
  O     -11.661103     -3.033377      6.099006
  C     -10.866855     -1.309768      4.622552
  C     -10.852293     -0.727754      3.324544
  C     -10.077262      0.406609      3.046516
  C      -9.303834      0.948413      4.073574
  F      -8.590540      2.071090      3.771887
  C      -9.281917      0.400604      5.381280
  C      -8.460716      0.941272      6.518572
  O      -8.851057      0.817220      7.682739
  N      -7.243217      1.466120      6.129945
  C      -6.545138      2.180077      7.000861
  C     -10.090140     -0.722053      5.628385
  H      -3.712130      6.548970     -0.151846
  H      -1.956405      6.125562     -0.366543
  H      -3.222684      5.520559     -1.517667
  H      -5.550389      5.315838     -0.824495
  H      -7.749314      4.148946     -0.672639
  H      -5.925078     -1.112393      4.135683
  H      -3.833730      2.291722      1.713498
  H      -7.163168     10.691656     -1.264148
  H      -5.917813      9.974988     -2.302026
  H      -7.647028      9.644669     -2.642476
  H      -4.899858     10.426243     -0.229637
  H      -3.419879     10.309598      1.780692
  H      -5.339267      3.920834      3.851031
  H      -6.885623      6.774033      1.003379
  H     -13.059715     -4.023812      4.283703
  H     -11.900932     -3.469077      3.023752
  H     -13.261086     -2.424652      3.483236
  H     -11.447220     -1.154784      2.517578
  H     -10.054802      0.884207      2.046663
  H      -6.948065      2.497605      7.977557
  H     -10.104732     -1.159109      6.639676
86
Coordinates from ORCA-job orca E -6614.031729046186
  N      -4.271830      0.023766      5.061425
  Mo     -4.564163      1.939842      4.823101
  N      -5.304382      2.519122      6.642060
  C      -4.388515      3.202277      7.532854
  C      -3.136594      2.333338      7.612958
  N      -2.758418      1.788246      6.256721
  C      -2.393439      0.335480      6.373722
  C      -3.649201     -0.529573      6.233144
  C      -1.651342      2.558375      5.610042
  C      -2.167459      3.887536      5.072716
  N      -3.458241      3.588683      4.483666
  H      -3.378029     -1.587850      6.106421
  H      -4.311029     -0.438609      7.108739
  H      -1.721949      0.096434      5.540471
  H      -1.859737      0.148978      7.318518
  H      -2.277530      4.650064      5.860198
  H      -1.472563      4.289415      4.319731
  H      -0.810619      2.697860      6.309006
  H      -1.311061      1.949944      4.762853
  H      -4.820636      3.337157      8.537898
  H      -4.151884      4.201474      7.131954
  H      -3.352650      1.474085      8.261323
  H      -2.281205      2.876677      8.041525
  C      -3.007111      5.743333     -0.442333
  C      -3.196662      4.502761      0.416538
  O      -2.263040      4.049871      1.086118
  C      -4.541587      3.839300      0.440278
  C      -5.665747      4.354962     -0.243482
  C      -6.905808      3.699026     -0.171819
  C      -7.016195      2.520740      0.576122
  F      -8.224445      1.920406      0.622716
  C      -5.930432      1.978945      1.293058
  C      -6.026590      0.726536      2.103819
  O      -6.742986     -0.208529      1.834944
  N      -5.154600      0.724091      3.180715
  C      -5.150925     -0.298930      4.110885
  C      -4.700084      2.663450      1.197687
  C      -6.889727      9.845599     -1.854266
  C      -6.860220      8.609770     -0.985686
  O      -7.507443      7.629552     -1.294225
  C      -6.004029      8.603798      0.241314
  C      -5.038231      9.594177      0.491110
  C      -4.215880      9.510687      1.614575
  C      -4.348931      8.427534      2.480399
  F      -3.544154      8.398528      3.565561
  C      -5.310177      7.422968      2.278461
  C      -5.494822      6.200854      3.134907
  O      -6.665266      5.720032      3.293486
  N      -4.292864      5.680052      3.636779
  C      -4.363844      4.433218      4.019078
  C      -6.140619      7.552114      1.157312
  C     -12.556520     -3.072055      3.882324
  C     -11.705022     -2.447773      4.958688
  O     -11.702716     -2.890290      6.076261
  C     -10.869736     -1.270749      4.616884
  C     -10.826096     -0.740115      3.344017
  C     -10.024817      0.351329      3.071269
  C      -9.255125      0.901106      4.073044
  F      -8.515627      1.972560      3.778182
  C      -9.259194      0.401745      5.355676
  C      -8.434699      0.945780      6.474051
  O      -8.840057      0.836216      7.643372
  N      -7.217532      1.453136      6.095593
  C      -6.537782      2.163860      6.978272
  C     -10.093534     -0.679937      5.601684
  H      -3.718161      6.539524     -0.147070
  H      -1.973582      6.111575     -0.335160
  H      -3.212357      5.511387     -1.503277
  H      -5.598173      5.280284     -0.821783
  H      -7.795236      4.097073     -0.679017
  H      -5.872321     -1.107892      4.128669
  H      -3.820893      2.264163      1.717474
  H      -7.156752     10.734724     -1.269293
  H      -5.894998     10.025675     -2.284860
  H      -7.615477      9.708517     -2.665791
  H      -4.915700     10.433665     -0.195421
  H      -3.468032     10.273520      1.835545
  H      -5.349244      3.903017      3.849919
  H      -6.902507      6.793044      0.985132
  H     -13.103564     -3.923333      4.296243
  H     -11.925096     -3.406405      3.052076
  H     -13.275722     -2.343663      3.473868
  H     -11.419762     -1.175263      2.553854
  H      -9.978574      0.782987      2.094676
  H      -6.953798      2.481854      7.948113
  H     -10.129094     -1.080989      6.598028
86
Coordinates from ORCA-job orca E -6614.033391746699
  N      -4.288231      0.038883      5.054269
  Mo     -4.575707      1.958199      4.830586
  N      -5.307019      2.534906      6.657585
  C      -4.384004      3.210753      7.544998
  C      -3.133869      2.335894      7.613614
  N      -2.765029      1.796321      6.253720
  C      -2.403203      0.343412      6.361790
  C      -3.662131     -0.521733      6.220094
  C      -1.658644      2.565567      5.609958
  C      -2.173449      3.898098      5.083690
  N      -3.466583      3.607415      4.495636
  H      -3.393663     -1.578980      6.087796
  H      -4.322421     -0.432895      7.097904
  H      -1.736312      0.106401      5.527780
  H      -1.866863      0.154106      7.304734
  H      -2.278281      4.654995      5.874342
  H      -1.480093      4.300959      4.332884
  H      -0.815088      2.700045      6.307462
  H      -1.323191      1.964722      4.762119
  H      -4.808601      3.341815      8.550403
  H      -4.146425      4.208005      7.149667
  H      -3.351056      1.475748      8.257580
  H      -2.273832      2.873108      8.039873
  C      -3.103796      5.720543     -0.426095
  C      -3.283540      4.497714      0.428028
  O      -2.391071      4.064723      1.085466
  C      -4.612826      3.834557      0.443564
  C      -5.737485      4.332930     -0.254286
  C      -6.943098      3.674321     -0.186871
  C      -7.033936      2.518606      0.567575
  F      -8.228423      1.911158      0.608217
  C      -5.946847      1.995076      1.297019
  C      -6.042055      0.749593      2.115104
  O      -6.767581     -0.181501      1.855503
  N      -5.169947      0.747231      3.190543
  C      -5.168957     -0.279230      4.108330
  C      -4.745321      2.679569      1.204603
  C      -6.805720      9.840674     -1.862990
  C      -6.805220      8.613077     -0.980870
  O      -7.481412      7.637603     -1.260877
  C      -5.949514      8.607111      0.235801
  C      -4.981963      9.578173      0.471488
  C      -4.175477      9.492706      1.594415
  C      -4.327935      8.421164      2.472209
  F      -3.538366      8.382573      3.555646
  C      -5.282919      7.435438      2.280112
  C      -5.468768      6.228884      3.148752
  O      -6.578874      5.736540      3.279570
  N      -4.283595      5.711265      3.653207
  C      -4.367108      4.460544      4.036133
  C      -6.099719      7.566429      1.160311
  C     -12.503588     -3.120247      3.846921
  C     -11.649031     -2.514665      4.944707
  O     -11.610211     -3.022506      6.079334
  C     -10.843941     -1.299221      4.613046
  C     -10.835692     -0.719008      3.319608
  C     -10.061608      0.403905      3.055998
  C      -9.282442      0.947159      4.078980
  F      -8.570432      2.064942      3.783302
  C      -9.253026      0.399370      5.385437
  C      -8.426333      0.939411      6.519850
  O      -8.799894      0.802802      7.679611
  N      -7.225187      1.471278      6.129125
  C      -6.538672      2.179964      7.003674
  C     -10.060437     -0.719313      5.626462
  H      -3.813805      6.504272     -0.139556
  H      -2.093646      6.085842     -0.314920
  H      -3.300122      5.486780     -1.478698
  H      -5.681273      5.243794     -0.838682
  H      -7.830766      4.054360     -0.704452
  H      -5.893992     -1.093937      4.122529
  H      -3.869689      2.300656      1.731890
  H      -7.043317     10.748115     -1.291369
  H      -5.809875      9.991985     -2.304854
  H      -7.537966      9.705132     -2.661769
  H      -4.846630     10.408773     -0.222064
  H      -3.426891     10.242025      1.806549
  H      -5.359228      3.939835      3.863754
  H      -6.864093      6.820238      0.996910
  H     -13.025759     -3.994893      4.255810
  H     -11.885665     -3.431931      2.976585
  H     -13.234635     -2.380061      3.470815
  H     -11.436915     -1.146472      2.509930
  H     -10.044989      0.868688      2.069498
  H      -6.945852      2.488336      7.979858
  H     -10.071626     -1.152780      6.634427
86
Coordinates from ORCA-job orca E -6614.030847270128
  N      -4.276024      0.029973      5.064445
  Mo     -4.564577      1.949597      4.846003
  N      -5.295462      2.520964      6.672194
  C      -4.372656      3.189420      7.566668
  C      -3.123591      2.313644      7.633142
  N      -2.752478      1.780387      6.271096
  C      -2.390682      0.325621      6.374965
  C      -3.651902     -0.535224      6.229222
  C      -1.644363      2.551307      5.627475
  C      -2.156999      3.886007      5.098506
  N      -3.451627      3.596951      4.511039
  H      -3.383756     -1.595443      6.091577
  H      -4.312982     -0.451356      7.109692
  H      -1.721176      0.092465      5.536474
  H      -1.854765      0.129796      7.316125
  H      -2.260916      4.646325      5.890381
  H      -1.461624      4.288320      4.345034
  H      -0.801723      2.680633      6.324970
  H      -1.308419      1.946828      4.775368
  H      -4.799554      3.315473      8.574306
  H      -4.134141      4.190464      7.175767
  H      -3.339348      1.449624      8.273368
  H      -2.264263      2.847491      8.063577
  C      -3.020669      5.735278     -0.460522
  C      -3.182798      4.508712      0.396341
  O      -2.200677      4.049046      1.049195
  C      -4.529558      3.869225      0.440221
  C      -5.635995      4.392999     -0.232764
  C      -6.867058      3.761547     -0.148486
  C      -6.986378      2.602503      0.600982
  F      -8.196502      2.018100      0.658366
  C      -5.912376      2.052723      1.307850
  C      -6.048388      0.791649      2.113409
  O      -6.860358     -0.143308      1.794320
  N      -5.161967      0.749466      3.196962
  C      -5.159341     -0.283486      4.113045
  C      -4.689917      2.711272      1.197921
  C      -6.964745      9.715976     -1.848960
  C      -6.914165      8.496799     -0.953454
  O      -7.586599      7.479926     -1.207401
  C      -6.020977      8.540378      0.246808
  C      -5.060736      9.548801      0.454605
  C      -4.218675      9.503768      1.562498
  C      -4.323645      8.440194      2.452625
  F      -3.499543      8.447787      3.521781
  C      -5.275639      7.416756      2.286987
  C      -5.430844      6.216677      3.160755
  O      -6.518932      5.725698      3.335193
  N      -4.249680      5.709209      3.653835
  C      -4.345403      4.454978      4.045202
  C      -6.126691      7.509781      1.182215
  C     -12.547083     -3.071415      3.815855
  C     -11.693633     -2.461633      4.908945
  O     -11.689158     -2.949086      6.042175
  C     -10.870065     -1.263239      4.587032
  C     -10.851501     -0.688693      3.288424
  C     -10.066648      0.426770      3.021534
  C      -9.286145      0.963902      4.055411
  F      -8.561851      2.067921      3.762499
  C      -9.267295      0.419870      5.370284
  C      -8.441256      0.953163      6.515545
  O      -8.841983      0.818984      7.712040
  N      -7.217441      1.471005      6.127909
  C      -6.531036      2.172113      7.010283
  C     -10.085970     -0.685706      5.605821
  H      -3.724531      6.509264     -0.140004
  H      -1.993792      6.100080     -0.377702
  H      -3.246122      5.511495     -1.514929
  H      -5.551923      5.307957     -0.816163
  H      -7.740489      4.159338     -0.647386
  H      -5.884335     -1.095555      4.125493
  H      -3.822780      2.308690      1.705534
  H      -7.212368     10.619737     -1.272313
  H      -5.984224      9.890747     -2.317789
  H      -7.712967      9.557970     -2.631442
  H      -4.963631     10.372651     -0.249358
  H      -3.477117     10.283330      1.754608
  H      -5.334192      3.934888      3.870813
  H      -6.883072      6.734753      1.039177
  H     -13.083437     -3.920976      4.214668
  H     -11.933089     -3.391895      2.984134
  H     -13.263143     -2.357976      3.421526
  H     -11.451370     -1.112591      2.477368
  H     -10.039942      0.893061      2.026650
  H      -6.942148      2.481138      7.985994
  H     -10.105375     -1.115941      6.612779
86
Coordinates from ORCA-job orca E -6614.036636209345
  N      -4.277001      0.024436      5.055624
  Mo     -4.582835      1.940812      4.829292
  N      -5.311358      2.518053      6.656925
  C      -4.388839      3.200319      7.543212
  C      -3.133523      2.333482      7.608511
  N      -2.765197      1.794446      6.244892
  C      -2.390443      0.343135      6.354641
  C      -3.642596     -0.531033      6.219797
  C      -1.665335      2.572536      5.592250
  C      -2.192724      3.899669      5.061703
  N      -3.487933      3.596192      4.480250
  H      -3.365667     -1.587327      6.086759
  H      -4.300157     -0.447760      7.101006
  H      -1.723623      0.110626      5.516136
  H      -1.848475      0.159146      7.295232
  H      -2.299950      4.661571      5.851134
  H      -1.504099      4.305426      4.303750
  H      -0.818728      2.714990      6.286537
  H      -1.327060      1.968857      4.740742
  H      -4.812411      3.329384      8.552718
  H      -4.157849      4.201138      7.145733
  H      -3.342280      1.470706      8.255288
  H      -2.274084      2.877344      8.032743
  C      -3.034320      5.719755     -0.402058
  C      -3.225655      4.483516      0.446476
  O      -2.323060      4.032823      1.102128
  C      -4.564571      3.830471      0.463470
  C      -5.679230      4.351182     -0.226767
  C      -6.907568      3.704228     -0.160285
  C      -7.023998      2.531695      0.587403
  F      -8.233848      1.939743      0.626951
  C      -5.943057      1.985675      1.310107
  C      -6.046529      0.733004      2.118906
  O      -6.770996     -0.193210      1.853486
  N      -5.172750      0.726641      3.189267
  C      -5.160595     -0.301620      4.110583
  C      -4.721063      2.661481      1.218760
  C      -6.850007      9.858255     -1.870550
  C      -6.841481      8.625499     -0.993103
  O      -7.523450      7.644492     -1.274007
  C      -5.973699      8.621458      0.220397
  C      -4.991900      9.603336      0.455594
  C      -4.171127      9.519351      1.575245
  C      -4.321052      8.442056      2.451212
  F      -3.517877      8.409645      3.532680
  C      -5.293953      7.445282      2.260914
  C      -5.492766      6.230367      3.128621
  O      -6.650294      5.756327      3.277319
  N      -4.298095      5.695953      3.632880
  C      -4.393307      4.443940      4.015291
  C      -6.122813      7.575554      1.143586
  C     -12.531262     -3.115011      3.857168
  C     -11.682226     -2.505271      4.953977
  O     -11.667896     -2.997979      6.085906
  C     -10.860604     -1.299348      4.623654
  C     -10.834649     -0.732305      3.339628
  C     -10.047071      0.384170      3.073555
  C      -9.273451      0.925367      4.090975
  F      -8.546771      2.029506      3.798292
  C      -9.261631      0.390652      5.386002
  C      -8.438287      0.929455      6.514040
  O      -8.819494      0.806114      7.662234
  N      -7.232293      1.449540      6.129386
  C      -6.543675      2.160147      7.004817
  C     -10.082493     -0.718113      5.627765
  H      -3.742475      6.509605     -0.107284
  H      -2.009153      6.082668     -0.288903
  H      -3.232459      5.493630     -1.460194
  H      -5.606236      5.272212     -0.805233
  H      -7.787485      4.103935     -0.671417
  H      -5.886375     -1.128530      4.129679
  H      -3.848509      2.263508      1.742993
  H      -7.088743     10.765780     -1.288518
  H      -5.853148     10.015504     -2.320169
  H      -7.590494      9.722656     -2.666700
  H      -4.859745     10.437614     -0.236494
  H      -3.413677     10.276294      1.787348
  H      -5.383606      3.922746      3.845908
  H      -6.895987      6.823603      0.980260
  H     -13.068498     -3.988127      4.263307
  H     -11.901424     -3.433398      2.999797
  H     -13.257716     -2.375623      3.469455
  H     -11.430884     -1.159198      2.533939
  H     -10.016836      0.841978      2.088680
  H      -6.950708      2.472525      7.980991
  H     -10.105203     -1.143512      6.632115
86
Coordinates from ORCA-job orca E -6614.028212319549
  N      -4.277713      0.014417      5.050115
  Mo     -4.598846      1.933563      4.828415
  N      -5.312855      2.523315      6.660725
  C      -4.381932      3.205704      7.537713
  C      -3.124613      2.337834      7.590941
  N      -2.770325      1.799551      6.224127
  C      -2.383949      0.351618      6.334679
  C      -3.631338     -0.535223      6.207660
  C      -1.683014      2.582800      5.557212
  C      -2.222341      3.906333      5.024782
  N      -3.520513      3.594478      4.456040
  H      -3.345778     -1.589875      6.071584
  H      -4.283687     -0.459820      7.094659
  H      -1.720743      0.122797      5.491251
  H      -1.834895      0.173869      7.271899
  H      -2.323640      4.670574      5.812349
  H      -1.544156      4.312800      4.257961
  H      -0.831500      2.730598      6.242582
  H      -1.352618      1.978405      4.704246
  H      -4.795078      3.335797      8.552711
  H      -4.154189      4.206841      7.135236
  H      -3.327032      1.474570      8.240202
  H      -2.260456      2.881193      8.004947
  C      -2.947489      5.684179     -0.379161
  C      -3.160304      4.440972      0.461434
  O      -2.216712      3.958690      1.130319
  C      -4.527818      3.803191      0.467704
  C      -5.650463      4.337204     -0.227499
  C      -6.894467      3.701885     -0.167149
  C      -7.022380      2.529497      0.581092
  F      -8.242062      1.947367      0.615078
  C      -5.941368      1.973183      1.308757
  C      -6.061949      0.721963      2.116393
  O      -6.819552     -0.207662      1.842879
  N      -5.183810      0.713320      3.190820
  C      -5.164097     -0.314849      4.111235
  C      -4.699293      2.634035      1.222378
  C      -6.864287      9.868361     -1.857500
  C      -6.825621      8.646208     -0.992900
  O      -7.441374      7.685628     -1.298910
  C      -5.991494      8.629337      0.231745
  C      -5.060764      9.597556      0.493255
  C      -4.265133      9.500225      1.620052
  C      -4.392894      8.423277      2.478309
  F      -3.617095      8.375216      3.568514
  C      -5.317422      7.441032      2.262174
  C      -5.495316      6.229394      3.114601
  O      -6.609291      5.752618      3.239179
  N      -4.312259      5.691032      3.615881
  C      -4.422809      4.437669      3.991511
  C      -6.120704      7.584195      1.137191
  C     -12.524293     -3.095332      3.873531
  C     -11.681041     -2.484461      4.968111
  O     -11.668870     -2.961201      6.096266
  C     -10.861701     -1.278669      4.628852
  C     -10.829350     -0.717206      3.344456
  C     -10.039743      0.393205      3.076144
  C      -9.270749      0.934633      4.093159
  F      -8.536938      2.033410      3.795567
  C      -9.268588      0.407545      5.387808
  C      -8.453908      0.948077      6.520365
  O      -8.854166      0.824540      7.690741
  N      -7.235536      1.460118      6.139780
  C      -6.542956      2.172579      7.014139
  C     -10.089716     -0.695956      5.631123
  H      -3.648803      6.488308     -0.073589
  H      -1.904008      6.028494     -0.260719
  H      -3.154277      5.468132     -1.444160
  H      -5.567168      5.258625     -0.805301
  H      -7.776379      4.112362     -0.683286
  H      -5.881266     -1.138646      4.131573
  H      -3.826401      2.224915      1.750101
  H      -7.135828     10.738229     -1.293065
  H      -5.888408     10.048706     -2.266856
  H      -7.573701      9.737814     -2.668197
  H      -4.943334     10.431418     -0.185789
  H      -3.543635     10.246724      1.850633
  H      -5.410312      3.917485      3.832399
  H      -6.857895      6.841464      0.956022
  H     -13.059387     -3.975645      4.293547
  H     -11.877814     -3.415585      3.010980
  H     -13.263606     -2.346069      3.477946
  H     -11.420537     -1.144446      2.539965
  H     -10.003637      0.846386      2.089890
  H      -6.950520      2.489117      7.988284
  H     -10.118487     -1.120090      6.636504
86
Coordinates from ORCA-job orca E -6614.034542009585
  N      -4.276342      0.016515      5.069048
  Mo     -4.595283      1.934050      4.852200
  N      -5.304734      2.515936      6.684749
  C      -4.374041      3.193495      7.566031
  C      -3.118234      2.325600      7.615247
  N      -2.764384      1.792255      6.245996
  C      -2.378903      0.343553      6.352119
  C      -3.628366     -0.538132      6.224833
  C      -1.675717      2.575831      5.579632
  C      -2.214110      3.899663      5.048358
  N      -3.513624      3.590608      4.480240
  H      -3.345922     -1.593724      6.084916
  H      -4.278466     -0.462699      7.113464
  H      -1.716503      0.116272      5.507054
  H      -1.828649      0.162148      7.287460
  H      -2.315280      4.663977      5.835789
  H      -1.535385      4.305545      4.282020
  H      -0.824248      2.721485      6.264528
  H      -1.345045      1.972323      4.725563
  H      -4.787875      3.318397      8.580446
  H      -4.146248      4.196119      7.169259
  H      -3.321099      1.460321      8.259874
  H      -2.254847      2.865762      8.032123
  C      -2.994018      5.705584     -0.406877
  C      -3.177154      4.463922      0.434139
  O      -2.212325      3.982921      1.088386
  C      -4.535188      3.832018      0.464587
  C      -5.643082      4.369578     -0.209237
  C      -6.877270      3.745226     -0.132789
  C      -7.001584      2.580337      0.612011
  F      -8.211481      2.004305      0.662995
  C      -5.934928      2.019237      1.321251
  C      -6.072962      0.758870      2.127126
  O      -6.880135     -0.178908      1.821589
  N      -5.185186      0.726395      3.208429
  C      -5.166631     -0.307812      4.128873
  C      -4.704974      2.668556      1.217773
  C      -6.932022      9.776778     -1.866617
  C      -6.893574      8.554220     -0.973144
  O      -7.580157      7.543500     -1.232348
  C      -6.001284      8.580141      0.231035
  C      -5.027013      9.577054      0.444507
  C      -4.190764      9.515382      1.557997
  C      -4.314854      8.448624      2.448773
  F      -3.496783      8.439038      3.524034
  C      -5.280397      7.436978      2.277600
  C      -5.462299      6.235175      3.154419
  O      -6.566852      5.763801      3.316181
  N      -4.286508      5.698087      3.643530
  C      -4.413694      4.442050      4.014058
  C      -6.123779      7.546607      1.166955
  C     -12.524531     -3.080625      3.811599
  C     -11.678902     -2.477023      4.907855
  O     -11.669705     -2.956470      6.025243
  C     -10.860446     -1.271027      4.588028
  C     -10.833292     -0.693689      3.304887
  C     -10.047650      0.420390      3.050341
  C      -9.274047      0.953061      4.081389
  F      -8.546579      2.056640      3.797095
  C      -9.265949      0.408425      5.379211
  C      -8.448565      0.934876      6.528078
  O      -8.859704      0.790857      7.727114
  N      -7.222449      1.458134      6.150712
  C      -6.535533      2.162300      7.032885
  C     -10.084468     -0.697794      5.604863
  H      -3.691055      6.494447     -0.085827
  H      -1.960653      6.059850     -0.311980
  H      -3.217755      5.491429     -1.462190
  H      -5.558172      5.289119     -0.786749
  H      -7.753019      4.156237     -0.632290
  H      -5.880844     -1.125927      4.148965
  H      -3.839060      2.257507      1.730181
  H      -7.171501     10.683497     -1.288658
  H      -5.947099      9.939606     -2.332524
  H      -7.683176      9.630722     -2.651333
  H      -4.915839     10.402831     -0.259779
  H      -3.439479     10.285152      1.753982
  H      -5.402229      3.930390      3.852941
  H      -6.891302      6.782624      1.021150
  H     -13.056652     -3.947171      4.211202
  H     -11.893958     -3.389489      2.965450
  H     -13.251700     -2.347889      3.424283
  H     -11.427006     -1.112751      2.493797
  H     -10.015762      0.886889      2.066668
  H      -6.943664      2.471563      8.009205
  H     -10.110445     -1.133811      6.604362
86
Coordinates from ORCA-job orca E -6614.032876901221
  N      -4.268344      0.010064      5.060566
  Mo     -4.601852      1.925351      4.843818
  N      -5.315191      2.507736      6.677519
  C      -4.388670      3.191053      7.558600
  C      -3.128091      2.331010      7.606979
  N      -2.770376      1.798419      6.237053
  C      -2.374852      0.352662      6.345988
  C      -3.616090     -0.538756      6.218618
  C      -1.685070      2.589104      5.569080
  C      -2.230964      3.908536      5.036622
  N      -3.530235      3.589302      4.468904
  H      -3.324989     -1.589510      6.079677
  H      -4.266247     -0.468660      7.105411
  H      -1.710590      0.128852      5.503650
  H      -1.824771      0.177238      7.283708
  H      -2.337301      4.675251      5.823681
  H      -1.553157      4.317279      4.268753
  H      -0.832234      2.742175      6.254694
  H      -1.350552      1.984717      4.713389
  H      -4.803464      3.313508      8.572421
  H      -4.167425      4.193806      7.162659
  H      -3.326809      1.465091      8.250242
  H      -2.266959      2.876776      8.025304
  C      -3.043318      5.722357     -0.371133
  C      -3.223665      4.477487      0.466220
  O      -2.323667      4.024654      1.104560
  C      -4.554198      3.818363      0.479478
  C      -5.657198      4.339349     -0.205633
  C      -6.889432      3.693236     -0.141256
  C      -7.015587      2.519273      0.602168
  F      -8.236944      1.929255      0.641165
  C      -5.939341      1.971269      1.319924
  C      -6.051873      0.716389      2.126181
  O      -6.778296     -0.206083      1.866709
  N      -5.180121      0.710064      3.198267
  C      -5.155741     -0.320861      4.118027
  C      -4.712750      2.646822      1.228679
  C      -6.851886      9.860887     -1.883853
  C      -6.844189      8.629797     -1.006983
  O      -7.547206      7.624784     -1.287347
  C      -5.964210      8.631784      0.205559
  C      -4.965723      9.618578      0.441167
  C      -4.139748      9.533895      1.561585
  C      -4.292368      8.459421      2.439142
  F      -3.482502      8.430363      3.520718
  C      -5.283572      7.457340      2.247626
  C      -5.503365      6.245623      3.114750
  O      -6.682652      5.787293      3.264183
  N      -4.319269      5.688105      3.619402
  C      -4.439232      4.435915      3.998508
  C      -6.116041      7.589118      1.129970
  C     -12.534430     -3.108649      3.830174
  C     -11.685545     -2.506707      4.936199
  O     -11.671557     -3.025099      6.075713
  C     -10.863054     -1.296761      4.619073
  C     -10.843198     -0.718345      3.338058
  C     -10.057402      0.400298      3.081903
  C      -9.276438      0.931613      4.108242
  F      -8.546603      2.031601      3.826370
  C      -9.258790      0.386461      5.402353
  C      -8.432229      0.919515      6.535508
  O      -8.805915      0.785792      7.687558
  N      -7.230743      1.441764      6.154790
  C      -6.543775      2.151160      7.030142
  C     -10.078957     -0.723776      5.633399
  H      -3.754030      6.504334     -0.059099
  H      -2.016521      6.091735     -0.261988
  H      -3.252163      5.502475     -1.435598
  H      -5.576986      5.263643     -0.780168
  H      -7.764231      4.093050     -0.648738
  H      -5.879441     -1.153219      4.135577
  H      -3.840961      2.250613      1.750186
  H      -7.085313     10.764654     -1.296358
  H      -5.856257     10.018687     -2.332510
  H      -7.594820      9.735839     -2.679304
  H      -4.834245     10.448951     -0.252125
  H      -3.374365     10.290401      1.774487
  H      -5.430208      3.921078      3.837362
  H      -6.899514      6.838583      0.966373
  H     -13.067200     -3.970604      4.222808
  H     -11.920297     -3.421918      2.986813
  H     -13.246539     -2.381908      3.446815
  H     -11.443717     -1.137632      2.527082
  H     -10.032821      0.866120      2.099972
  H      -6.947573      2.461035      8.007997
  H     -10.098230     -1.154423      6.632157
86
Coordinates from ORCA-job orca E -6614.037214382482
  N      -4.267825      0.012401      5.059641
  Mo     -4.615723      1.925456      4.855812
  N      -5.314715      2.513195      6.687712
  C      -4.382021      3.196910      7.560861
  C      -3.122497      2.336818      7.598625
  N      -2.775166      1.807301      6.226683
  C      -2.368756      0.362255      6.328344
  C      -3.602399     -0.537444      6.209319
  C      -1.703745      2.603286      5.552171
  C      -2.261062      3.917244      5.022670
  N      -3.559419      3.594259      4.463701
  H      -3.303964     -1.587718      6.065110
  H      -4.246533     -0.475797      7.104018
  H      -1.710101      0.145838      5.478697
  H      -1.808487      0.187690      7.261324
  H      -2.365301      4.682279      5.807833
  H      -1.593647      4.328673      4.250492
  H      -0.850172      2.759204      6.231986
  H      -1.372944      2.003854      4.698913
  H      -4.786762      3.318165      8.577951
  H      -4.162472      4.200323      7.164023
  H      -3.313496      1.468139      8.243837
  H      -2.259164      2.882720      8.008557
  C      -3.055739      5.671462     -0.351261
  C      -3.248017      4.425090      0.474118
  O      -2.300061      3.931295      1.114515
  C      -4.590845      3.802904      0.494636
  C      -5.701686      4.345795     -0.178245
  C      -6.920182      3.723419     -0.106740
  C      -7.033726      2.556180      0.632603
  F      -8.227248      1.984938      0.675839
  C      -5.963705      1.990702      1.343120
  C      -6.075424      0.737160      2.149109
  O      -6.825549     -0.183847      1.878369
  N      -5.191804      0.714427      3.216553
  C      -5.161289     -0.319181      4.124632
  C      -4.750208      2.640084      1.241502
  C      -6.805340      9.886382     -1.897179
  C      -6.829561      8.658881     -1.000611
  O      -7.504263      7.696980     -1.288089
  C      -5.964266      8.637979      0.209562
  C      -4.963541      9.598278      0.428444
  C      -4.139614      9.503621      1.543366
  C      -4.308268      8.437987      2.432454
  F      -3.496392      8.392764      3.505244
  C      -5.296689      7.463051      2.257628
  C      -5.506289      6.262941      3.135387
  O      -6.658401      5.813798      3.287105
  N      -4.325285      5.698777      3.631769
  C      -4.463795      4.443044      3.993448
  C      -6.128947      7.603538      1.145095
  C     -12.493944     -3.144369      3.825879
  C     -11.658361     -2.520225      4.922970
  O     -11.656538     -2.986580      6.033403
  C     -10.844635     -1.310060      4.612273
  C     -10.821212     -0.727473      3.335048
  C     -10.041178      0.401752      3.079584
  C      -9.270544      0.936794      4.103483
  F      -8.551524      2.050342      3.819851
  C      -9.256922      0.385725      5.395603
  C      -8.439140      0.921801      6.530158
  O      -8.824397      0.785286      7.678706
  N      -7.226927      1.443579      6.152940
  C      -6.546656      2.150872      7.035880
  C     -10.071786     -0.732170      5.623477
  H      -3.745029      6.447607     -0.045718
  H      -2.047894      6.015195     -0.241955
  H      -3.255684      5.480914     -1.400047
  H      -5.626824      5.264537     -0.749487
  H      -7.791286      4.139318     -0.606402
  H      -5.872499     -1.150153      4.148685
  H      -3.889086      2.228342      1.755549
  H      -7.021462     10.817066     -1.331329
  H      -5.797388     10.005067     -2.352434
  H      -7.547520      9.764798     -2.691962
  H      -4.812401     10.422733     -0.279191
  H      -3.358612     10.244156      1.738324
  H      -5.454775      3.931602      3.833476
  H      -6.920366      6.868270      0.997132
  H     -13.026171     -4.019440      4.217559
  H     -11.852921     -3.448982      2.989714
  H     -13.224582     -2.427646      3.431762
  H     -11.414969     -1.148488      2.522275
  H     -10.014582      0.875897      2.096388
  H      -6.959383      2.457986      8.010678
  H     -10.092692     -1.171708      6.623419
86
Coordinates from ORCA-job orca E -6614.034491064663
  N      -4.268311      0.008838      5.066920
  Mo     -4.619320      1.920515      4.856029
  N      -5.314247      2.510061      6.690127
  C      -4.381136      3.196531      7.560780
  C      -3.117197      2.339748      7.596861
  N      -2.773378      1.809554      6.225009
  C      -2.363623      0.366980      6.330409
  C      -3.600521     -0.535079      6.216159
  C      -1.705065      2.606754      5.544108
  C      -2.269013      3.918547      5.008476
  N      -3.568602      3.588194      4.453023
  H      -3.302506     -1.586102      6.072779
  H      -4.242422     -0.470982      7.112048
  H      -1.705496      0.148557      5.479483
  H      -1.801875      0.196865      7.260678
  H      -2.374160      4.687875      5.790216
  H      -1.603815      4.328908      4.232829
  H      -0.850686      2.768098      6.219783
  H      -1.373691      2.003177      4.691015
  H      -4.785191      3.317621      8.579110
  H      -4.166998      4.201029      7.161273
  H      -3.304935      1.472124      8.243313
  H      -2.254205      2.886680      8.003953
  C      -2.936183      5.690071     -0.381162
  C      -3.128102      4.439588      0.446906
  O      -2.174629      3.951472      1.090205
  C      -4.499938      3.812474      0.476410
  C      -5.616007      4.366210     -0.197975
  C      -6.887637      3.750410     -0.119800
  C      -7.033679      2.576930      0.624063
  F      -8.275882      2.012479      0.676608
  C      -5.951996      1.999295      1.331542
  C      -6.091760      0.737599      2.134521
  O      -6.896216     -0.200367      1.829887
  N      -5.198810      0.707281      3.212993
  C      -5.162792     -0.324368      4.134659
  C      -4.692315      2.640274      1.228532
  C      -6.882380      9.819485     -1.869002
  C      -6.862828      8.595384     -0.986650
  O      -7.520666      7.612971     -1.272273
  C      -5.992534      8.601178      0.223238
  C      -5.024322      9.581931      0.453668
  C      -4.200311      9.505137      1.568744
  C      -4.339439      8.436130      2.445485
  F      -3.532205      8.408358      3.522709
  C      -5.301644      7.441458      2.259867
  C      -5.494439      6.240483      3.127926
  O      -6.597646      5.778929      3.282528
  N      -4.325844      5.693527      3.618591
  C      -4.468239      4.436544      3.979513
  C      -6.130800      7.564661      1.145266
  C     -12.516231     -3.086738      3.810473
  C     -11.676218     -2.497741      4.920426
  O     -11.665125     -3.017686      6.047435
  C     -10.863263     -1.285465      4.613934
  C     -10.848413     -0.692205      3.339081
  C     -10.069529      0.424046      3.088960
  C      -9.292272      0.944972      4.114494
  F      -8.567813      2.052240      3.834192
  C      -9.273367      0.385377      5.403666
  C      -8.451332      0.899537      6.549940
  O      -8.854221      0.741279      7.747930
  N      -7.228872      1.437929      6.167428
  C      -6.540921      2.148890      7.046294
  C     -10.084320     -0.723228      5.625731
  H      -3.635704      6.478530     -0.050947
  H      -1.892449      6.046215     -0.281162
  H      -3.157907      5.484153     -1.441719
  H      -5.517813      5.291218     -0.772655
  H      -7.767480      4.175826     -0.618638
  H      -5.870268     -1.149138      4.164048
  H      -3.826043      2.216314      1.744360
  H      -7.120753     10.724941     -1.293528
  H      -5.892428      9.974557     -2.324083
  H      -7.624100      9.678539     -2.661193
  H      -4.898508     10.409580     -0.241652
  H      -3.445490     10.264862      1.774639
  H      -5.453235      3.931128      3.820763
  H      -6.898074      6.810757      0.986904
  H     -13.046619     -3.967722      4.198387
  H     -11.878668     -3.380934      2.952002
  H     -13.251254     -2.347294      3.432269
  H     -11.445034     -1.102640      2.530980
  H     -10.046517      0.900082      2.111866
  H      -6.946603      2.455941      8.024005
  H     -10.099913     -1.170294      6.620328
86
Coordinates from ORCA-job orca E -6614.037994147486
  N      -4.281208      0.001642      5.080161
  Mo     -4.628033      1.911301      4.874263
  N      -5.316565      2.521343      6.706732
  C      -4.379055      3.206300      7.574834
  C      -3.120837      2.341632      7.608777
  N      -2.780334      1.802455      6.235272
  C      -2.375130      0.357171      6.344615
  C      -3.613339     -0.542957      6.232500
  C      -1.706125      2.593275      5.544982
  C      -2.262264      3.904622      5.001766
  N      -3.566596      3.575375      4.450449
  H      -3.317099     -1.593459      6.091648
  H      -4.255109     -0.475812      7.127825
  H      -1.717121      0.134396      5.495106
  H      -1.813769      0.189136      7.276906
  H      -2.361978      4.684446      5.778614
  H      -1.593179      4.304623      4.219488
  H      -0.846381      2.757784      6.218606
  H      -1.378377      1.979758      4.692055
  H      -4.781313      3.333674      8.594314
  H      -4.158056      4.208184      7.173574
  H      -3.314020      1.477380      8.257367
  H      -2.252327      2.886574      8.013674
  C      -2.997523      5.649724     -0.375975
  C      -3.187191      4.409777      0.458228
  O      -2.236591      3.919638      1.079360
  C      -4.542921      3.790525      0.499273
  C      -5.635078      4.334537     -0.172265
  C      -6.856922      3.713725     -0.099324
  C      -6.997641      2.546145      0.644265
  F      -8.205812      1.976592      0.690871
  C      -5.949811      1.980751      1.356359
  C      -6.087563      0.726761      2.162194
  O      -6.849883     -0.193062      1.888333
  N      -5.206686      0.699873      3.230080
  C      -5.181988     -0.330059      4.148018
  C      -4.720918      2.628004      1.251489
  C      -6.927575      9.855769     -1.857463
  C      -6.891094      8.635634     -0.989184
  O      -7.614845      7.644272     -1.251616
  C      -5.981365      8.632640      0.207853
  C      -4.994993      9.601478      0.437753
  C      -4.152608      9.512208      1.548503
  C      -4.285258      8.445455      2.420578
  F      -3.466317      8.407647      3.495967
  C      -5.263149      7.461440      2.234872
  C      -5.468221      6.258719      3.100765
  O      -6.619974      5.819758      3.268915
  N      -4.299028      5.688574      3.596416
  C      -4.461410      4.431817      3.966784
  C      -6.111902      7.598158      1.126707
  C     -12.491343     -3.102826      3.766097
  C     -11.662762     -2.497608      4.886575
  O     -11.669061     -3.003774      6.015106
  C     -10.847241     -1.274188      4.587571
  C     -10.828611     -0.679077      3.310908
  C     -10.047057      0.441438      3.072449
  C      -9.269629      0.962212      4.111908
  F      -8.540566      2.063928      3.847159
  C      -9.254243      0.406482      5.399307
  C      -8.433338      0.928747      6.549727
  O      -8.817448      0.765715      7.733503
  N      -7.224805      1.457916      6.178509
  C      -6.544146      2.168183      7.059189
  C     -10.068404     -0.709155      5.613343
  H      -3.701254      6.468596     -0.028342
  H      -1.924710      5.982609     -0.280779
  H      -3.245858      5.433969     -1.458207
  H      -5.544619      5.252176     -0.748476
  H      -7.711484      4.130881     -0.601235
  H      -5.907577     -1.157840      4.182832
  H      -3.863266      2.211507      1.765588
  H      -7.134872     10.743874     -1.260246
  H      -5.958478     10.013653     -2.335666
  H      -7.704402      9.726860     -2.629594
  H      -4.880516     10.426644     -0.249004
  H      -3.398420     10.258337      1.758963
  H      -5.455864      3.935461      3.810934
  H      -6.890227      6.858429      0.969683
  H     -13.019327     -3.988638      4.148079
  H     -11.852471     -3.397199      2.911575
  H     -13.223369     -2.370752      3.386634
  H     -11.425273     -1.091624      2.491786
  H     -10.020962      0.916409      2.096112
  H      -6.951199      2.483031      8.033871
  H     -10.087110     -1.153874      6.609195
86
Coordinates from ORCA-job orca E -6614.037301705865
  N      -4.268417      0.000001      5.064628
  Mo     -4.645483      1.907316      4.872133
  N      -5.326990      2.502531      6.709920
  C      -4.389541      3.192602      7.573073
  C      -3.121775      2.341304      7.593307
  N      -2.787177      1.815052      6.215384
  C      -2.360039      0.376092      6.314212
  C      -3.583392     -0.541126      6.207109
  C      -1.731861      2.622940      5.522756
  C      -2.311815      3.926594      4.990733
  N      -3.614667      3.584168      4.446421
  H      -3.271433     -1.585320      6.057598
  H      -4.218140     -0.490477      7.107257
  H      -1.706836      0.167777      5.459253
  H      -1.788786      0.211276      7.240918
  H      -2.416310      4.698140      5.771078
  H      -1.656339      4.339758      4.207852
  H      -0.870506      2.794596      6.191636
  H      -1.402561      2.020928      4.666577
  H      -4.783575      3.309632      8.595720
  H      -4.183134      4.197836      7.174789
  H      -3.299623      1.471127      8.238637
  H      -2.256008      2.892519      7.993887
  C      -3.036553      5.690083     -0.319123
  C      -3.236373      4.432519      0.493097
  O      -2.342439      3.955501      1.118712
  C      -4.580616      3.796959      0.504088
  C      -5.689695      4.339516     -0.180166
  C      -6.931677      3.710800     -0.117374
  C      -7.062473      2.538212      0.624260
  F      -8.286958      1.964621      0.662133
  C      -5.984290      1.972439      1.344342
  C      -6.103150      0.714958      2.151245
  O      -6.857044     -0.210093      1.882386
  N      -5.215219      0.696858      3.221338
  C      -5.170432     -0.337655      4.135464
  C      -4.749346      2.626961      1.250652
  C      -6.757675      9.920779     -1.918340
  C      -6.788582      8.691771     -1.030677
  O      -7.509014      7.718926     -1.303184
  C      -5.922798      8.666494      0.182567
  C      -4.906679      9.621871      0.407435
  C      -4.093772      9.518371      1.528619
  C      -4.284800      8.450679      2.419039
  F      -3.484883      8.398201      3.500533
  C      -5.292623      7.480225      2.238925
  C      -5.539437      6.278091      3.118473
  O      -6.717398      5.850956      3.270684
  N      -4.366483      5.688478      3.615748
  C      -4.519630      4.432925      3.969683
  C      -6.112190      7.630562      1.119833
  C     -12.478220     -3.163082      3.822620
  C     -11.642911     -2.553911      4.926852
  O     -11.636322     -3.033295      6.035239
  C     -10.838441     -1.333708      4.625434
  C     -10.829006     -0.727924      3.356116
  C     -10.055730      0.409299      3.113584
  C      -9.277929      0.929174      4.142318
  F      -8.560767      2.050612      3.872131
  C      -9.252931      0.355936      5.426651
  C      -8.432268      0.878462      6.564463
  O      -8.803273      0.724323      7.706555
  N      -7.231925      1.419229      6.189867
  C      -6.552879      2.134032      7.069113
  C     -10.060084     -0.771215      5.643195
  H      -3.733718      6.459705     -0.013727
  H      -2.028084      6.048937     -0.198037
  H      -3.225765      5.499288     -1.371096
  H      -5.603789      5.264495     -0.751254
  H      -7.809975      4.130114     -0.624532
  H      -5.878501     -1.175306      4.167058
  H      -3.881004      2.215288      1.775159
  H      -6.962266     10.836463     -1.342536
  H      -5.761629     10.042394     -2.370345
  H      -7.502648      9.811196     -2.708250
  H      -4.743284     10.445843     -0.297463
  H      -3.311875     10.252087      1.733554
  H      -5.510756      3.931296      3.812553
  H      -6.910931      6.903454      0.964363
  H     -12.997971     -4.039299      4.206415
  H     -11.847379     -3.452770      2.980181
  H     -13.214620     -2.444833      3.442955
  H     -11.427119     -1.137772      2.541578
  H     -10.039591      0.898771      2.138044
  H      -6.960692      2.438124      8.046775
  H     -10.071473     -1.224840      6.635542
86
Coordinates from ORCA-job orca E -6614.036071534669
  N      -4.233228      0.001988      5.064207
  Mo     -4.633133      1.902276      4.875571
  N      -5.322882      2.493101      6.704815
  C      -4.395033      3.189735      7.568537
  C      -3.118767      2.352031      7.594099
  N      -2.777426      1.831703      6.223205
  C      -2.334257      0.398257      6.322596
  C      -3.547329     -0.531080      6.209016
  C      -1.737127      2.648771      5.534881
  C      -2.333545      3.942411      4.994218
  N      -3.626681      3.586225      4.445654
  H      -3.224707     -1.572428      6.058389
  H      -4.185061     -0.488189      7.106955
  H      -1.676357      0.198924      5.469656
  H      -1.764222      0.237437      7.249836
  H      -2.451312      4.711800      5.768016
  H      -1.683331      4.360307      4.215842
  H      -0.885410      2.830336      6.204404
  H      -1.397979      2.052486      4.687906
  H      -4.792450      3.302408      8.587317
  H      -4.199639      4.196675      7.169067
  H      -3.285939      1.480579      8.239270
  H      -2.264342      2.910376      7.993788
  C      -3.013865      5.668858     -0.342549
  C      -3.197036      4.400836      0.467328
  O      -2.223752      3.885288      1.097504
  C      -4.555066      3.780499      0.495277
  C      -5.674786      4.332516     -0.172264
  C      -6.930181      3.714307     -0.091317
  C      -7.047825      2.544033      0.646297
  F      -8.271801      1.979248      0.703870
  C      -5.955377      1.970803      1.347677
  C      -6.057170      0.715514      2.146836
  O      -6.790805     -0.206358      1.858184
  N      -5.177688      0.689827      3.218817
  C      -5.125193     -0.334910      4.133630
  C      -4.724946      2.614027      1.241324
  C      -6.806756      9.892689     -1.879578
  C      -6.830693      8.657186     -1.000898
  O      -7.506522      7.710423     -1.290779
  C      -5.968378      8.627986      0.207068
  C      -4.958676      9.590591      0.424653
  C      -4.130213      9.493731      1.533523
  C      -4.305994      8.422884      2.420958
  F      -3.487679      8.376754      3.491816
  C      -5.309617      7.446634      2.249081
  C      -5.536464      6.250558      3.129274
  O      -6.672271      5.810833      3.295711
  N      -4.370786      5.680946      3.618549
  C      -4.524493      4.428994      3.962314
  C      -6.142356      7.587521      1.139493
  C     -12.518629     -3.064483      3.793938
  C     -11.674236     -2.493735      4.913885
  O     -11.651137     -3.037414      6.050602
  C     -10.858420     -1.297223      4.612077
  C     -10.843923     -0.710304      3.342246
  C     -10.057017      0.396089      3.098105
  C      -9.274983      0.912418      4.121409
  F      -8.543788      2.007586      3.846562
  C      -9.257278      0.356626      5.408648
  C      -8.433332      0.872839      6.549196
  O      -8.818579      0.732256      7.711143
  N      -7.221199      1.403947      6.175549
  C      -6.547094      2.117733      7.059892
  C     -10.074409     -0.743304      5.626818
  H      -3.697914      6.433665     -0.004727
  H      -2.003779      6.016861     -0.242482
  H      -3.230241      5.495754     -1.394787
  H      -5.586438      5.255322     -0.742633
  H      -7.818230      4.138176     -0.583786
  H      -5.811885     -1.154780      4.165668
  H      -3.858488      2.196444      1.750396
  H      -7.019772     10.815736     -1.301790
  H      -5.799068     10.016316     -2.328240
  H      -7.540178      9.780032     -2.675839
  H      -4.804642     10.419019     -0.281869
  H      -3.339195     10.238237      1.730488
  H      -5.502571      3.923747      3.798497
  H      -6.941025      6.848172      0.988535
  H     -13.046122     -3.932541      4.179189
  H     -11.904524     -3.362367      2.929890
  H     -13.237452     -2.318882      3.420461
  H     -11.445018     -1.118814      2.533701
  H     -10.033632      0.865808      2.123755
  H      -6.961577      2.421168      8.034261
  H     -10.090075     -1.182609      6.618538
86
Coordinates from ORCA-job orca E -6614.039679745481
  N      -4.285263     -0.001392      5.079941
  Mo     -4.657150      1.901528      4.881555
  N      -5.328989      2.518609      6.715594
  C      -4.386786      3.210366      7.573218
  C      -3.123016      2.353556      7.592662
  N      -2.794914      1.816286      6.215735
  C      -2.371619      0.374099      6.322420
  C      -3.600944     -0.540243      6.223509
  C      -1.738804      2.617303      5.511008
  C      -2.317033      3.917777      4.965619
  N      -3.622694      3.572544      4.428041
  H      -3.293247     -1.589134      6.076904
  H      -4.235229     -0.482794      7.126421
  H      -1.719160      0.157965      5.465214
  H      -1.799037      0.213339      7.247880
  H      -2.418476      4.701049      5.737242
  H      -1.660634      4.320548      4.175601
  H      -0.875958      2.795431      6.174140
  H      -1.411132      2.003514      4.658908
  H      -4.778787      3.334956      8.597386
  H      -4.176901      4.214620      7.168722
  H      -3.303100      1.486750      8.243408
  H      -2.253473      2.903847      7.987277
  C      -2.958754      5.653763     -0.363426
  C      -3.152753      4.397519      0.450804
  O      -2.192911      3.885755      1.071078
  C      -4.520692      3.787118      0.491927
  C      -5.622180      4.346075     -0.172851
  C      -6.873736      3.738149     -0.089545
  C      -7.025468      2.570663      0.653492
  F      -8.253529      2.014393      0.712793
  C      -5.963678      1.989120      1.356303
  C      -6.114356      0.728287      2.160338
  O      -6.909228     -0.201111      1.862439
  N      -5.229121      0.694103      3.232247
  C      -5.192434     -0.339250      4.154244
  C      -4.714702      2.620606      1.242995
  C      -6.853792      9.898046     -1.871441
  C      -6.848646      8.668105     -0.997053
  O      -7.545203      7.706935     -1.275815
  C      -5.965567      8.646311      0.207588
  C      -4.980437      9.603797      0.442088
  C      -4.148308      9.504740      1.553191
  C      -4.296136      8.435987      2.420807
  F      -3.482967      8.385931      3.495260
  C      -5.275443      7.465133      2.232411
  C      -5.491031      6.268285      3.098304
  O      -6.613366      5.838835      3.261038
  N      -4.332909      5.689194      3.586806
  C      -4.512714      4.429873      3.939295
  C      -6.111625      7.609358      1.121836
  C     -12.477660     -3.155581      3.803906
  C     -11.652925     -2.540948      4.908844
  O     -11.646959     -3.048725      6.022162
  C     -10.846679     -1.310832      4.611650
  C     -10.828447     -0.701365      3.344370
  C     -10.053074      0.436548      3.104563
  C      -9.281645      0.956463      4.134266
  F      -8.558638      2.075554      3.866526
  C      -9.266543      0.380995      5.416690
  C      -8.449863      0.892551      6.566098
  O      -8.847314      0.720754      7.753701
  N      -7.234304      1.442844      6.194594
  C      -6.555072      2.158476      7.074459
  C     -10.075424     -0.745787      5.627150
  H      -3.649033      6.459271     -0.008673
  H      -1.899394      5.987432     -0.269721
  H      -3.203307      5.458086     -1.431640
  H      -5.519416      5.266870     -0.747824
  H      -7.740253      4.165730     -0.582448
  H      -5.917807     -1.178700      4.197844
  H      -3.854840      2.192488      1.752057
  H      -7.064964     10.805436     -1.285141
  H      -5.862809     10.035410     -2.335376
  H      -7.608264      9.778450     -2.658571
  H      -4.850961     10.432265     -0.244782
  H      -3.383482     10.247629      1.765123
  H      -5.506452      3.941228      3.781227
  H      -6.891050      6.873225      0.959674
  H     -13.004385     -4.045765      4.182054
  H     -11.830039     -3.438977      2.964564
  H     -13.214039     -2.438872      3.421595
  H     -11.419744     -1.111884      2.531707
  H     -10.028762      0.925934      2.131365
  H      -6.962192      2.467513      8.051362
  H     -10.092619     -1.204117      6.617410
86
Coordinates from ORCA-job orca E -6614.036111834478
  N      -4.240572     -0.017749      5.084078
  Mo     -4.648981      1.883680      4.896615
  N      -5.319231      2.486270      6.734006
  C      -4.378071      3.182221      7.590521
  C      -3.104664      2.341117      7.600878
  N      -2.778675      1.817360      6.220160
  C      -2.330274      0.386461      6.321181
  C      -3.540066     -0.547431      6.222132
  C      -1.739436      2.637315      5.512891
  C      -2.340059      3.927300      4.971922
  N      -3.644432      3.564770      4.438861
  H      -3.214350     -1.584771      6.071509
  H      -4.167017     -0.506895      7.125143
  H      -1.681157      0.186432      5.463459
  H      -1.749731      0.232005      7.244297
  H      -2.446716      4.706421      5.745864
  H      -1.695275      4.342092      4.179439
  H      -0.873823      2.824931      6.175358
  H      -1.408046      2.032722      4.657596
  H      -4.763868      3.296420      8.617538
  H      -4.182867      4.188530      7.189236
  H      -3.269804      1.470493      8.248925
  H      -2.238178      2.899173      7.994236
  C      -3.026901      5.664798     -0.303086
  C      -3.219508      4.405608      0.504682
  O      -2.319653      3.920497      1.118550
  C      -4.560619      3.774681      0.524987
  C      -5.670619      4.317815     -0.144871
  C      -6.892500      3.693534     -0.077561
  C      -7.017769      2.519101      0.658613
  F      -8.224143      1.946599      0.699999
  C      -5.953725      1.950466      1.367563
  C      -6.078595      0.688162      2.168000
  O      -6.842447     -0.245383      1.878877
  N      -5.199098      0.665711      3.239846
  C      -5.144079     -0.359694      4.159110
  C      -4.721709      2.602963      1.270456
  C      -6.831553      9.907347     -1.927394
  C      -6.852925      8.683667     -1.025266
  O      -7.604990      7.682312     -1.280399
  C      -5.950339      8.671859      0.180619
  C      -4.924479      9.619719      0.402691
  C      -4.094121      9.511244      1.521506
  C      -4.277320      8.448241      2.405989
  F      -3.462580      8.390060      3.482392
  C      -5.292629      7.486876      2.227539
  C      -5.544969      6.283878      3.102285
  O      -6.739099      5.881630      3.259182
  N      -4.379762      5.672928      3.600192
  C      -4.546881      4.412620      3.948385
  C      -6.127219      7.643847      1.112597
  C     -12.503184     -3.083309      3.764856
  C     -11.658409     -2.504415      4.878842
  O     -11.632347     -3.010143      5.994655
  C     -10.849861     -1.290125      4.584619
  C     -10.838165     -0.671667      3.313220
  C     -10.056286      0.446239      3.094633
  C      -9.273453      0.941636      4.145758
  F      -8.546787      2.044502      3.894566
  C      -9.251173      0.363554      5.425303
  C      -8.431246      0.867941      6.582522
  O      -8.814887      0.694520      7.755204
  N      -7.224083      1.407274      6.215119
  C      -6.543394      2.116831      7.096419
  C     -10.065418     -0.748985      5.622204
  H      -3.735405      6.441005      0.011755
  H      -2.000291      6.027209     -0.179055
  H      -3.219839      5.479901     -1.368657
  H      -5.598094      5.241235     -0.713002
  H      -7.766644      4.112358     -0.575146
  H      -5.846799     -1.202368      4.196393
  H      -3.848247      2.188265      1.789964
  H      -7.019358     10.818913     -1.348650
  H      -5.852559     10.024626     -2.406108
  H      -7.602379      9.792964     -2.704541
  H      -4.765188     10.439992     -0.294817
  H      -3.310183     10.237677      1.722386
  H      -5.534085      3.917409      3.789571
  H      -6.926997      6.922926      0.960827
  H     -13.020255     -3.973044      4.157167
  H     -11.869851     -3.368650      2.890654
  H     -13.247899     -2.334337      3.393982
  H     -11.438809     -1.061646      2.481749
  H     -10.036795      0.940493      2.121466
  H      -6.949789      2.419334      8.075329
  H     -10.078710     -1.212225      6.615831
86
Coordinates from ORCA-job orca E -6614.041088161776
  N      -4.267705     -0.004971      5.069069
  Mo     -4.674251      1.891777      4.894559
  N      -5.343532      2.501904      6.729522
  C      -4.404945      3.195932      7.585963
  C      -3.132190      2.350867      7.592458
  N      -2.803733      1.827158      6.211841
  C      -2.355533      0.391670      6.305402
  C      -3.567142     -0.542211      6.205212
  C      -1.765478      2.646320      5.506515
  C      -2.366032      3.937066      4.967117
  N      -3.669224      3.576804      4.432905
  H      -3.240877     -1.581996      6.046107
  H      -4.196182     -0.506524      7.111616
  H      -1.705032      0.194427      5.444211
  H      -1.774950      0.233126      7.227909
  H      -2.476698      4.715590      5.740423
  H      -1.719701      4.351434      4.176953
  H      -0.904384      2.834268      6.168208
  H      -1.431239      2.041099      4.653803
  H      -4.792643      3.309142      8.611217
  H      -4.207901      4.202821      7.187689
  H      -3.298498      1.478477      8.236254
  H      -2.267352      2.906608      7.985937
  C      -3.029684      5.681000     -0.335045
  C      -3.221535      4.414957      0.460484
  O      -2.276508      3.915336      1.059852
  C      -4.578880      3.788319      0.494565
  C      -5.676760      4.332945     -0.171156
  C      -6.924672      3.711900     -0.087446
  C      -7.062001      2.543673      0.653640
  F      -8.297504      1.979106      0.713986
  C      -5.986469      1.973898      1.354021
  C      -6.103031      0.716813      2.155276
  O      -6.828806     -0.200789      1.877179
  N      -5.226532      0.693804      3.227952
  C      -5.173789     -0.340400      4.138177
  C      -4.758388      2.621239      1.242423
  C      -6.742642      9.948454     -1.895390
  C      -6.774997      8.717590     -1.022990
  O      -7.500294      7.756469     -1.303313
  C      -5.900848      8.680339      0.180613
  C      -4.875716      9.625813      0.401173
  C      -4.057555      9.515322      1.515475
  C      -4.257122      8.450101      2.403159
  F      -3.449585      8.390428      3.476944
  C      -5.275639      7.490582      2.228142
  C      -5.533439      6.296179      3.107434
  O      -6.696667      5.880543      3.258069
  N      -4.378100      5.692510      3.604329
  C      -4.561840      4.433442      3.939924
  C      -6.094381      7.645678      1.112485
  C     -12.484667     -3.194708      3.816494
  C     -11.654753     -2.580817      4.927144
  O     -11.644873     -3.093654      6.043242
  C     -10.843719     -1.350696      4.635774
  C     -10.827276     -0.746163      3.375324
  C     -10.051728      0.395980      3.135292
  C      -9.277333      0.923984      4.158511
  F      -8.556555      2.052351      3.888792
  C      -9.256520      0.348043      5.439369
  C      -8.431727      0.865639      6.577352
  O      -8.803184      0.711472      7.723774
  N      -7.233621      1.414648      6.203682
  C      -6.566017      2.129967      7.087034
  C     -10.067573     -0.781698      5.652116
  H      -3.718707      6.455547      0.007927
  H      -2.005238      6.032461     -0.229713
  H      -3.247483      5.502178     -1.394138
  H      -5.577354      5.255548     -0.744346
  H      -7.797205      4.129307     -0.579021
  H      -5.867453     -1.173501      4.169962
  H      -3.903617      2.211745      1.754903
  H      -6.929898     10.858063     -1.311945
  H      -5.751858     10.064263     -2.356818
  H      -7.494905      9.848805     -2.677963
  H      -4.706861     10.449165     -0.301236
  H      -3.264002     10.242622      1.715400
  H      -5.553497      3.941595      3.771810
  H      -6.900813      6.921215      0.958794
  H     -13.015003     -4.061893      4.181480
  H     -11.858536     -3.485965      2.987845
  H     -13.199603     -2.488642      3.433226
  H     -11.421411     -1.163922      2.565919
  H     -10.029209      0.881168      2.168351
  H      -6.977667      2.429220      8.064332
  H     -10.083921     -1.233526      6.636819
86
Coordinates from ORCA-job orca E -6614.038395956552
  N      -4.263959     -0.007392      5.083660
  Mo     -4.675448      1.887397      4.901517
  N      -5.331826      2.506254      6.735993
  C      -4.387095      3.206441      7.581739
  C      -3.111524      2.365233      7.583282
  N      -2.795241      1.836654      6.203305
  C      -2.341738      0.403273      6.303908
  C      -3.553116     -0.536278      6.215913
  C      -1.766315      2.653999      5.484925
  C      -2.376834      3.938791      4.938544
  N      -3.681452      3.570393      4.415124
  H      -3.224848     -1.577827      6.060681
  H      -4.176620     -0.497251      7.127701
  H      -1.695608      0.201501      5.439495
  H      -1.755128      0.253259      7.221806
  H      -2.483096      4.721967      5.704321
  H      -1.738719      4.348343      4.141669
  H      -0.901408      2.849767      6.137066
  H      -1.437168      2.046837      4.636096
  H      -4.766135      3.323143      8.609170
  H      -4.195357      4.212681      7.176791
  H      -3.272537      1.494831      8.233291
  H      -2.245355      2.922090      7.967574
  C      -2.950382      5.620002     -0.320866
  C      -3.145250      4.349480      0.481434
  O      -2.184865      3.810003      1.108320
  C      -4.522722      3.756091      0.512446
  C      -5.637756      4.335049     -0.156648
  C      -6.899758      3.739348     -0.075298
  C      -7.048751      2.568382      0.668152
  F      -8.279001      2.024664      0.727299
  C      -5.972756      1.970936      1.372973
  C      -6.116347      0.710323      2.177204
  O      -6.905692     -0.214124      1.884167
  N      -5.230201      0.679237      3.247409
  C      -5.174643     -0.351930      4.168020
  C      -4.716803      2.588329      1.260619
  C      -6.823136      9.928792     -1.875310
  C      -6.834241      8.697037     -1.014842
  O      -7.522001      7.775823     -1.305675
  C      -5.964030      8.648976      0.191451
  C      -4.963976      9.592448      0.423975
  C      -4.134713      9.480772      1.535527
  C      -4.301109      8.412307      2.409313
  F      -3.487290      8.348702      3.486304
  C      -5.299166      7.456155      2.226083
  C      -5.533660      6.266417      3.101422
  O      -6.663086      5.853722      3.275944
  N      -4.381674      5.675972      3.583923
  C      -4.569449      4.421638      3.920510
  C      -6.131966      7.610248      1.112293
  C     -12.459584     -3.112713      3.776321
  C     -11.633997     -2.523152      4.897039
  O     -11.618632     -3.036454      6.009669
  C     -10.839082     -1.299612      4.607116
  C     -10.834864     -0.682069      3.337910
  C     -10.063101      0.438291      3.108651
  C      -9.284748      0.938449      4.147450
  F      -8.563896      2.039697      3.888302
  C      -9.260071      0.359221      5.429929
  C      -8.442784      0.860987      6.583829
  O      -8.826473      0.685062      7.754371
  N      -7.230498      1.414452      6.217276
  C      -6.554922      2.133932      7.100235
  C     -10.063153     -0.753564      5.631754
  H      -3.637056      6.416018      0.033668
  H      -1.907464      5.944883     -0.216654
  H      -3.185293      5.445132     -1.388807
  H      -5.531937      5.258790     -0.730130
  H      -7.775354      4.180817     -0.569432
  H      -5.879371     -1.192249      4.217002
  H      -3.852946      2.148662      1.771493
  H      -7.024269     10.837536     -1.282186
  H      -5.825252     10.052784     -2.332879
  H      -7.574515      9.824534     -2.667452
  H      -4.820419     10.420592     -0.267796
  H      -3.356554     10.213578      1.746554
  H      -5.556228      3.936962      3.759325
  H      -6.927418      6.884118      0.952439
  H     -12.974586     -4.011097      4.155095
  H     -11.812988     -3.384883      2.911507
  H     -13.208751     -2.376247      3.404434
  H     -11.432282     -1.078787      2.517795
  H     -10.046776      0.933457      2.132918
  H      -6.965258      2.437688      8.076827
  H     -10.070921     -1.217874      6.623051
86
Coordinates from ORCA-job orca E -6614.041515226029
  N      -4.284867     -0.013181      5.076302
  Mo     -4.697388      1.884609      4.919166
  N      -5.342533      2.512209      6.755810
  C      -4.389910      3.199565      7.600129
  C      -3.122221      2.346513      7.588242
  N      -2.814697      1.822341      6.204410
  C      -2.361940      0.389569      6.297910
  C      -3.570180     -0.549793      6.203364
  C      -1.786174      2.638683      5.481320
  C      -2.392486      3.926112      4.938664
  N      -3.702301      3.563189      4.420874
  H      -3.237523     -1.585407      6.038692
  H      -4.189800     -0.524005      7.114000
  H      -1.717433      0.194367      5.433645
  H      -1.774531      0.234015      7.214730
  H      -2.491001      4.711602      5.706351
  H      -1.755429      4.333334      4.137271
  H      -0.916066      2.829383      6.130222
  H      -1.463966      2.028392      4.627887
  H      -4.761988      3.314225      8.631541
  H      -4.191979      4.205558      7.200083
  H      -3.287287      1.474211      8.231689
  H      -2.247718      2.893747      7.971672
  C      -2.987082      5.645481     -0.308235
  C      -3.201263      4.378862      0.488795
  O      -2.256922      3.848681      1.103872
  C      -4.560124      3.772388      0.514537
  C      -5.672138      4.335380     -0.151458
  C      -6.914494      3.730519     -0.076394
  C      -7.051857      2.560645      0.661844
  F      -8.268543      2.006472      0.714929
  C      -5.989190      1.976134      1.366383
  C      -6.131084      0.716661      2.166794
  O      -6.912229     -0.213714      1.861586
  N      -5.253517      0.685646      3.242132
  C      -5.196637     -0.347557      4.154861
  C      -4.740384      2.604304      1.258947
  C      -6.759156      9.965838     -1.927167
  C      -6.820795      8.738734     -1.018498
  O      -7.596376      7.781026     -1.259788
  C      -5.927894      8.694841      0.182700
  C      -4.899292      9.617984      0.401559
  C      -4.072756      9.493370      1.515560
  C      -4.260415      8.435302      2.396937
  F      -3.446234      8.359720      3.469677
  C      -5.277566      7.498892      2.221208
  C      -5.530639      6.308286      3.093380
  O      -6.695155      5.932941      3.273591
  N      -4.385866      5.682655      3.580367
  C      -4.586168      4.422901      3.921069
  C      -6.112288      7.670272      1.111257
  C     -12.438222     -3.181756      3.797561
  C     -11.620137     -2.585477      4.918645
  O     -11.608462     -3.132341      6.043875
  C     -10.819927     -1.340998      4.626964
  C     -10.796360     -0.727878      3.370614
  C     -10.027890      0.419628      3.135024
  C      -9.267283      0.942441      4.161030
  F      -8.548908      2.069011      3.894581
  C      -9.257399      0.366588      5.430602
  C      -8.447850      0.881131      6.574591
  O      -8.852520      0.704914      7.754445
  N      -7.233818      1.431904      6.227107
  C      -6.565232      2.148727      7.115249
  C     -10.059645     -0.771558      5.639053
  H      -3.677965      6.424792      0.016118
  H      -1.955989      5.988230     -0.187885
  H      -3.187131      5.475778     -1.367282
  H      -5.586132      5.256631     -0.719720
  H      -7.790620      4.163965     -0.569720
  H      -5.902908     -1.189550      4.193487
  H      -3.869890      2.171232      1.772840
  H      -6.921781     10.901466     -1.354246
  H      -5.763007     10.042065     -2.409401
  H      -7.531950      9.875506     -2.701229
  H      -4.736623     10.435947     -0.295100
  H      -3.283317     10.206333      1.716038
  H      -5.577392      3.943522      3.760492
  H      -6.912690      6.963872      0.958574
  H     -12.963586     -4.080620      4.172319
  H     -11.779062     -3.456601      2.948989
  H     -13.185246     -2.449828      3.415086
  H     -11.378329     -1.142982      2.561743
  H      -9.997477      0.913114      2.169345
  H      -6.979403      2.451688      8.090045
  H     -10.082762     -1.234957      6.622089
86
Coordinates from ORCA-job orca E -6614.040903800244
  N      -4.245323     -0.021008      5.078230
  Mo     -4.687589      1.871289      4.924544
  N      -5.338861      2.487365      6.763279
  C      -4.392623      3.187222      7.610213
  C      -3.114373      2.352308      7.596474
  N      -2.801345      1.835142      6.208237
  C      -2.328589      0.406829      6.296722
  C      -3.522000     -0.550233      6.203092
  C      -1.783362      2.670549      5.485107
  C      -2.408721      3.948123      4.943659
  N      -3.714438      3.565800      4.424622
  H      -3.176710     -1.580006      6.034362
  H      -4.139259     -0.534642      7.114821
  H      -1.683716      0.222412      5.430977
  H      -1.736570      0.258219      7.213996
  H      -2.519798      4.732397      5.712617
  H      -1.776925      4.366130      4.141967
  H      -0.914725      2.874739      6.136835
  H      -1.450248      2.066144      4.629532
  H      -4.765369      3.294360      8.643117
  H      -4.209015      4.197230      7.210979
  H      -3.267110      1.476323      8.240530
  H      -2.245888      2.912631      7.981218
  C      -3.032841      5.668800     -0.305387
  C      -3.221196      4.402511      0.482426
  O      -2.302363      3.914075      1.067270
  C      -4.568396      3.771840      0.517483
  C      -5.661222      4.312256     -0.146320
  C      -6.901479      3.690897     -0.064408
  C      -7.040306      2.523360      0.675657
  F      -8.269523      1.958494      0.733205
  C      -5.974476      1.956013      1.375839
  C      -6.097890      0.697409      2.175975
  O      -6.839724     -0.226016      1.893198
  N      -5.223472      0.674395      3.247269
  C      -5.154750     -0.360753      4.152933
  C      -4.744348      2.604103      1.264286
  C      -6.750797      9.946334     -1.913005
  C      -6.799730      8.719365     -1.030182
  O      -7.547548      7.753491     -1.303521
  C      -5.914334      8.683107      0.171904
  C      -4.876238      9.619950      0.391127
  C      -4.049896      9.504707      1.502954
  C      -4.253526      8.445018      2.387115
  F      -3.438091      8.380642      3.456674
  C      -5.286238      7.494884      2.214243
  C      -5.560036      6.302741      3.092573
  O      -6.741292      5.910889      3.249039
  N      -4.410865      5.679088      3.588831
  C      -4.607399      4.419030      3.918971
  C      -6.109981      7.655189      1.100379
  C     -12.487426     -3.132193      3.771516
  C     -11.652812     -2.537522      4.886470
  O     -11.631089     -3.031737      5.990042
  C     -10.846475     -1.326430      4.608022
  C     -10.838954     -0.707389      3.342807
  C     -10.063027      0.417717      3.126856
  C      -9.279853      0.919146      4.177603
  F      -8.556383      2.033545      3.928821
  C      -9.251721      0.332091      5.459976
  C      -8.427017      0.833051      6.617547
  O      -8.798022      0.650198      7.784000
  N      -7.227039      1.390225      6.244249
  C      -6.559825      2.107010      7.126984
  C     -10.061406     -0.785656      5.651612
  H      -3.734890      6.442272      0.041926
  H      -1.999596      6.027885     -0.192072
  H      -3.247003      5.491925     -1.375750
  H      -5.568220      5.233956     -0.717526
  H      -7.768841      4.106042     -0.555297
  H      -5.844484     -1.206362      4.188668
  H      -3.886653      2.196282      1.777849
  H      -6.929629     10.853637     -1.333831
  H      -5.765738     10.051579     -2.376135
  H      -7.506071      9.852812     -2.693954
  H      -4.702519     10.438774     -0.308916
  H      -3.246006     10.225387      1.699490
  H      -5.595056      3.932159      3.748665
  H      -6.923175      6.937982      0.947120
  H     -13.011457     -3.999249      4.138924
  H     -11.864084     -3.419849      2.931548
  H     -13.206581     -2.415998      3.391270
  H     -11.441117     -1.102116      2.511684
  H     -10.045240      0.914057      2.158728
  H      -6.970575      2.402389      8.106103
  H     -10.073900     -1.250923      6.639688
86
Coordinates from ORCA-job orca E -6614.041788602620
  N      -4.294236     -0.013042      5.073134
  Mo     -4.723660      1.877541      4.932100
  N      -5.360938      2.507549      6.766741
  C      -4.407152      3.196531      7.606568
  C      -3.135214      2.347885      7.584757
  N      -2.832549      1.827877      6.198850
  C      -2.366119      0.395794      6.285621
  C      -3.566961     -0.553312      6.191632
  C      -1.815507      2.649742      5.471869
  C      -2.436794      3.929809      4.932068
  N      -3.744703      3.559094      4.416518
  H      -3.224776     -1.587969      6.016068
  H      -4.184005     -0.540449      7.108691
  H      -1.720306      0.207274      5.417778
  H      -1.774926      0.241072      7.198826
  H      -2.541483      4.714027      5.695965
  H      -1.804742      4.339119      4.131936
  H      -0.945633      2.847088      6.114993
  H      -1.489782      2.043661      4.620704
  H      -4.774190      3.306738      8.638317
  H      -4.216335      4.203749      7.208992
  H      -3.295080      1.472561      8.224077
  H      -2.262563      2.894222      7.966146
  C      -2.979257      5.630433     -0.316201
  C      -3.173504      4.359383      0.473173
  O      -2.238903      3.822309      1.071406
  C      -4.549911      3.774854      0.507004
  C      -5.652025      4.363061     -0.150156
  C      -6.916987      3.776094     -0.063844
  C      -7.073883      2.599925      0.675548
  F      -8.320386      2.066891      0.738381
  C      -6.001078      1.993421      1.369978
  C      -6.136180      0.732222      2.170657
  O      -6.886583     -0.175588      1.889416
  N      -5.265704      0.697429      3.245308
  C      -5.211197     -0.346181      4.153177
  C      -4.753205      2.604647      1.251268
  C      -6.731768      9.979411     -1.911468
  C      -6.787119      8.750659     -1.036829
  O      -7.531928      7.831123     -1.315154
  C      -5.908370      8.688192      0.167034
  C      -4.870119      9.616229      0.383805
  C      -4.038980      9.493372      1.495191
  C      -4.237936      8.431877      2.385711
  F      -3.419999      8.358984      3.461347
  C      -5.273987      7.490077      2.217145
  C      -5.545355      6.307162      3.106839
  O      -6.704029      5.923471      3.291169
  N      -4.405225      5.679524      3.586808
  C      -4.621133      4.423206      3.910405
  C      -6.106739      7.656773      1.103896
  C     -12.406406     -3.236847      3.830333
  C     -11.588787     -2.606917      4.928168
  O     -11.555220     -3.116243      6.033381
  C     -10.815801     -1.347321      4.627214
  C     -10.809974     -0.723299      3.361059
  C     -10.051004      0.421970      3.132932
  C      -9.282790      0.939238      4.171787
  F      -8.566823      2.051484      3.923679
  C      -9.259945      0.355383      5.450760
  C      -8.444956      0.867125      6.595529
  O      -8.814995      0.706189      7.725559
  N      -7.241921      1.419996      6.238603
  C      -6.581733      2.137691      7.128068
  C     -10.052687     -0.779722      5.651627
  H      -3.664721      6.423495      0.039454
  H      -1.943292      5.949935     -0.207953
  H      -3.211486      5.465806     -1.383565
  H      -5.537265      5.292167     -0.720526
  H      -7.789138      4.227210     -0.548297
  H      -5.911138     -1.183673      4.193542
  H      -3.898353      2.161067      1.750898
  H      -6.901181     10.899749     -1.325837
  H      -5.733517     10.064494     -2.376155
  H      -7.490673      9.897193     -2.698136
  H      -4.705782     10.436461     -0.320951
  H      -3.236306     10.210688      1.695268
  H      -5.614357      3.951106      3.740338
  H      -6.934360      6.944980      0.957323
  H     -12.900727     -4.170095      4.225871
  H     -11.727548     -3.487825      2.963577
  H     -13.192995     -2.516010      3.465133
  H     -11.395921     -1.139939      2.546954
  H     -10.029464      0.917940      2.167803
  H      -6.999209      2.436907      8.103186
  H     -10.062772     -1.250060      6.636353
86
Coordinates from ORCA-job orca E -6614.041047839442
  N      -4.274209     -0.018705      5.084748
  Mo     -4.716251      1.871428      4.942494
  N      -5.340327      2.507622      6.784070
  C      -4.379137      3.205181      7.614800
  C      -3.105054      2.362448      7.583355
  N      -2.814371      1.839487      6.192368
  C      -2.339774      0.410725      6.280832
  C      -3.535080     -0.549264      6.199255
  C      -1.806468      2.669174      5.449992
  C      -2.438735      3.943540      4.907027
  N      -3.751206      3.559898      4.405126
  H      -3.187747     -1.579700      6.024404
  H      -4.143056     -0.538358      7.120475
  H      -1.701652      0.224618      5.408255
  H      -1.739097      0.265060      7.191332
  H      -2.538457      4.733184      5.669786
  H      -1.816491      4.353984      4.095436
  H      -0.929524      2.877301      6.086391
  H      -1.485352      2.060273      4.595260
  H      -4.735847      3.316607      8.652874
  H      -4.194908      4.214158      7.210972
  H      -3.256148      1.487106      8.230492
  H      -2.227775      2.916304      7.955157
  C      -2.949480      5.615003     -0.291551
  C      -3.166744      4.336765      0.498985
  O      -2.207859      3.778615      1.117966
  C      -4.545310      3.749604      0.526906
  C      -5.662874      4.331374     -0.139416
  C      -6.913585      3.740139     -0.061532
  C      -7.061030      2.571217      0.680109
  F      -8.282710      2.030838      0.737304
  C      -5.994150      1.970642      1.385530
  C      -6.146415      0.710107      2.188147
  O      -6.944777     -0.217116      1.879247
  N      -5.262499      0.676868      3.262725
  C      -5.194932     -0.357679      4.173146
  C      -4.737150      2.582205      1.273098
  C      -6.773104      9.968125     -1.916474
  C      -6.813675      8.744659     -1.032902
  O      -7.550981      7.822543     -1.297573
  C      -5.929731      8.688390      0.169196
  C      -4.903961      9.607784      0.391755
  C      -4.077551      9.479340      1.504090
  C      -4.270304      8.419688      2.385663
  F      -3.459731      8.339851      3.461504
  C      -5.290191      7.489208      2.210747
  C      -5.556428      6.306024      3.091702
  O      -6.712173      5.944172      3.280198
  N      -4.418763      5.673295      3.570006
  C      -4.632014      4.417272      3.897406
  C      -6.120356      7.661059      1.098188
  C     -12.432754     -3.141479      3.735342
  C     -11.627169     -2.567774      4.888753
  O     -11.638047     -3.123039      6.014986
  C     -10.821329     -1.333798      4.625917
  C     -10.800977     -0.713045      3.369954
  C     -10.031595      0.424519      3.150139
  C      -9.268149      0.932634      4.189994
  F      -8.546340      2.053134      3.935039
  C      -9.255924      0.346981      5.463651
  C      -8.446239      0.848501      6.622524
  O      -8.841465      0.657825      7.808912
  N      -7.233131      1.410326      6.268742
  C      -6.561445      2.132881      7.154316
  C     -10.058360     -0.782097      5.655360
  H      -3.633516      6.403864      0.047680
  H      -1.910734      5.941620     -0.171692
  H      -3.161622      5.454200     -1.356134
  H      -5.563964      5.252164     -0.710829
  H      -7.788766      4.183985     -0.555039
  H      -5.896032     -1.205215      4.221743
  H      -3.868741      2.137365      1.785710
  H      -6.947081     10.883561     -1.332151
  H      -5.783658     10.063298     -2.386792
  H      -7.538629      9.876277     -2.698925
  H      -4.740416     10.428124     -0.304662
  H      -3.286403     10.191139      1.708615
  H      -5.621812      3.945356      3.732803
  H      -6.929170      6.957173      0.945970
  H     -12.962628     -4.019841      4.079934
  H     -11.790873     -3.414536      2.899456
  H     -13.147606     -2.416693      3.352539
  H     -11.387929     -1.113848      2.545919
  H     -10.003926      0.926496      2.180385
  H      -6.971941      2.433975      8.131460
  H     -10.078878     -1.250251      6.637657
86
Coordinates from ORCA-job orca E -6614.042933426173
  N      -4.241623     -0.027495      5.082759
  Mo     -4.709196      1.857438      4.946899
  N      -5.348894      2.481861      6.781460
  C      -4.401159      3.182813      7.622384
  C      -3.121555      2.352454      7.595511
  N      -2.816836      1.840879      6.205910
  C      -2.325437      0.418224      6.289993
  C      -3.503146     -0.554313      6.197544
  C      -1.816701      2.686764      5.474371
  C      -2.459569      3.954144      4.931045
  N      -3.762019      3.557456      4.418066
  H      -3.144665     -1.575506      6.018489
  H      -4.111269     -0.554925      7.111587
  H      -1.681953      0.245111      5.424521
  H      -1.728640      0.276114      7.205326
  H      -2.577026      4.739817      5.695615
  H      -1.836884      4.376250      4.126532
  H      -0.948721      2.902550      6.119664
  H      -1.480235      2.084329      4.621507
  H      -4.765781      3.284873      8.657292
  H      -4.226299      4.195073      7.225144
  H      -3.266310      1.472725      8.235261
  H      -2.253959      2.912927      7.975906
  C      -3.047406      5.686310     -0.328183
  C      -3.217869      4.413801      0.453907
  O      -2.258457      3.917875      1.028177
  C      -4.563635      3.772621      0.506790
  C      -5.657271      4.302297     -0.145087
  C      -6.904369      3.679106     -0.044936
  C      -7.037464      2.520854      0.695534
  F      -8.268631      1.956584      0.776225
  C      -5.968097      1.958593      1.380073
  C      -6.095792      0.698900      2.176720
  O      -6.858215     -0.237348      1.873075
  N      -5.225961      0.674805      3.252166
  C      -5.152786     -0.361236      4.158590
  C      -4.736024      2.608333      1.255675
  C      -6.698480      9.960248     -1.915216
  C      -6.776446      8.734369     -1.023621
  O      -7.547004      7.779535     -1.281416
  C      -5.891317      8.689059      0.173953
  C      -4.850437      9.610098      0.398519
  C      -4.034902      9.484538      1.509891
  C      -4.254531      8.429223      2.385361
  F      -3.448386      8.353569      3.452670
  C      -5.287497      7.497032      2.206721
  C      -5.576633      6.311611      3.079941
  O      -6.741547      5.939310      3.215786
  N      -4.440938      5.673289      3.578151
  C      -4.646785      4.412388      3.901107
  C      -6.100142      7.666463      1.093311
  C     -12.466968     -3.139923      3.783524
  C     -11.638400     -2.553885      4.899074
  O     -11.623956     -3.078549      6.007701
  C     -10.840434     -1.327977      4.620444
  C     -10.836952     -0.703130      3.366897
  C     -10.067401      0.424942      3.145552
  C      -9.288252      0.923957      4.178895
  F      -8.572009      2.043809      3.920781
  C      -9.255482      0.329700      5.451271
  C      -8.429484      0.817694      6.605873
  O      -8.822197      0.621904      7.802126
  N      -7.226071      1.381885      6.248733
  C      -6.567147      2.093647      7.141318
  C     -10.059472     -0.791349      5.646797
  H      -3.742911      6.445735      0.039170
  H      -2.014343      6.056162     -0.234430
  H      -3.278291      5.514046     -1.394109
  H      -5.567969      5.218033     -0.716960
  H      -7.775980      4.086704     -0.523860
  H      -5.834947     -1.207125      4.195629
  H      -3.878691      2.206492      1.766132
  H      -6.852849     10.887044     -1.337915
  H      -5.702489     10.039979     -2.393403
  H      -7.462745      9.872630     -2.687500
  H      -4.665419     10.427593     -0.294126
  H      -3.227262     10.195425      1.710934
  H      -5.630352      3.932200      3.724157
  H      -6.912969      6.962806      0.935823
  H     -12.978383     -4.052239      4.158477
  H     -11.808923     -3.395799      2.917481
  H     -13.229404     -2.401947      3.425020
  H     -11.436350     -1.097065      2.547794
  H     -10.053431      0.924363      2.181838
  H      -6.983195      2.383535      8.118385
  H     -10.066361     -1.267246      6.632143
86
Coordinates from ORCA-job orca E -6614.042553158492
  N      -4.281779     -0.023136      5.083892
  Mo     -4.739689      1.861320      4.956216
  N      -5.358253      2.503009      6.794713
  C      -4.397268      3.198952      7.622829
  C      -3.122112      2.356422      7.583576
  N      -2.833038      1.837519      6.191626
  C      -2.346306      0.410802      6.274112
  C      -3.532911     -0.556207      6.192281
  C      -1.834077      2.671398      5.447820
  C      -2.477210      3.938349      4.905402
  N      -3.787965      3.548814      4.403949
  H      -3.177037     -1.584319      6.008518
  H      -4.137937     -0.556774      7.117404
  H      -1.707158      0.231024      5.399205
  H      -1.743713      0.265290      7.181751
  H      -2.583184      4.728353      5.665542
  H      -1.857543      4.350581      4.094793
  H      -0.959679      2.885105      6.081903
  H      -1.507919      2.063763      4.595663
  H      -4.750604      3.306622      8.661000
  H      -4.217221      4.207586      7.222162
  H      -3.269993      1.479491      8.225736
  H      -2.246481      2.908900      7.954807
  C      -2.990910      5.613139     -0.273849
  C      -3.203772      4.337602      0.502201
  O      -2.302624      3.806296      1.087507
  C      -4.566964      3.752775      0.528747
  C      -5.668348      4.339607     -0.134935
  C      -6.924106      3.752870     -0.052098
  C      -7.080198      2.577258      0.691033
  F      -8.313063      2.042712      0.748026
  C      -6.012172      1.970893      1.391819
  C      -6.146353      0.709702      2.195203
  O      -6.889255     -0.197518      1.920203
  N      -5.273308      0.680160      3.266205
  C      -5.206748     -0.359289      4.170692
  C      -4.763712      2.582490      1.275581
  C      -6.716018     10.017088     -1.941183
  C      -6.788899      8.787320     -1.060038
  O      -7.559688      7.859543     -1.336941
  C      -5.899884      8.715984      0.146345
  C      -4.848635      9.628054      0.371019
  C      -4.014244      9.489099      1.486163
  C      -4.223547      8.429234      2.371625
  F      -3.399225      8.339574      3.447577
  C      -5.273750      7.504007      2.196602
  C      -5.563634      6.321244      3.084005
  O      -6.753311      5.959160      3.267399
  N      -4.430497      5.671123      3.569298
  C      -4.662321      4.413534      3.885152
  C      -6.106887      7.686854      1.079311
  C     -12.411066     -3.196048      3.769537
  C     -11.593055     -2.601905      4.896807
  O     -11.572695     -3.108628      5.995158
  C     -10.804542     -1.367761      4.629129
  C     -10.795617     -0.728826      3.367288
  C     -10.032058      0.417560      3.159738
  C      -9.263345      0.920183      4.213299
  F      -8.546930      2.042189      3.979627
  C      -9.242341      0.321927      5.485787
  C      -8.432961      0.830891      6.634692
  O      -8.804293      0.654871      7.766191
  N      -7.233650      1.401059      6.275424
  C      -6.576032      2.126078      7.163009
  C     -10.038502     -0.817025      5.670459
  H      -3.678140      6.411729      0.070040
  H      -1.953639      5.933026     -0.148741
  H      -3.205079      5.450949     -1.340798
  H      -5.556571      5.267512     -0.707864
  H      -7.793957      4.202460     -0.542930
  H      -5.903082     -1.204853      4.218416
  H      -3.905118      2.141109      1.784995
  H      -6.865217     10.938502     -1.354290
  H      -5.722882     10.086583     -2.411366
  H      -7.481665      9.948287     -2.725728
  H      -4.674055     10.447082     -0.328205
  H      -3.202173     10.191330      1.688815
  H      -5.655821      3.948370      3.708120
  H      -6.937605      6.990027      0.926594
  H     -12.920074     -4.080777      4.128824
  H     -11.772277     -3.459745      2.925611
  H     -13.148108     -2.481540      3.396357
  H     -11.383728     -1.128308      2.538012
  H     -10.010324      0.925834      2.198301
  H      -6.992155      2.421795      8.140266
  H     -10.052491     -1.291471      6.648197
86
Coordinates from ORCA-job orca E -6614.046889410343
  N      -4.280030     -0.019190      5.072625
  Mo     -4.756771      1.865635      4.966218
  N      -5.356001      2.495827      6.820825
  C      -4.385882      3.190802      7.641669
  C      -3.103638      2.357862      7.579566
  N      -2.832393      1.853325      6.177766
  C      -2.332394      0.432694      6.248121
  C      -3.513138     -0.550700      6.169011
  C      -1.849006      2.702779      5.422831
  C      -2.508811      3.966884      4.888507
  N      -3.824956      3.566034      4.399687
  H      -3.147074     -1.570602      5.972311
  H      -4.108584     -0.568042      7.100463
  H      -1.701447      0.266758      5.365597
  H      -1.717823      0.291242      7.150950
  H      -2.607648      4.755440      5.653801
  H      -1.902606      4.386940      4.068011
  H      -0.965035      2.924043      6.048535
  H      -1.530183      2.101561      4.560728
  H      -4.724315      3.288017      8.686945
  H      -4.217321      4.203032      7.245344
  H      -3.237590      1.475549      8.218941
  H      -2.222265      2.912443      7.943449
  C      -2.973754      5.625227     -0.253353
  C      -3.207900      4.338848      0.518673
  O      -2.264440      3.783348      1.123451
  C      -4.586181      3.742021      0.533930
  C      -5.691878      4.315496     -0.144275
  C      -6.937598      3.715867     -0.077287
  C      -7.096005      2.547308      0.668062
  F      -8.333498      2.003582      0.721408
  C      -6.036065      1.957514      1.384626
  C      -6.181438      0.705379      2.188954
  O      -6.949243     -0.213385      1.891284
  N      -5.294787      0.681437      3.263226
  C      -5.208070     -0.351857      4.162672
  C      -4.783249      2.574070      1.279142
  C      -6.671350     10.008554     -1.933632
  C      -6.751726      8.788619     -1.049609
  O      -7.515909      7.878486     -1.310570
  C      -5.877268      8.716020      0.149591
  C      -4.816920      9.615591      0.358548
  C      -4.000937      9.475824      1.470790
  C      -4.237043      8.425296      2.367360
  F      -3.431884      8.333987      3.442493
  C      -5.291539      7.514122      2.204450
  C      -5.595212      6.342336      3.097543
  O      -6.767010      6.003217      3.299579
  N      -4.471634      5.683593      3.572435
  C      -4.701290      4.425380      3.886928
  C      -6.108093      7.696397      1.089859
  C     -12.400945     -3.228083      3.752505
  C     -11.615779     -2.596110      4.887555
  O     -11.624803     -3.126840      6.001740
  C     -10.819905     -1.341454      4.627146
  C     -10.804881     -0.710534      3.371162
  C     -10.035608      0.430759      3.167314
  C      -9.263838      0.928679      4.224762
  F      -8.533382      2.040524      3.992017
  C      -9.247379      0.335177      5.497036
  C      -8.429216      0.823235      6.667397
  O      -8.786910      0.627407      7.830266
  N      -7.237813      1.391439      6.318640
  C      -6.568934      2.111888      7.203607
  C     -10.051308     -0.793267      5.671987
  H      -3.662154      6.403952      0.087160
  H      -1.937143      5.960938     -0.118947
  H      -3.169151      5.470287     -1.322857
  H      -5.586901      5.236790     -0.715495
  H      -7.807033      4.152181     -0.579308
  H      -5.899652     -1.202583      4.204337
  H      -3.925884      2.140314      1.803117
  H      -6.827308     10.923227     -1.360019
  H      -5.684701     10.080980     -2.391381
  H      -7.426893      9.935028     -2.716023
  H      -4.617817     10.427206     -0.350269
  H      -3.183290     10.170483      1.663388
  H      -5.691442      3.959428      3.713086
  H      -6.935882      7.007693      0.942314
  H     -12.912396     -4.148871      4.107336
  H     -11.728382     -3.482593      2.916859
  H     -13.148250     -2.524640      3.373992
  H     -11.394052     -1.108754      2.539532
  H     -10.009098      0.936029      2.204367
  H      -6.974765      2.400215      8.186516
  H     -10.062666     -1.274900      6.657323
86
Coordinates from ORCA-job orca E -6614.045630632732
  N      -4.267004     -0.028797      5.096396
  Mo     -4.748022      1.852750      4.983254
  N      -5.356672      2.496701      6.815390
  C      -4.398052      3.194142      7.640175
  C      -3.123398      2.357802      7.590226
  N      -2.841336      1.846835      6.197554
  C      -2.337516      0.425334      6.277224
  C      -3.506727     -0.556866      6.196516
  C      -1.859548      2.692303      5.447714
  C      -2.517119      3.949807      4.901866
  N      -3.823368      3.547164      4.406173
  H      -3.136954     -1.574966      6.005087
  H      -4.102124     -0.573522      7.120806
  H      -1.701257      0.257369      5.403885
  H      -1.730707      0.286803      7.184147
  H      -2.627691      4.740980      5.658068
  H      -1.907533      4.366087      4.088091
  H      -0.987535      2.916892      6.077391
  H      -1.531415      2.086880      4.598270
  H      -4.744135      3.295596      8.679461
  H      -4.225928      4.205752      7.242012
  H      -3.263183      1.476785      8.228529
  H      -2.249192      2.911038      7.957433
  C      -3.018529      5.624157     -0.297404
  C      -3.180535      4.342072      0.475329
  O      -2.219662      3.799335      1.049388
  C      -4.544021      3.745876      0.525705
  C      -5.643951      4.316612     -0.124516
  C      -6.908437      3.728582     -0.020778
  C      -7.056339      2.566129      0.722065
  F      -8.292332      2.034407      0.808100
  C      -5.988213      1.968164      1.405871
  C      -6.137185      0.706220      2.208424
  O      -6.921194     -0.218558      1.913039
  N      -5.265460      0.675646      3.280298
  C      -5.188452     -0.364726      4.185998
  C      -4.737633      2.581872      1.274150
  C      -6.712217     10.012654     -1.931240
  C      -6.800018      8.790947     -1.043456
  O      -7.583636      7.884260     -1.304778
  C      -5.900135      8.710072      0.151128
  C      -4.843626      9.601111      0.373855
  C      -4.013158      9.452317      1.483427
  C      -4.232994      8.401432      2.360084
  F      -3.413033      8.301099      3.428091
  C      -5.280064      7.499046      2.183890
  C      -5.573616      6.323876      3.059826
  O      -6.738129      5.985185      3.217820
  N      -4.453438      5.664861      3.553300
  C      -4.691954      4.408836      3.873396
  C      -6.110191      7.690092      1.072770
  C     -12.404111     -3.120460      3.744589
  C     -11.584807     -2.586359      4.896105
  O     -11.580102     -3.136599      6.003933
  C     -10.793132     -1.364337      4.638174
  C     -10.790936     -0.723398      3.392419
  C     -10.034072      0.418420      3.172893
  C      -9.267219      0.913978      4.197679
  F      -8.568834      2.049089      3.934889
  C      -9.235104      0.304136      5.463418
  C      -8.428007      0.800126      6.609237
  O      -8.834460      0.588764      7.783927
  N      -7.216516      1.387987      6.267963
  C      -6.574084      2.109106      7.170256
  C     -10.025116     -0.831685      5.656486
  H      -3.715160      6.394854      0.082612
  H      -1.990670      5.961703     -0.195600
  H      -3.255669      5.479037     -1.373601
  H      -5.539998      5.235211     -0.697435
  H      -7.781451      4.169079     -0.498260
  H      -5.878305     -1.215702      4.234207
  H      -3.883165      2.148114      1.780481
  H      -6.842163     10.943367     -1.344644
  H      -5.713326     10.066321     -2.418022
  H      -7.493224      9.945735     -2.704847
  H      -4.660133     10.415298     -0.317894
  H      -3.195477     10.141414      1.684637
  H      -5.678823      3.945412      3.691271
  H      -6.942438      7.006590      0.920832
  H     -12.916178     -4.003845      4.091701
  H     -11.767035     -3.369109      2.880335
  H     -13.147249     -2.373016      3.384275
  H     -11.383002     -1.110123      2.575585
  H     -10.022826      0.937432      2.209444
  H      -7.002559      2.394839      8.142719
  H     -10.032475     -1.309979      6.627128
86
Coordinates from ORCA-job orca E -6614.047096760861
  N      -4.306292     -0.028471      5.092144
  Mo     -4.787551      1.854929      5.007232
  N      -5.363739      2.510929      6.859035
  C      -4.380989      3.197836      7.672195
  C      -3.113110      2.347770      7.593027
  N      -2.855251      1.838185      6.187421
  C      -2.356178      0.412515      6.251317
  C      -3.531243     -0.568293      6.176619
  C      -1.874344      2.681969      5.421156
  C      -2.534205      3.942815      4.889148
  N      -3.852905      3.545184      4.407065
  H      -3.162554     -1.585219      5.966462
  H      -4.115116     -0.598455      7.110451
  H      -1.728193      0.246745      5.367799
  H      -1.739952      0.265539      7.150210
  H      -2.631292      4.735093      5.650833
  H      -1.929666      4.358297      4.067418
  H      -0.987914      2.902576      6.039458
  H      -1.560829      2.073131      4.559864
  H      -4.708954      3.300067      8.722745
  H      -4.202356      4.209785      7.273899
  H      -3.256158      1.464901      8.228267
  H      -2.222122      2.889679      7.952023
  C      -2.983711      5.613428     -0.294691
  C      -3.218011      4.351751      0.479632
  O      -2.293008      3.821043      1.046831
  C      -4.594754      3.770649      0.534373
  C      -5.687754      4.348782     -0.115697
  C      -6.956885      3.771484     -0.013314
  C      -7.104214      2.609035      0.728376
  F      -8.324549      2.079931      0.799163
  C      -6.037245      2.003529      1.412523
  C      -6.176793      0.740806      2.212675
  O      -6.943983     -0.179458      1.911819
  N      -5.313419      0.700074      3.288751
  C      -5.240517     -0.352455      4.182229
  C      -4.791689      2.609580      1.283825
  C      -6.691919      9.995398     -1.960451
  C      -6.775185      8.777736     -1.060759
  O      -7.564521      7.848420     -1.313930
  C      -5.868905      8.712030      0.132633
  C      -4.795758      9.604257      0.334906
  C      -3.957372      9.464467      1.441707
  C      -4.187285      8.423739      2.336252
  F      -3.358026      8.332549      3.399850
  C      -5.260487      7.520565      2.184931
  C      -5.577948      6.354733      3.087601
  O      -6.762535      6.035342      3.281138
  N      -4.457749      5.676836      3.565469
  C      -4.717825      4.418036      3.876277
  C      -6.094797      7.704344      1.075721
  C     -12.340952     -3.235137      3.703307
  C     -11.567771     -2.625593      4.853029
  O     -11.573045     -3.170050      5.951713
  C     -10.789297     -1.362209      4.618321
  C     -10.777215     -0.698130      3.372936
  C     -10.018808      0.450723      3.196465
  C      -9.260282      0.937031      4.261883
  F      -8.544244      2.058001      4.056381
  C      -9.244399      0.318322      5.520350
  C      -8.447475      0.804762      6.700182
  O      -8.839890      0.572579      7.865104
  N      -7.234283      1.406831      6.338957
  C      -6.580598      2.130697      7.231435
  C     -10.034551     -0.829485      5.673736
  H      -3.658504      6.415869      0.047002
  H      -1.928947      5.934573     -0.180738
  H      -3.203718      5.438786     -1.348177
  H      -5.569659      5.266045     -0.694307
  H      -7.821585      4.216780     -0.494980
  H      -5.931615     -1.199378      4.221202
  H      -3.928264      2.167457      1.783740
  H      -6.822578     10.926702     -1.384885
  H      -5.701363     10.048097     -2.444113
  H      -7.464653      9.927252     -2.734179
  H      -4.604865     10.409557     -0.371685
  H      -3.125252     10.153276      1.625304
  H      -5.716314      3.964241      3.692334
  H      -6.948723      7.022492      0.945670
  H     -12.847193     -4.155139      4.033402
  H     -11.658706     -3.466048      2.870705
  H     -13.096212     -2.529627      3.329984
  H     -11.355378     -1.088936      2.533982
  H      -9.990742      0.964821      2.251926
  H      -6.997988      2.415394      8.211850
  H     -10.049566     -1.328844      6.644878
86
Coordinates from ORCA-job orca E -6614.045938228731
  N      -4.275875     -0.027601      5.065554
  Mo     -4.790179      1.848592      4.994246
  N      -5.369154      2.482002      6.851186
  C      -4.394355      3.180003      7.662896
  C      -3.108412      2.354653      7.576508
  N      -2.851254      1.861451      6.167719
  C      -2.323631      0.447816      6.225039
  C      -3.484305     -0.558654      6.146310
  C      -1.893534      2.729221      5.402062
  C      -2.583392      3.978773      4.874341
  N      -3.896155      3.557181      4.392890
  H      -3.097442     -1.567028      5.929930
  H      -4.067801     -0.603777      7.085172
  H      -1.694737      0.298880      5.337970
  H      -1.700739      0.312121      7.122950
  H      -2.690950      4.765179      5.637916
  H      -1.991449      4.409078      4.050721
  H      -1.008374      2.966463      6.018824
  H      -1.570328      2.135902      4.538731
  H      -4.717169      3.267205      8.713088
  H      -4.239791      4.195861      7.270855
  H      -3.230804      1.465998      8.209237
  H      -2.226744      2.909483      7.934837
  C      -2.995710      5.634677     -0.223974
  C      -3.206202      4.328526      0.527431
  O      -2.277232      3.761512      1.112579
  C      -4.568277      3.737517      0.537830
  C      -5.664982      4.318254     -0.131370
  C      -6.909062      3.724587     -0.062804
  C      -7.090630      2.555639      0.684213
  F      -8.358944      2.025823      0.746637
  C      -6.033795      1.958280      1.392838
  C      -6.184545      0.706456      2.195571
  O      -6.940529     -0.200251      1.907633
  N      -5.303898      0.680728      3.269849
  C      -5.209092     -0.358941      4.158071
  C      -4.770104      2.566093      1.277736
  C      -6.599371     10.038525     -1.965207
  C      -6.722053      8.818793     -1.072526
  O      -7.523881      7.918530     -1.323685
  C      -5.854958      8.730183      0.128664
  C      -4.792565      9.613705      0.345415
  C      -3.988630      9.461919      1.461512
  C      -4.237216      8.415215      2.354491
  F      -3.443096      8.312445      3.433506
  C      -5.297904      7.519266      2.185732
  C      -5.627099      6.354993      3.083487
  O      -6.819673      6.042133      3.296627
  N      -4.517934      5.673049      3.560242
  C      -4.764324      4.416431      3.861621
  C      -6.103610      7.714330      1.068324
  C     -12.402125     -3.218892      3.773603
  C     -11.595975     -2.610087      4.903484
  O     -11.581679     -3.118715      6.005726
  C     -10.808482     -1.365601      4.639131
  C     -10.807662     -0.727503      3.385893
  C     -10.040728      0.414196      3.184727
  C      -9.256893      0.903009      4.244401
  F      -8.529657      2.021933      4.011695
  C      -9.228133      0.301842      5.514341
  C      -8.403814      0.786507      6.679462
  O      -8.740516      0.586321      7.826764
  N      -7.230200      1.360384      6.342161
  C      -6.577347      2.083976      7.233723
  C     -10.028835     -0.827004      5.687210
  H      -3.689048      6.396722      0.128608
  H      -1.971360      5.969924     -0.080282
  H      -3.187747      5.507100     -1.304495
  H      -5.554067      5.241992     -0.699461
  H      -7.772542      4.167626     -0.559648
  H      -5.890523     -1.213157      4.198608
  H      -3.918197      2.127936      1.794529
  H      -6.720848     10.972123     -1.394443
  H      -5.605532     10.073387     -2.432373
  H      -7.357279      9.982771     -2.743547
  H      -4.587980     10.423062     -0.359805
  H      -3.171654     10.144149      1.662209
  H      -5.747798      3.956669      3.669847
  H      -6.934928      7.040544      0.914261
  H     -12.903176     -4.128925      4.134246
  H     -11.754829     -3.471195      2.923638
  H     -13.149271     -2.510299      3.405726
  H     -11.406243     -1.118298      2.553283
  H     -10.024699      0.933808      2.219094
  H      -6.989662      2.366038      8.215245
  H     -10.031074     -1.313722      6.669355
86
Coordinates from ORCA-job orca E -6614.047414735746
  N      -4.282585     -0.030218      5.086486
  Mo     -4.793654      1.845865      5.014109
  N      -5.376866      2.493229      6.856895
  C      -4.408466      3.187466      7.671286
  C      -3.129742      2.354133      7.591345
  N      -2.867705      1.856666      6.189673
  C      -2.341464      0.442014      6.254296
  C      -3.498342     -0.561552      6.170025
  C      -1.909883      2.719222      5.425772
  C      -2.594106      3.967850      4.887008
  N      -3.902551      3.547851      4.403049
  H      -3.110800     -1.568786      5.955737
  H      -4.082988     -0.607094      7.102682
  H      -1.707658      0.291500      5.374605
  H      -1.726394      0.306669      7.155473
  H      -2.705683      4.758499      5.644465
  H      -1.998956      4.393258      4.065581
  H      -1.031910      2.957830      6.043523
  H      -1.582932      2.118443      4.571078
  H      -4.736433      3.277169      8.717222
  H      -4.249244      4.202790      7.279337
  H      -3.258778      1.466465      8.222271
  H      -2.250490      2.904645      7.950786
  C      -2.997466      5.624302     -0.277468
  C      -3.221708      4.340982      0.493395
  O      -2.280756      3.791934      1.078722
  C      -4.604867      3.747156      0.530172
  C      -5.717961      4.317619     -0.135107
  C      -6.962319      3.724005     -0.051211
  C      -7.102838      2.559683      0.694339
  F      -8.323943      2.016979      0.759852
  C      -6.037856      1.969785      1.398158
  C      -6.173497      0.713222      2.198976
  O      -6.945400     -0.207436      1.891028
  N      -5.300438      0.684623      3.280179
  C      -5.207801     -0.357623      4.176582
  C      -4.795205      2.583599      1.281031
  C      -6.648893     10.071358     -1.921438
  C      -6.736245      8.850622     -1.058013
  O      -7.507580      7.964561     -1.334400
  C      -5.842245      8.749579      0.132337
  C      -4.741699      9.620662      0.338250
  C      -3.907311      9.452886      1.439282
  C      -4.171480      8.404855      2.331189
  F      -3.340325      8.285980      3.391304
  C      -5.265091      7.522779      2.170955
  C      -5.600285      6.355860      3.055852
  O      -6.777668      6.050902      3.230380
  N      -4.503661      5.664713      3.546590
  C      -4.759206      4.409127      3.856825
  C      -6.090972      7.731471      1.063336
  C     -12.368897     -3.215039      3.777005
  C     -11.565798     -2.633537      4.915467
  O     -11.558726     -3.175289      6.027631
  C     -10.779127     -1.394982      4.651974
  C     -10.771715     -0.760334      3.407235
  C     -10.015221      0.392204      3.188571
  C      -9.250354      0.895656      4.221870
  F      -8.544160      2.039158      3.960598
  C      -9.224431      0.289722      5.489119
  C      -8.420123      0.790459      6.637468
  O      -8.805141      0.597089      7.791394
  N      -7.226812      1.372455      6.319103
  C      -6.587724      2.099938      7.221963
  C     -10.014964     -0.849360      5.676927
  H      -3.687143      6.412670      0.081365
  H      -1.946576      5.955495     -0.155717
  H      -3.213116      5.464312     -1.353001
  H      -5.622132      5.233445     -0.709176
  H      -7.837285      4.160221     -0.543654
  H      -5.895902     -1.215833      4.221049
  H      -3.936670      2.152670      1.797998
  H      -6.783901     10.969102     -1.331879
  H      -5.667864     10.136486     -2.381410
  H      -7.415562     10.021514     -2.700674
  H      -4.521983     10.430630     -0.367465
  H      -3.048517     10.123365      1.624188
  H      -5.741131      3.953098      3.663128
  H      -6.945952      7.067295      0.916853
  H     -12.873895     -4.119749      4.135273
  H     -11.711168     -3.462087      2.927769
  H     -13.124489     -2.493759      3.404475
  H     -11.358933     -1.156069      2.588835
  H      -9.996461      0.912918      2.223172
  H      -7.014224      2.383702      8.194841
  H     -10.023951     -1.329821      6.650244
86
Coordinates from ORCA-job orca E -6614.046230715957
  N      -4.304755     -0.030133      5.095095
  Mo     -4.801161      1.847436      5.027051
  N      -5.357932      2.511729      6.876270
  C      -4.369775      3.198126      7.681475
  C      -3.105568      2.348219      7.587380
  N      -2.861503      1.841827      6.178557
  C      -2.349353      0.419593      6.238034
  C      -3.514255     -0.570015      6.168191
  C      -1.895784      2.693541      5.402207
  C      -2.570548      3.944735      4.871829
  N      -3.890474      3.536978      4.399884
  H      -3.138121     -1.581240      5.949282
  H      -4.088105     -0.609884      7.105661
  H      -1.725261      0.261258      5.352597
  H      -1.727038      0.278393      7.133370
  H      -2.667201      4.739417      5.629983
  H      -1.975949      4.361450      4.044289
  H      -1.006531      2.926151      6.012525
  H      -1.581230      2.086436      4.542255
  H      -4.686439      3.295285      8.734525
  H      -4.196685      4.211543      7.286217
  H      -3.243114      1.462997      8.221237
  H      -2.211268      2.889602      7.939545
  C      -2.979001      5.611145     -0.283903
  C      -3.165654      4.331071      0.482007
  O      -2.213666      3.775005      1.041188
  C      -4.541130      3.757827      0.539772
  C      -5.628610      4.351035     -0.107884
  C      -6.914483      3.783247     -0.001658
  C      -7.081445      2.616713      0.742294
  F      -8.317006      2.101723      0.824589
  C      -6.026312      1.997324      1.426622
  C      -6.193119      0.732300      2.230728
  O      -6.975516     -0.186953      1.936636
  N      -5.325355      0.695232      3.299634
  C      -5.245447     -0.352636      4.189636
  C      -4.761293      2.593028      1.292524
  C      -6.689140     10.024574     -1.976356
  C      -6.790358      8.804254     -1.074817
  O      -7.601361      7.896224     -1.325157
  C      -5.884469      8.717304      0.124100
  C      -4.811360      9.591816      0.341134
  C      -3.981570      9.434564      1.457103
  C      -4.217925      8.392637      2.343350
  F      -3.396780      8.282762      3.414401
  C      -5.280419      7.507032      2.173344
  C      -5.593017      6.341166      3.060367
  O      -6.765118      6.034463      3.232859
  N      -4.483003      5.661160      3.543335
  C      -4.748596      4.408190      3.851323
  C      -6.111052      7.707070      1.057599
  C     -12.342851     -3.199640      3.691729
  C     -11.573566     -2.618509      4.861350
  O     -11.597602     -3.175721      5.968314
  C     -10.784963     -1.366868      4.634638
  C     -10.763116     -0.704201      3.384826
  C     -10.003148      0.438122      3.206284
  C      -9.252667      0.921480      4.270012
  F      -8.538640      2.034051      4.060642
  C      -9.243497      0.304153      5.532644
  C      -8.455411      0.793197      6.712134
  O      -8.871789      0.561196      7.887438
  N      -7.228102      1.402590      6.351952
  C      -6.576514      2.127574      7.248029
  C     -10.036160     -0.837793      5.689138
  H      -3.660133      6.395432      0.081267
  H      -1.951997      5.935291     -0.177452
  H      -3.209045      5.467720     -1.344794
  H      -5.501764      5.273142     -0.685561
  H      -7.779709      4.241677     -0.480171
  H      -5.936194     -1.204410      4.233866
  H      -3.914088      2.142225      1.799626
  H      -6.802846     10.963381     -1.391501
  H      -5.690731     10.059792     -2.468852
  H      -7.474240      9.968763     -2.751366
  H      -4.614554     10.399406     -0.357643
  H      -3.153862     10.110159      1.653840
  H      -5.745373      3.960862      3.658241
  H      -6.956138      7.035724      0.911323
  H     -12.857592     -4.107411      4.013135
  H     -11.662932     -3.435915      2.857667
  H     -13.082722     -2.480174      3.311481
  H     -11.338471     -1.088068      2.540475
  H      -9.968733      0.948291      2.260263
  H      -6.995385      2.410137      8.228772
  H     -10.057609     -1.332533      6.662363
86
Coordinates from ORCA-job orca E -6614.048834638230
  N      -4.263693     -0.029637      5.059627
  Mo     -4.797978      1.845656      5.022345
  N      -5.369275      2.484857      6.872777
  C      -4.394225      3.171111      7.686454
  C      -3.114708      2.341403      7.586519
  N      -2.862054      1.859667      6.178605
  C      -2.322616      0.447723      6.224629
  C      -3.469368     -0.566278      6.131965
  C      -1.918657      2.736653      5.416594
  C      -2.618901      3.979740      4.890392
  N      -3.926437      3.553272      4.407793
  H      -3.070907     -1.566947      5.899862
  H      -4.048380     -0.634154      7.067350
  H      -1.690099      0.312511      5.340211
  H      -1.703475      0.306143      7.122782
  H      -2.733406      4.764303      5.653225
  H      -2.031971      4.415511      4.070197
  H      -1.040593      2.977536      6.031843
  H      -1.589646      2.145663      4.557017
  H      -4.711825      3.248644      8.737342
  H      -4.241694      4.190506      7.303198
  H      -3.235385      1.447566      8.209472
  H      -2.233937      2.889366      7.944921
  C      -3.012699      5.628814     -0.261019
  C      -3.241308      4.350739      0.501452
  O      -2.318853      3.816254      1.081257
  C      -4.600005      3.756545      0.531707
  C      -5.692709      4.322238     -0.133778
  C      -6.939789      3.726302     -0.059640
  C      -7.094709      2.570789      0.688440
  F      -8.346581      2.039503      0.755976
  C      -6.025625      1.982817      1.391266
  C      -6.166507      0.732256      2.195639
  O      -6.937045     -0.186414      1.893215
  N      -5.290653      0.698679      3.269879
  C      -5.189110     -0.350427      4.145389
  C      -4.780243      2.596669      1.274005
  C      -6.582284     10.041729     -1.963454
  C      -6.716078      8.820394     -1.064080
  O      -7.526948      7.913342     -1.310767
  C      -5.837074      8.730074      0.129656
  C      -4.764654      9.601892      0.339421
  C      -3.953703      9.444367      1.449620
  C      -4.204999      8.404952      2.338616
  F      -3.406253      8.297971      3.410447
  C      -5.279524      7.521819      2.180810
  C      -5.626008      6.364572      3.089930
  O      -6.824659      6.073166      3.318942
  N      -4.521517      5.672862      3.563475
  C      -4.779801      4.416946      3.852178
  C      -6.092378      7.722285      1.069802
  C     -12.389311     -3.216023      3.778020
  C     -11.589092     -2.621438      4.912761
  O     -11.585366     -3.132704      6.016100
  C     -10.797394     -1.383775      4.649222
  C     -10.780976     -0.751788      3.398349
  C     -10.014534      0.389438      3.193990
  C      -9.247023      0.887120      4.244560
  F      -8.520218      2.005053      4.010862
  C      -9.233469      0.293899      5.512172
  C      -8.428191      0.788772      6.681469
  O      -8.817123      0.590580      7.846623
  N      -7.220461      1.367166      6.339805
  C      -6.580980      2.092801      7.239686
  C     -10.035450     -0.835334      5.687802
  H      -3.700060      6.412929      0.101404
  H      -1.958594      5.958708     -0.134499
  H      -3.225357      5.471307     -1.335895
  H      -5.583520      5.239110     -0.707114
  H      -7.801567      4.155755     -0.556017
  H      -5.859183     -1.196884      4.178014
  H      -3.918056      2.167886      1.784731
  H      -6.689632     10.988414     -1.395342
  H      -5.580325     10.061799     -2.439275
  H      -7.339838      9.993601     -2.738667
  H      -4.557716     10.406834     -0.361280
  H      -3.130326     10.117775      1.645152
  H      -5.761217      3.957590      3.642630
  H      -6.944800      7.051235      0.928406
  H     -12.899794     -4.112276      4.134858
  H     -11.731821     -3.474378      2.935187
  H     -13.131064     -2.499135      3.396981
  H     -11.366541     -1.150467      2.570616
  H      -9.990846      0.900804      2.232425
  H      -7.008038      2.369717      8.216294
  H     -10.053568     -1.310196      6.662811
86
Coordinates from ORCA-job orca E -6614.046893490382
  N      -4.308225     -0.039982      5.083689
  Mo     -4.828563      1.835179      5.035889
  N      -5.385149      2.489565      6.889367
  C      -4.401481      3.181649      7.696358
  C      -3.124952      2.344901      7.591458
  N      -2.883953      1.848955      6.176111
  C      -2.350286      0.432403      6.229371
  C      -3.506424     -0.579481      6.152984
  C      -1.934428      2.720889      5.393217
  C      -2.630414      3.967039      4.863859
  N      -3.948618      3.539829      4.395125
  H      -3.115639     -1.585096      5.925066
  H      -4.082305     -0.634907      7.096308
  H      -1.721904      0.286737      5.340655
  H      -1.725517      0.299523      7.125407
  H      -2.733207      4.762481      5.623868
  H      -2.043680      4.393850      4.030693
  H      -1.043845      2.970428      5.999926
  H      -1.612294      2.118374      4.528187
  H      -4.713197      3.267194      8.752234
  H      -4.244444      4.200865      7.307302
  H      -3.250954      1.453844      8.222995
  H      -2.233857      2.894280      7.942632
  C      -2.980116      5.642264     -0.233999
  C      -3.198934      4.339059      0.519897
  O      -2.262065      3.773515      1.098605
  C      -4.582409      3.748767      0.541142
  C      -5.683460      4.329656     -0.127212
  C      -6.942122      3.740917     -0.050058
  C      -7.110600      2.571332      0.695764
  F      -8.340536      2.033088      0.751610
  C      -6.057333      1.973894      1.405598
  C      -6.206938      0.718927      2.208295
  O      -6.957845     -0.188795      1.913668
  N      -5.335708      0.690674      3.285639
  C      -5.246592     -0.363245      4.176324
  C      -4.796342      2.579925      1.289911
  C      -6.635679     10.074236     -1.937430
  C      -6.736180      8.857813     -1.070495
  O      -7.531081      7.974523     -1.339763
  C      -5.836261      8.753946      0.117510
  C      -4.735771      9.618029      0.325225
  C      -3.897571      9.448398      1.424637
  C      -4.157122      8.406570      2.315064
  F      -3.324514      8.287552      3.376150
  C      -5.257274      7.531313      2.155684
  C      -5.607455      6.374581      3.045654
  O      -6.797499      6.091357      3.236734
  N      -4.522602      5.662976      3.532094
  C      -4.797481      4.405172      3.834992
  C      -6.084544      7.742009      1.048693
  C     -12.343857     -3.251590      3.785901
  C     -11.546488     -2.637922      4.916732
  O     -11.532306     -3.156162      6.028735
  C     -10.770232     -1.390532      4.648254
  C     -10.769451     -0.760083      3.391434
  C     -10.016885      0.390482      3.179106
  C      -9.249396      0.901858      4.227873
  F      -8.545377      2.043946      3.973843
  C      -9.217432      0.303331      5.505011
  C      -8.409599      0.805645      6.664469
  O      -8.764155      0.614830      7.809343
  N      -7.233975      1.377094      6.355297
  C      -6.594789      2.097734      7.260115
  C     -10.003210     -0.838780      5.690908
  H      -3.662479      6.407870      0.109964
  H      -1.959202      5.978380     -0.096159
  H      -3.170004      5.508696     -1.300400
  H      -5.569586      5.249643     -0.700406
  H      -7.808448      4.184250     -0.547051
  H      -5.947731     -1.239953      4.221499
  H      -3.940676      2.140448      1.811310
  H      -6.750304     10.977768     -1.346289
  H      -5.657902     10.125015     -2.408064
  H      -7.409975     10.028505     -2.711784
  H      -4.522912     10.424001     -0.377429
  H      -3.039166     10.113621      1.610873
  H      -5.785686      3.959549      3.629491
  H      -6.942329      7.086382      0.901357
  H     -12.837960     -4.165550      4.150904
  H     -11.684902     -3.499347      2.940310
  H     -13.103279     -2.546830      3.409067
  H     -11.357222     -1.163559      2.564760
  H     -10.001064      0.905935      2.208909
  H      -7.015805      2.379342      8.236304
  H     -10.003239     -1.325145      6.679517
86
Coordinates from ORCA-job orca E -6614.049016169959
  N      -4.299092     -0.028452      5.076421
  Mo     -4.844471      1.839242      5.053427
  N      -5.374730      2.488302      6.915954
  C      -4.376133      3.174051      7.710301
  C      -3.100076      2.341912      7.579628
  N      -2.880314      1.861067      6.158354
  C      -2.330997      0.455156      6.193936
  C      -3.473095     -0.565715      6.124275
  C      -1.950748      2.742352      5.370716
  C      -2.667026      3.977893      4.861258
  N      -3.987616      3.544596      4.404596
  H      -3.072236     -1.559118      5.878760
  H      -4.028233     -0.641461      7.071864
  H      -1.715389      0.326258      5.299295
  H      -1.691815      0.322068      7.079180
  H      -2.765130      4.761278      5.625881
  H      -2.098056      4.414785      4.027818
  H      -1.053197      2.992362      5.968017
  H      -1.637924      2.154931      4.501229
  H      -4.670060      3.250760      8.770531
  H      -4.224153      4.193002      7.326632
  H      -3.215336      1.446516      8.203484
  H      -2.202357      2.885642      7.922622
  C      -2.988435      5.602046     -0.276351
  C      -3.199353      4.316203      0.490012
  O      -2.253621      3.743188      1.063542
  C      -4.588602      3.747544      0.535778
  C      -5.685258      4.341590     -0.123596
  C      -6.950109      3.770403     -0.027132
  C      -7.116860      2.602535      0.722040
  F      -8.350948      2.085555      0.802039
  C      -6.065082      1.987687      1.418396
  C      -6.224931      0.727891      2.224461
  O      -7.003821     -0.188494      1.925683
  N      -5.349065      0.698358      3.299047
  C      -5.238711     -0.350658      4.175897
  C      -4.810859      2.582167      1.293166
  C      -6.522618     10.106056     -2.015999
  C      -6.686389      8.884937     -1.109703
  O      -7.489460      8.016659     -1.376165
  C      -5.831376      8.764659      0.107999
  C      -4.735882      9.617217      0.331362
  C      -3.941653      9.436346      1.459852
  C      -4.236660      8.391840      2.359124
  F      -3.440113      8.257898      3.442383
  C      -5.318742      7.527837      2.179005
  C      -5.667619      6.365326      3.062882
  O      -6.846751      6.085101      3.226709
  N      -4.578411      5.654754      3.551109
  C      -4.846904      4.402037      3.848786
  C      -6.113473      7.751244      1.049852
  C     -12.326620     -3.249256      3.738599
  C     -11.561415     -2.657806      4.905342
  O     -11.585114     -3.211546      6.016443
  C     -10.771113     -1.409798      4.673242
  C     -10.743926     -0.758289      3.424533
  C      -9.981282      0.386372      3.239223
  C      -9.233585      0.877296      4.299707
  F      -8.516572      1.999777      4.077273
  C      -9.231116      0.266090      5.564005
  C      -8.452080      0.766098      6.732473
  O      -8.853428      0.563777      7.870715
  N      -7.239139      1.369341      6.395216
  C      -6.589087      2.091970      7.297588
  C     -10.025058     -0.874872      5.726015
  H      -3.668645      6.413117      0.096666
  H      -1.932152      5.907098     -0.163018
  H      -3.228559      5.451223     -1.353359
  H      -5.569686      5.259179     -0.701625
  H      -7.820234      4.228458     -0.513576
  H      -5.899918     -1.212058      4.207140
  H      -3.972084      2.133609      1.810253
  H      -6.636235     11.045720     -1.445457
  H      -5.516258     10.112250     -2.475464
  H      -7.280649     10.072292     -2.810009
  H      -4.490945     10.424312     -0.380982
  H      -3.088874     10.093009      1.659131
  H      -5.830993      3.953392      3.643458
  H      -6.961146      7.103266      0.890072
  H     -12.843105     -4.159803      4.069186
  H     -11.644711     -3.492625      2.909774
  H     -13.063525     -2.533685      3.349064
  H     -11.316887     -1.146022      2.583516
  H      -9.940817      0.899472      2.285978
  H      -7.006855      2.362391      8.281232
  H     -10.050690     -1.363259      6.699635
86
Coordinates from ORCA-job orca E -6614.045936039079
  N      -4.291093     -0.036512      5.082232
  Mo     -4.817676      1.838065      5.048026
  N      -5.371198      2.500912      6.895468
  C      -4.389275      3.178596      7.704726
  C      -3.123030      2.333077      7.594940
  N      -2.878075      1.845169      6.185335
  C      -2.342558      0.428808      6.233136
  C      -3.490963     -0.579293      6.146952
  C      -1.931865      2.715300      5.416346
  C      -2.627741      3.957612      4.887252
  N      -3.937437      3.534440      4.407667
  H      -3.097125     -1.581146      5.910256
  H      -4.062727     -0.645361      7.085105
  H      -1.710131      0.289342      5.349281
  H      -1.724494      0.286851      7.130893
  H      -2.741064      4.747474      5.646609
  H      -2.038852      4.388331      4.065628
  H      -1.055833      2.958825      6.027610
  H      -1.602501      2.116939      4.559753
  H      -4.702681      3.259083      8.756757
  H      -4.225821      4.197689      7.322937
  H      -3.255536      1.439694      8.214252
  H      -2.236525      2.869519      7.951928
  C      -3.032948      5.638383     -0.257686
  C      -3.220920      4.350519      0.496317
  O      -2.294582      3.808007      1.064384
  C      -4.562477      3.760847      0.530482
  C      -5.651982      4.331550     -0.130297
  C      -6.905422      3.744870     -0.046945
  C      -7.065691      2.592539      0.702982
  F      -8.328117      2.072579      0.779849
  C      -6.000032      1.995517      1.402292
  C      -6.163289      0.739595      2.211692
  O      -6.947418     -0.185195      1.903337
  N      -5.304662      0.701697      3.289261
  C      -5.221578     -0.352208      4.168263
  C      -4.746650      2.603876      1.277639
  C      -6.670817     10.047584     -1.938262
  C      -6.757776      8.825797     -1.068036
  O      -7.583068      7.916682     -1.321474
  C      -5.837142      8.730898      0.114150
  C      -4.748517      9.594063      0.324640
  C      -3.907570      9.426625      1.426548
  C      -4.151751      8.390337      2.307021
  F      -3.324900      8.274373      3.368984
  C      -5.239209      7.516543      2.148717
  C      -5.585566      6.360008      3.049665
  O      -6.779644      6.083986      3.258109
  N      -4.495187      5.661988      3.536445
  C      -4.775523      4.407721      3.829430
  C      -6.073768      7.724497      1.042335
  C     -12.356732     -3.229556      3.758198
  C     -11.579019     -2.624853      4.903987
  O     -11.596437     -3.145289      6.011092
  C     -10.786633     -1.377649      4.646628
  C     -10.762435     -0.741176      3.393363
  C      -9.999122      0.406459      3.189017
  C      -9.242466      0.903313      4.242035
  F      -8.518325      2.014426      4.013299
  C      -9.235452      0.308753      5.509904
  C      -8.442007      0.806206      6.688387
  O      -8.863052      0.594046      7.880874
  N      -7.219512      1.396875      6.345725
  C      -6.585130      2.118133      7.253909
  C     -10.036366     -0.825561      5.682977
  H      -3.727645      6.404469      0.103508
  H      -2.010878      5.976912     -0.127649
  H      -3.238035      5.504864     -1.330739
  H      -5.540291      5.247889     -0.707268
  H      -7.770327      4.180314     -0.537952
  H      -5.896277     -1.202213      4.199332
  H      -3.890773      2.174429      1.793053
  H      -6.774290     10.959436     -1.341089
  H      -5.691097     10.097341     -2.430176
  H      -7.457752     10.004465     -2.701768
  H      -4.549149     10.398740     -0.366862
  H      -3.069368     10.090693      1.618094
  H      -5.764787      3.963031      3.606189
  H      -6.944144      7.059791      0.906408
  H     -12.873081     -4.128659      4.100510
  H     -11.678681     -3.484038      2.929401
  H     -13.096520     -2.515389      3.366485
  H     -11.340163     -1.141030      2.562483
  H      -9.967671      0.912690      2.229124
  H      -7.016454      2.396431      8.228713
  H     -10.061915     -1.295539      6.654219
86
Coordinates from ORCA-job orca E -6614.048217259518
  N      -4.289075     -0.031064      5.074984
  Mo     -4.844479      1.838634      5.052865
  N      -5.379417      2.485073      6.913448
  C      -4.391427      3.172809      7.712463
  C      -3.111245      2.345691      7.580011
  N      -2.885123      1.869844      6.160353
  C      -2.325821      0.463334      6.195917
  C      -3.461967     -0.566865      6.121795
  C      -1.962746      2.759048      5.377411
  C      -2.686199      3.992969      4.863170
  N      -3.999379      3.550654      4.400669
  H      -3.055759     -1.561252      5.872918
  H      -4.019029     -0.647083      7.071535
  H      -1.703852      0.337050      5.301873
  H      -1.691627      0.332408      7.085164
  H      -2.795242      4.778560      5.628416
  H      -2.116904      4.435382      4.031362
  H      -1.075348      3.015914      5.977093
  H      -1.640037      2.170442      4.509530
  H      -4.687582      3.242735      8.771377
  H      -4.248031      4.195837      7.332419
  H      -3.224152      1.446652      8.198591
  H      -2.221581      2.890646      7.926910
  C      -2.987111      5.641819     -0.256914
  C      -3.235157      4.363285      0.501139
  O      -2.292027      3.836142      1.071753
  C      -4.633447      3.751015      0.534769
  C      -5.735970      4.306926     -0.137323
  C      -6.998094      3.700993     -0.058704
  C      -7.146619      2.542052      0.691242
  F      -8.350801      1.985520      0.738524
  C      -6.084365      1.966482      1.405280
  C      -6.209282      0.716007      2.210739
  O      -6.951629     -0.204979      1.914529
  N      -5.340369      0.699501      3.290052
  C      -5.229073     -0.354191      4.169475
  C      -4.832812      2.590218      1.289612
  C      -6.500956     10.083186     -1.969504
  C      -6.676318      8.866720     -1.075506
  O      -7.514028      7.986588     -1.329289
  C      -5.806404      8.754007      0.123109
  C      -4.722987      9.602871      0.352069
  C      -3.923539      9.425211      1.466713
  C      -4.199529      8.390401      2.343564
  F      -3.408982      8.262548      3.419443
  C      -5.283264      7.530275      2.165018
  C      -5.653571      6.378053      3.057604
  O      -6.848136      6.104925      3.248656
  N      -4.572037      5.666522      3.544807
  C      -4.847356      4.411940      3.832119
  C      -6.079964      7.748863      1.046997
  C     -12.343210     -3.213561      3.780402
  C     -11.547311     -2.633890      4.926238
  O     -11.540949     -3.143628      6.030628
  C     -10.763806     -1.403987      4.664828
  C     -10.752483     -0.773842      3.411400
  C      -9.992974      0.363027      3.207496
  C      -9.231943      0.864877      4.256537
  F      -8.519103      1.991649      4.012769
  C      -9.212221      0.269021      5.528686
  C      -8.418167      0.769504      6.696923
  O      -8.808250      0.563443      7.862035
  N      -7.219994      1.361033      6.375792
  C      -6.586376      2.082984      7.284809
  C     -10.003614     -0.863342      5.707353
  H      -3.664650      6.420828      0.081512
  H      -1.941880      5.986638     -0.129251
  H      -3.182242      5.470769     -1.307447
  H      -5.615202      5.222530     -0.720991
  H      -7.855003      4.120958     -0.562775
  H      -5.908529     -1.230309      4.203863
  H      -3.965514      2.169405      1.812565
  H      -6.582802     11.035973     -1.395535
  H      -5.493041     10.073830     -2.449174
  H      -7.265910     10.051176     -2.744254
  H      -4.498930     10.404833     -0.337674
  H      -3.089637     10.078835      1.674128
  H      -5.832228      3.963866      3.611549
  H      -6.940125      7.097883      0.889716
  H     -12.845981     -4.106846      4.136910
  H     -11.688293     -3.467194      2.928871
  H     -13.088133     -2.486773      3.399792
  H     -11.336907     -1.169142      2.581572
  H      -9.969260      0.871375      2.242782
  H      -7.014029      2.350381      8.262379
  H     -10.013845     -1.346781      6.691660
86
Coordinates from ORCA-job orca E -6614.046741317970
  N      -4.300995     -0.034266      5.073445
  Mo     -4.853203      1.831357      5.055123
  N      -5.383403      2.485864      6.917033
  C      -4.387952      3.173362      7.713353
  C      -3.112235      2.340958      7.580092
  N      -2.890331      1.860862      6.157391
  C      -2.333271      0.454273      6.192780
  C      -3.472245     -0.574157      6.120150
  C      -1.966363      2.751348      5.368844
  C      -2.690038      3.984865      4.856032
  N      -4.007517      3.541928      4.395921
  H      -3.066338     -1.566685      5.870039
  H      -4.029131     -0.656377      7.070248
  H      -1.712369      0.328488      5.297862
  H      -1.697020      0.323123      7.080928
  H      -2.796594      4.770850      5.621131
  H      -2.121073      4.427408      4.021702
  H      -1.072808      3.012352      5.967527
  H      -1.644184      2.161365      4.499266
  H      -4.681382      3.247377      8.775234
  H      -4.239027      4.195881      7.331220
  H      -3.228348      1.442120      8.202916
  H      -2.215399      2.887181      7.925158
  C      -3.011227      5.622464     -0.234565
  C      -3.219156      4.321141      0.522028
  O      -2.277335      3.738181      1.105388
  C      -4.595592      3.745239      0.548230
  C      -5.688069      4.334003     -0.118167
  C      -6.950530      3.757019     -0.032661
  C      -7.118512      2.587060      0.713426
  F      -8.365778      2.064961      0.785147
  C      -6.061436      1.978199      1.414513
  C      -6.217475      0.721516      2.217715
  O      -6.985803     -0.191061      1.909743
  N      -5.346399      0.693084      3.294562
  C      -5.238664     -0.358956      4.169862
  C      -4.808707      2.576924      1.297152
  C      -6.516939     10.131786     -1.996882
  C      -6.673905      8.910523     -1.112110
  O      -7.469670      8.056623     -1.391982
  C      -5.810799      8.779629      0.097314
  C      -4.704151      9.629083      0.320947
  C      -3.895093      9.440746      1.438832
  C      -4.187555      8.393746      2.333393
  F      -3.378818      8.255918      3.411364
  C      -5.290839      7.534052      2.157325
  C      -5.659483      6.378265      3.044536
  O      -6.853520      6.115859      3.227625
  N      -4.581446      5.655795      3.534851
  C      -4.856042      4.401372      3.825557
  C      -6.095255      7.762644      1.035058
  C     -12.341197     -3.287094      3.782783
  C     -11.561188     -2.672106      4.929190
  O     -11.573299     -3.207437      6.049104
  C     -10.772465     -1.419848      4.674321
  C     -10.754222     -0.783410      3.417233
  C      -9.990825      0.363770      3.216044
  C      -9.231506      0.870690      4.271726
  F      -8.512313      2.000932      4.031948
  C      -9.218987      0.271696      5.546954
  C      -8.426832      0.780217      6.707838
  O      -8.794184      0.601385      7.830840
  N      -7.239367      1.365463      6.386918
  C      -6.595080      2.088739      7.293742
  C     -10.014589     -0.870034      5.724698
  H      -3.701139      6.411204      0.131803
  H      -1.972232      5.940124     -0.101817
  H      -3.225269      5.488948     -1.321383
  H      -5.575099      5.250553     -0.692139
  H      -7.824039      4.210434     -0.525058
  H      -5.908211     -1.232798      4.202887
  H      -3.964005      2.131513      1.816658
  H      -6.623504     11.053364     -1.414718
  H      -5.522279     10.147376     -2.454529
  H      -7.275607     10.105961     -2.787296
  H      -4.463806     10.438870     -0.386137
  H      -3.032597     10.093131      1.637905
  H      -5.839373      3.958786      3.602502
  H      -6.956087      7.122785      0.878040
  H     -12.850214     -4.200135      4.137222
  H     -11.671897     -3.541081      2.950794
  H     -13.084717     -2.582321      3.392904
  H     -11.334058     -1.184599      2.583476
  H      -9.955983      0.868866      2.255370
  H      -7.015951      2.360584      8.274340
  H     -10.030855     -1.353980      6.710588
86
Coordinates from ORCA-job orca E -6614.052421485398
  N      -4.309708     -0.031765      5.076744
  Mo     -4.862750      1.835412      5.068509
  N      -5.379805      2.487076      6.933763
  C      -4.380817      3.163324      7.728697
  C      -3.107839      2.326991      7.582917
  N      -2.892593      1.855400      6.158991
  C      -2.334979      0.450102      6.184662
  C      -3.473396     -0.575604      6.113091
  C      -1.970897      2.743867      5.373896
  C      -2.696490      3.977098      4.870297
  N      -4.014046      3.539384      4.409561
  H      -3.070156     -1.566586      5.854266
  H      -4.021925     -0.661713      7.064998
  H      -1.717871      0.327373      5.288303
  H      -1.696164      0.314124      7.068720
  H      -2.801746      4.758196      5.638016
  H      -2.129410      4.421863      4.039827
  H      -1.078073      2.998912      5.969942
  H      -1.651442      2.158664      4.503589
  H      -4.669794      3.230902      8.790197
  H      -4.231687      4.185557      7.353539
  H      -3.224745      1.426770      8.197229
  H      -2.210077      2.863212      7.928430
  C      -3.010066      5.633305     -0.231645
  C      -3.226491      4.344355      0.527771
  O      -2.300582      3.780238      1.111181
  C      -4.598605      3.761170      0.546188
  C      -5.683470      4.343255     -0.133776
  C      -6.933323      3.757864     -0.064592
  C      -7.114092      2.594665      0.690176
  F      -8.359670      2.067456      0.743604
  C      -6.070277      1.993264      1.410167
  C      -6.230273      0.735275      2.218148
  O      -6.994932     -0.184804      1.914928
  N      -5.364775      0.708365      3.300049
  C      -5.254901     -0.347843      4.172609
  C      -4.812609      2.596772      1.300262
  C      -6.553374     10.088636     -1.997892
  C      -6.682608      8.870433     -1.116026
  O      -7.513039      7.992539     -1.374490
  C      -5.802243      8.755877      0.090008
  C      -4.703333      9.607331      0.310943
  C      -3.893871      9.428837      1.432718
  C      -4.181609      8.391613      2.329584
  F      -3.379193      8.262850      3.411070
  C      -5.277655      7.530319      2.158713
  C      -5.651084      6.381394      3.063775
  O      -6.836819      6.115822      3.245007
  N      -4.574462      5.661672      3.552117
  C      -4.857168      4.406992      3.835831
  C      -6.079190      7.748384      1.031099
  C     -12.330901     -3.251763      3.768473
  C     -11.550971     -2.657586      4.919727
  O     -11.565025     -3.189306      6.029422
  C     -10.759966     -1.410558      4.670107
  C     -10.734390     -0.768136      3.417869
  C      -9.971370      0.380283      3.221979
  C      -9.216045      0.871963      4.282688
  F      -8.492970      1.992102      4.055253
  C      -9.211925      0.271541      5.548213
  C      -8.426001      0.770390      6.719766
  O      -8.827296      0.561708      7.884853
  N      -7.225177      1.370395      6.397643
  C      -6.588345      2.091224      7.309161
  C     -10.011182     -0.863573      5.714635
  H      -3.703976      6.421113      0.111566
  H      -1.977952      5.962274     -0.088588
  H      -3.205354      5.484890     -1.307852
  H      -5.554774      5.260129     -0.716985
  H      -7.784714      4.200263     -0.575151
  H      -5.918967     -1.211367      4.195712
  H      -3.969705      2.160765      1.830984
  H      -6.655458     11.005519     -1.410140
  H      -5.567741     10.115623     -2.469918
  H      -7.325612     10.055801     -2.778204
  H      -4.469462     10.411315     -0.394958
  H      -3.039972     10.083292      1.629330
  H      -5.843061      3.969837      3.606307
  H      -6.943789      7.101677      0.881425
  H     -12.842069     -4.159527      4.113210
  H     -11.657421     -3.499500      2.932550
  H     -13.072530     -2.534420      3.382575
  H     -11.312063     -1.158679      2.579229
  H      -9.940510      0.904024      2.254594
  H      -7.011851      2.356249      8.290947
  H     -10.037729     -1.336716      6.684209
86
Coordinates from ORCA-job orca E -6614.048536735961
  N      -4.293946     -0.037669      5.079368
  Mo     -4.848441      1.831808      5.064562
  N      -5.380299      2.502174      6.917172
  C      -4.391944      3.187768      7.715443
  C      -3.123315      2.349600      7.584452
  N      -2.896508      1.867834      6.167685
  C      -2.337935      0.456602      6.206971
  C      -3.469772     -0.574802      6.128254
  C      -1.978154      2.758918      5.382316
  C      -2.700623      3.990500      4.858860
  N      -4.008403      3.544158      4.392104
  H      -3.059735     -1.567551      5.876139
  H      -4.026649     -0.661901      7.076353
  H      -1.710312      0.330880      5.316436
  H      -1.710063      0.323881      7.102222
  H      -2.816637      4.780161      5.621247
  H      -2.130036      4.433455      4.027196
  H      -1.097891      3.021791      5.983300
  H      -1.650536      2.164914      4.520249
  H      -4.687275      3.262201      8.774677
  H      -4.240858      4.211652      7.332805
  H      -3.244216      1.449896      8.203816
  H      -2.232983      2.891412      7.930678
  C      -3.030010      5.622072     -0.263232
  C      -3.221822      4.333169      0.486224
  O      -2.276675      3.794854      1.045526
  C      -4.588649      3.736810      0.534470
  C      -5.705523      4.299989     -0.107463
  C      -6.979133      3.711340     -0.005372
  C      -7.107302      2.559627      0.733320
  F      -8.336498      2.025205      0.812540
  C      -6.030011      1.972786      1.419840
  C      -6.178453      0.721169      2.226098
  O      -6.954166     -0.201071      1.912789
  N      -5.319222      0.689611      3.301539
  C      -5.218321     -0.361097      4.173161
  C      -4.776384      2.583762      1.283015
  C      -6.530340     10.112958     -1.943368
  C      -6.710361      8.897447     -1.056498
  O      -7.545839      8.035394     -1.318204
  C      -5.819268      8.766258      0.126962
  C      -4.716619      9.600244      0.349582
  C      -3.888302      9.405347      1.444619
  C      -4.156388      8.370590      2.307980
  F      -3.334772      8.227748      3.362544
  C      -5.257445      7.527756      2.135770
  C      -5.627114      6.380772      3.018808
  O      -6.836324      6.137388      3.234337
  N      -4.550673      5.661477      3.511531
  C      -4.841510      4.407923      3.800382
  C      -6.080638      7.760683      1.036502
  C     -12.335256     -3.252459      3.773990
  C     -11.559793     -2.636141      4.915290
  O     -11.572618     -3.152177      6.026493
  C     -10.772436     -1.395465      4.654917
  C     -10.752881     -0.770461      3.403040
  C      -9.989901      0.365597      3.197386
  C      -9.237081      0.881320      4.236060
  F      -8.521324      1.999985      3.991966
  C      -9.221398      0.286408      5.513921
  C      -8.430968      0.790654      6.688709
  O      -8.835108      0.587301      7.852441
  N      -7.217737      1.383149      6.359102
  C      -6.591880      2.106325      7.274196
  C     -10.015495     -0.851738      5.697852
  H      -3.718306      6.379706      0.114667
  H      -1.998594      5.961395     -0.145687
  H      -3.245722      5.488188     -1.337300
  H      -5.611889      5.210788     -0.677561
  H      -7.873961      4.144855     -0.479707
  H      -5.889815     -1.226803      4.212287
  H      -3.916456      2.159409      1.788793
  H      -6.595335     11.056996     -1.363860
  H      -5.525389     10.096535     -2.432464
  H      -7.304701     10.096356     -2.710081
  H      -4.496957     10.403826     -0.331713
  H      -3.032639     10.045239      1.643567
  H      -5.824467      3.962019      3.562608
  H      -6.951882      7.121656      0.884698
  H     -12.847911     -4.150711      4.122606
  H     -11.658422     -3.510109      2.950096
  H     -13.076340     -2.548556      3.374520
  H     -11.328637     -1.181285      2.581607
  H      -9.951299      0.839512      2.255508
  H      -7.032103      2.377517      8.245159
  H     -10.023402     -1.350880      6.697532
86
Coordinates from ORCA-job orca E -6614.053186377518
  N      -4.307037     -0.033994      5.075377
  Mo     -4.869140      1.833133      5.078703
  N      -5.381621      2.488494      6.944567
  C      -4.381490      3.166778      7.738824
  C      -3.111176      2.331052      7.585502
  N      -2.899555      1.863909      6.158238
  C      -2.333419      0.457846      6.180615
  C      -3.463620     -0.578000      6.106795
  C      -1.987928      2.763747      5.368865
  C      -2.722551      3.994009      4.866001
  N      -4.036772      3.545761      4.407134
  H      -3.051074     -1.564494      5.838654
  H      -4.007205     -0.678152      7.061574
  H      -1.714453      0.341748      5.282834
  H      -1.694106      0.323672      7.065843
  H      -2.832313      4.774957      5.636076
  H      -2.161366      4.445899      4.033012
  H      -1.096179      3.026222      5.962936
  H      -1.667001      2.179215      4.495697
  H      -4.665162      3.230383      8.802911
  H      -4.234156      4.192404      7.365611
  H      -3.228332      1.426477      8.196418
  H      -2.212154      2.866294      7.930379
  C      -3.007047      5.630713     -0.256356
  C      -3.243087      4.344629      0.498244
  O      -2.301611      3.787361      1.068984
  C      -4.608891      3.757091      0.531300
  C      -5.695992      4.329793     -0.135103
  C      -6.963410      3.747436     -0.043248
  C      -7.123813      2.589810      0.708948
  F      -8.369006      2.064223      0.785030
  C      -6.059546      1.992375      1.409142
  C      -6.207085      0.736768      2.216232
  O      -6.961636     -0.183694      1.903837
  N      -5.349049      0.708624      3.298205
  C      -5.241224     -0.353689      4.168328
  C      -4.810234      2.597798      1.285018
  C      -6.494227     10.117257     -1.995052
  C      -6.667712      8.897791     -1.103187
  O      -7.491864      8.027717     -1.372801
  C      -5.796914      8.772688      0.102245
  C      -4.690686      9.613205      0.330411
  C      -3.889158      9.423998      1.449652
  C      -4.183862      8.386983      2.332654
  F      -3.384376      8.248448      3.409481
  C      -5.282668      7.535492      2.150747
  C      -5.658525      6.384393      3.034998
  O      -6.859191      6.134975      3.228828
  N      -4.588805      5.661155      3.532228
  C      -4.876980      4.406866      3.819178
  C      -6.084359      7.765127      1.030608
  C     -12.327954     -3.270584      3.785755
  C     -11.551718     -2.662932      4.935672
  O     -11.564126     -3.181553      6.048416
  C     -10.763967     -1.425762      4.682560
  C     -10.746785     -0.793455      3.425278
  C      -9.987297      0.349982      3.221232
  C      -9.229905      0.852699      4.276665
  F      -8.517334      1.980356      4.032659
  C      -9.216291      0.258493      5.552152
  C      -8.432000      0.770119      6.722454
  O      -8.828135      0.569344      7.873933
  N      -7.226030      1.366854      6.399048
  C      -6.593006      2.089175      7.313077
  C     -10.010179     -0.876681      5.728183
  H      -3.683884      6.423423      0.086502
  H      -1.960387      5.954524     -0.122920
  H      -3.209141      5.474656     -1.317413
  H      -5.583433      5.243730     -0.715403
  H      -7.831710      4.186120     -0.535686
  H      -5.915788     -1.237336      4.199313
  H      -3.951183      2.160130      1.801885
  H      -6.590337     11.052751     -1.418391
  H      -5.491353     10.117846     -2.457496
  H      -7.250006     10.095596     -2.782725
  H      -4.449638     10.417316     -0.365987
  H      -3.036290     10.069297      1.655181
  H      -5.859669      3.965540      3.580165
  H      -6.953031      7.124301      0.872209
  H     -12.837044     -4.174218      4.136528
  H     -11.652779     -3.525539      2.951523
  H     -13.072123     -2.558258      3.390985
  H     -11.327588     -1.190721      2.590562
  H      -9.959389      0.862872      2.251637
  H      -7.023949      2.353706      8.291242
  H     -10.030178     -1.348642      6.706433
86
Coordinates from ORCA-job orca E -6614.049296540697
  N      -4.318241     -0.034910      5.067063
  Mo     -4.897329      1.825384      5.084095
  N      -5.393881      2.474503      6.954875
  C      -4.389094      3.146545      7.742892
  C      -3.113188      2.316998      7.575091
  N      -2.913609      1.860677      6.146181
  C      -2.334685      0.466610      6.156848
  C      -3.459107     -0.575582      6.085852
  C      -2.016343      2.765931      5.357280
  C      -2.766673      3.988999      4.866014
  N      -4.082239      3.536643      4.411209
  H      -3.044774     -1.555001      5.811574
  H      -3.993596     -0.679358      7.042556
  H      -1.723376      0.360772      5.257118
  H      -1.686987      0.335943      7.034940
  H      -2.875579      4.763143      5.636867
  H      -2.214149      4.445871      4.034662
  H      -1.122582      3.032369      5.946585
  H      -1.694964      2.192869      4.484595
  H      -4.664921      3.203166      8.806803
  H      -4.250064      4.171234      7.375785
  H      -3.218310      1.411680      8.182118
  H      -2.214416      2.853549      7.914627
  C      -3.033086      5.633516     -0.214378
  C      -3.207596      4.335058      0.544607
  O      -2.291101      3.780066      1.129524
  C      -4.607173      3.748434      0.557123
  C      -5.703744      4.332629     -0.127950
  C      -6.949203      3.739843     -0.071911
  C      -7.137974      2.571687      0.681391
  F      -8.352914      2.030294      0.715474
  C      -6.104426      1.974647      1.411910
  C      -6.263866      0.718667      2.216405
  O      -7.026062     -0.198649      1.915230
  N      -5.389916      0.699158      3.298566
  C      -5.261405     -0.350945      4.162938
  C      -4.834827      2.579950      1.311607
  C      -6.485786     10.155494     -1.991340
  C      -6.639736      8.937991     -1.127429
  O      -7.490340      8.090420     -1.393025
  C      -5.760072      8.789663      0.073595
  C      -4.643458      9.612801      0.302949
  C      -3.844553      9.407819      1.424157
  C      -4.164659      8.371782      2.316948
  F      -3.375289      8.218532      3.401804
  C      -5.280820      7.537070      2.138910
  C      -5.687675      6.391862      3.042344
  O      -6.876457      6.144348      3.197307
  N      -4.631382      5.650753      3.544949
  C      -4.920282      4.397434      3.825514
  C      -6.067414      7.781226      1.008558
  C     -12.303596     -3.294539      3.814976
  C     -11.534064     -2.674082      4.957560
  O     -11.553736     -3.182303      6.072151
  C     -10.743979     -1.416801      4.684192
  C     -10.705626     -0.791730      3.422252
  C      -9.937304      0.353652      3.217966
  C      -9.192933      0.863673      4.276897
  F      -8.456377      1.967345      4.051718
  C      -9.204529      0.287040      5.545114
  C      -8.425493      0.792121      6.721509
  O      -8.820828      0.610388      7.875768
  N      -7.234356      1.372399      6.414473
  C      -6.598167      2.080304      7.333601
  C     -10.005575     -0.851373      5.725527
  H      -3.747711      6.390091      0.151937
  H      -2.017632      5.974440     -0.073488
  H      -3.229458      5.510405     -1.312872
  H      -5.569542      5.252721     -0.710032
  H      -7.780768      4.173251     -0.593721
  H      -5.892370     -1.209509      4.176724
  H      -3.994995      2.144751      1.851430
  H      -6.560537     11.065703     -1.393065
  H      -5.503586     10.163577     -2.465989
  H      -7.268067     10.145567     -2.766208
  H      -4.389765     10.415937     -0.395746
  H      -2.978001     10.039995      1.627550
  H      -5.896495      3.961089      3.583744
  H      -6.947862      7.158955      0.852391
  H     -12.819935     -4.191167      4.169879
  H     -11.625108     -3.559793      2.997569
  H     -13.038469     -2.588050      3.408157
  H     -11.271946     -1.203142      2.590396
  H      -9.886207      0.848505      2.253630
  H      -7.020739      2.340282      8.316371
  H     -10.037317     -1.323445      6.712573
86
Coordinates from ORCA-job orca E -6614.053771431962
  N      -4.322743     -0.031725      5.075665
  Mo     -4.889738      1.832930      5.089036
  N      -5.385811      2.492856      6.958677
  C      -4.379356      3.162691      7.747926
  C      -3.111252      2.323253      7.581278
  N      -2.909928      1.861603      6.152068
  C      -2.339258      0.459603      6.165888
  C      -3.468377     -0.578032      6.095326
  C      -2.006095      2.763509      5.360847
  C      -2.747589      3.991350      4.865927
  N      -4.063674      3.542991      4.410281
  H      -3.056186     -1.561292      5.818434
  H      -4.003639     -0.683834      7.053461
  H      -1.724775      0.348843      5.265535
  H      -1.695297      0.324288      7.046708
  H      -2.855420      4.768575      5.637989
  H      -2.191233      4.446610      4.033538
  H      -1.113047      3.027501      5.950672
  H      -1.686942      2.182541      4.487094
  H      -4.655883      3.222600      8.813354
  H      -4.232241      4.188291      7.378480
  H      -3.226902      1.417403      8.188444
  H      -2.208622      2.853748      7.922310
  C      -2.999493      5.624250     -0.237948
  C      -3.229926      4.337224      0.520495
  O      -2.299502      3.776689      1.105909
  C      -4.608476      3.752745      0.539992
  C      -5.701614      4.330796     -0.137532
  C      -6.953910      3.744719     -0.065310
  C      -7.122908      2.584150      0.688232
  F      -8.372360      2.058885      0.751441
  C      -6.074596      1.987239      1.406365
  C      -6.237346      0.735255      2.217919
  O      -6.999863     -0.185358      1.908508
  N      -5.379119      0.712756      3.302953
  C      -5.262941     -0.347270      4.167718
  C      -4.821719      2.592003      1.295813
  C      -6.507478     10.136579     -1.989361
  C      -6.661318      8.918272     -1.113643
  O      -7.502098      8.060602     -1.377700
  C      -5.781042      8.781726      0.087886
  C      -4.676468      9.614602      0.318883
  C      -3.864696      9.416291      1.434447
  C      -4.159251      8.378854      2.317245
  F      -3.355628      8.232211      3.394955
  C      -5.268721      7.536962      2.140331
  C      -5.663947      6.392082      3.040783
  O      -6.859533      6.151431      3.225633
  N      -4.601237      5.658622      3.536392
  C      -4.896492      4.406229      3.817726
  C      -6.068611      7.773739      1.016667
  C     -12.315456     -3.273780      3.788047
  C     -11.546104     -2.669873      4.945061
  O     -11.573762     -3.180079      6.061957
  C     -10.750572     -1.429356      4.685835
  C     -10.711781     -0.810230      3.425815
  C      -9.943697      0.330948      3.221753
  C      -9.200548      0.845925      4.278430
  F      -8.475150      1.968651      4.037548
  C      -9.207330      0.261826      5.557785
  C      -8.435634      0.781203      6.732120
  O      -8.845075      0.591901      7.884679
  N      -7.227845      1.377728      6.413268
  C      -6.595058      2.099772      7.329887
  C     -10.008504     -0.872409      5.734988
  H      -3.689544      6.411068      0.102469
  H      -1.963648      5.950923     -0.092905
  H      -3.189420      5.475903     -1.311659
  H      -5.582811      5.246023     -0.718837
  H      -7.823563      4.187431     -0.569395
  H      -5.918943     -1.221493      4.186340
  H      -3.988174      2.161723      1.830375
  H      -6.586957     11.057264     -1.396382
  H      -5.519063     10.143733     -2.467070
  H      -7.284882     10.120358     -2.765788
  H      -4.438927     10.419500     -0.374817
  H      -3.002897     10.054904      1.636977
  H      -5.880179      3.969945      3.572748
  H      -6.943449      7.142029      0.861860
  H     -12.833522     -4.171891      4.140765
  H     -11.638405     -3.539992      2.957338
  H     -13.046532     -2.554832      3.383530
  H     -11.280209     -1.219308      2.591037
  H      -9.894142      0.821627      2.258539
  H      -7.024578      2.361451      8.309475
  H     -10.041727     -1.341342      6.720835
86
Coordinates from ORCA-job orca E -6614.049089433822
  N      -4.287141     -0.036391      5.068847
  Mo     -4.874128      1.826368      5.082076
  N      -5.381153      2.472167      6.948467
  C      -4.384722      3.152097      7.746142
  C      -3.110981      2.326194      7.581824
  N      -2.901105      1.872431      6.149043
  C      -2.313982      0.472246      6.160627
  C      -3.428428     -0.578621      6.087295
  C      -2.006223      2.792964      5.362102
  C      -2.760431      4.016000      4.868858
  N      -4.067356      3.550598      4.408380
  H      -3.006557     -1.559449      5.808807
  H      -3.962825     -0.690470      7.046600
  H      -1.695848      0.368496      5.259748
  H      -1.670265      0.343327      7.043803
  H      -2.880951      4.791286      5.645291
  H      -2.208633      4.484102      4.036754
  H      -1.119237      3.067109      5.956058
  H      -1.675658      2.217909      4.484667
  H      -4.664018      3.203878      8.812106
  H      -4.247260      4.184063      7.381323
  H      -3.220218      1.414096      8.186928
  H      -2.216095      2.865278      7.929037
  C      -3.104602      5.668114     -0.243395
  C      -3.285955      4.366413      0.499113
  O      -2.346302      3.824117      1.062742
  C      -4.624234      3.757409      0.529099
  C      -5.712793      4.310454     -0.134586
  C      -6.990260      3.715573     -0.035760
  C      -7.137944      2.563966      0.715984
  F      -8.345541      2.016433      0.782583
  C      -6.062934      1.983569      1.412422
  C      -6.192297      0.726654      2.215877
  O      -6.935243     -0.204235      1.897225
  N      -5.335205      0.705205      3.295704
  C      -5.214240     -0.362017      4.158926
  C      -4.807558      2.601314      1.281108
  C      -6.369293     10.140096     -2.011886
  C      -6.607203      8.917170     -1.111423
  O      -7.422052      8.051399     -1.400599
  C      -5.772724      8.781562      0.108744
  C      -4.658557      9.612089      0.353017
  C      -3.880319      9.412776      1.479771
  C      -4.199297      8.377196      2.350560
  F      -3.414742      8.228997      3.430568
  C      -5.301398      7.534934      2.150202
  C      -5.691372      6.384943      3.020188
  O      -6.902591      6.140873      3.204213
  N      -4.626543      5.660492      3.525140
  C      -4.907863      4.405132      3.806789
  C      -6.086453      7.774164      1.025936
  C     -12.330757     -3.305932      3.852506
  C     -11.557461     -2.651373      4.963411
  O     -11.554993     -3.175485      6.081979
  C     -10.773633     -1.415823      4.689598
  C     -10.769482     -0.786378      3.428514
  C     -10.010212      0.347464      3.208707
  C      -9.239476      0.841662      4.254238
  F      -8.526133      1.951749      3.998635
  C      -9.213895      0.255640      5.529658
  C      -8.418285      0.761970      6.691800
  O      -8.817245      0.567620      7.853333
  N      -7.217483      1.352744      6.382111
  C      -6.591406      2.063997      7.307738
  C     -10.010890     -0.865274      5.717684
  H      -3.800052      6.437495      0.123403
  H      -2.073068      6.010982     -0.110538
  H      -3.312395      5.528721     -1.317942
  H      -5.600705      5.220931     -0.718436
  H      -7.850200      4.134526     -0.530483
  H      -5.879074     -1.267221      4.184592
  H      -3.923424      2.172875      1.793224
  H      -6.466936     11.095580     -1.451726
  H      -5.342318     10.109490     -2.445957
  H      -7.090235     10.132651     -2.817772
  H      -4.389071     10.415055     -0.340072
  H      -3.018533     10.047920      1.695052
  H      -5.883377      3.960398      3.550321
  H      -6.956496      7.140918      0.851626
  H     -12.840458     -4.209599      4.213887
  H     -11.637932     -3.562241      3.056460
  H     -13.089173     -2.629209      3.440819
  H     -11.361726     -1.178422      2.602404
  H      -9.995894      0.869130      2.226168
  H      -7.027764      2.320149      8.284233
  H     -10.023484     -1.327337      6.694123
86
Coordinates from ORCA-job orca E -6614.054089513815
  N      -4.318998     -0.033990      5.072224
  Mo     -4.899645      1.829514      5.096630
  N      -5.388963      2.487853      6.968717
  C      -4.379502      3.158054      7.757303
  C      -3.112021      2.321689      7.581170
  N      -2.915955      1.867933      6.146987
  C      -2.333798      0.468787      6.152937
  C      -3.452997     -0.578796      6.083446
  C      -2.022284      2.782219      5.354110
  C      -2.774967      4.005792      4.866236
  N      -4.088006      3.546996      4.412326
  H      -3.032996     -1.556741      5.797420
  H      -3.980110     -0.696221      7.045425
  H      -1.721718      0.366342      5.249041
  H      -1.684833      0.336164      7.031793
  H      -2.886481      4.780083      5.642662
  H      -2.225799      4.470276      4.032185
  H      -1.128295      3.052174      5.941964
  H      -1.701970      2.206942      4.475456
  H      -4.649937      3.212098      8.825451
  H      -4.235447      4.186832      7.391937
  H      -3.224752      1.411267      8.184680
  H      -2.208236      2.852132      7.921912
  C      -3.015581      5.622437     -0.252645
  C      -3.233773      4.337249      0.506353
  O      -2.295913      3.784736      1.082100
  C      -4.608668      3.751668      0.538479
  C      -5.698749      4.324764     -0.130802
  C      -6.965043      3.741972     -0.043111
  C      -7.131641      2.586333      0.711143
  F      -8.372313      2.059523      0.780982
  C      -6.071185      1.989562      1.416376
  C      -6.221175      0.733638      2.223154
  O      -6.974882     -0.189272      1.904602
  N      -5.365917      0.707018      3.305710
  C      -5.243950     -0.353768      4.162870
  C      -4.814039      2.593549      1.293692
  C      -6.461324     10.158645     -1.988983
  C      -6.643574      8.937202     -1.113314
  O      -7.485179      8.083166     -1.387299
  C      -5.773592      8.791084      0.090438
  C      -4.652506      9.613359      0.324699
  C      -3.857871      9.406483      1.445396
  C      -4.174865      8.370524      2.323684
  F      -3.381925      8.215143      3.402375
  C      -5.284584      7.536578      2.133507
  C      -5.679848      6.388583      3.013464
  O      -6.881196      6.153040      3.193407
  N      -4.625043      5.656486      3.523427
  C      -4.921411      4.403596      3.808271
  C      -6.078110      7.783007      1.011536
  C     -12.316721     -3.288128      3.801340
  C     -11.547178     -2.678410      4.957403
  O     -11.571218     -3.183013      6.073239
  C     -10.753762     -1.441636      4.698375
  C     -10.722722     -0.821587      3.435463
  C      -9.958731      0.323291      3.226707
  C      -9.212160      0.840096      4.281670
  F      -8.490178      1.957567      4.039758
  C      -9.213912      0.263449      5.558751
  C      -8.440124      0.785977      6.732499
  O      -8.846416      0.598580      7.882858
  N      -7.231669      1.378281      6.414805
  C      -6.600299      2.093480      7.336079
  C     -10.010593     -0.877802      5.742844
  H      -3.701189      6.405705      0.095197
  H      -1.976786      5.949264     -0.119021
  H      -3.216446      5.472681     -1.322759
  H      -5.579362      5.235994     -0.714624
  H      -7.821587      4.175635     -0.543879
  H      -5.891531     -1.239082      4.181837
  H      -3.947561      2.152995      1.811244
  H      -6.544995     11.082831     -1.402569
  H      -5.462284     10.155391     -2.451322
  H      -7.222018     10.152310     -2.774077
  H      -4.395474     10.417363     -0.366955
  H      -2.994118     10.036849      1.655330
  H      -5.900571      3.963535      3.554700
  H      -6.955262      7.156750      0.847267
  H     -12.834373     -4.184460      4.154348
  H     -11.639602     -3.556551      2.969775
  H     -13.047537     -2.571234      3.395252
  H     -11.294969     -1.230790      2.600865
  H      -9.916062      0.819039      2.257843
  H      -7.033197      2.353038      8.314757
  H     -10.040219     -1.345266      6.729816
86
Coordinates from ORCA-job orca E -6614.049786190976
  N      -4.328092     -0.034573      5.076655
  Mo     -4.906865      1.825079      5.098204
  N      -5.386114      2.474030      6.970589
  C      -4.379726      3.135834      7.758141
  C      -3.110105      2.300471      7.574453
  N      -2.916854      1.856280      6.143362
  C      -2.331296      0.463482      6.141758
  C      -3.452675     -0.581494      6.076604
  C      -2.029839      2.770263      5.359143
  C      -2.790842      3.990862      4.880426
  N      -4.102493      3.535589      4.421884
  H      -3.038278     -1.557827      5.786141
  H      -3.971949     -0.696919      7.040275
  H      -1.723980      0.364930      5.238278
  H      -1.679096      0.329096      7.014525
  H      -2.906734      4.754465      5.658010
  H      -2.244382      4.461284      4.056301
  H      -1.140127      3.038471      5.946593
  H      -1.705575      2.204000      4.485150
  H      -4.649725      3.182324      8.822026
  H      -4.240444      4.163224      7.400686
  H      -3.219867      1.389551      8.169233
  H      -2.209271      2.825484      7.916191
  C      -3.014303      5.641290     -0.210671
  C      -3.260746      4.352250      0.546345
  O      -2.345396      3.793269      1.145505
  C      -4.637429      3.757050      0.538499
  C      -5.723484      4.331461     -0.164303
  C      -6.961628      3.736939     -0.110183
  C      -7.133638      2.571034      0.647959
  F      -8.383816      2.039686      0.696169
  C      -6.100984      1.979459      1.389860
  C      -6.269250      0.726234      2.205559
  O      -7.025675     -0.198227      1.898905
  N      -5.404834      0.714265      3.298281
  C      -5.279730     -0.351771      4.166953
  C      -4.863922      2.593784      1.301964
  C      -6.440449     10.163417     -2.020784
  C      -6.620759      8.945904     -1.139120
  O      -7.458386      8.096255     -1.419299
  C      -5.751903      8.800240      0.077714
  C      -4.653231      9.625025      0.330350
  C      -3.852953      9.416498      1.458773
  C      -4.156243      8.376940      2.335884
  F      -3.367275      8.221486      3.429080
  C      -5.268210      7.542527      2.142441
  C      -5.687982      6.398335      3.045087
  O      -6.888726      6.167251      3.207381
  N      -4.635764      5.650406      3.548132
  C      -4.931112      4.399009      3.821036
  C      -6.052631      7.790115      1.003670
  C     -12.281468     -3.311223      3.866419
  C     -11.526869     -2.646277      4.981076
  O     -11.541897     -3.152749      6.108472
  C     -10.739569     -1.403211      4.688636
  C     -10.703707     -0.798164      3.419739
  C      -9.934664      0.325217      3.199563
  C      -9.187974      0.839233      4.249903
  F      -8.463994      1.956694      3.989742
  C      -9.190351      0.264031      5.539881
  C      -8.417187      0.781411      6.710344
  O      -8.829540      0.605743      7.869353
  N      -7.217038      1.364877      6.410103
  C      -6.591113      2.078155      7.339075
  C      -9.994674     -0.846897      5.728625
  H      -3.711591      6.435160      0.106201
  H      -1.983876      5.972656     -0.044339
  H      -3.180873      5.483395     -1.283445
  H      -5.605029      5.249602     -0.748772
  H      -7.840008      4.181555     -0.627992
  H      -5.926541     -1.233437      4.180211
  H      -4.073263      2.183847      1.864510
  H      -6.517461     11.092831     -1.426679
  H      -5.444470     10.154253     -2.489516
  H      -7.211330     10.153177     -2.812117
  H      -4.412237     10.431307     -0.354344
  H      -2.996490     10.048939      1.677191
  H      -5.906798      3.969476      3.560345
  H      -6.932245      7.167611      0.837708
  H     -12.796392     -4.205352      4.235963
  H     -11.577411     -3.580795      3.087192
  H     -13.033959     -2.636913      3.430507
  H     -11.272559     -1.211967      2.596153
  H      -9.885891      0.800184      2.232242
  H      -7.024011      2.332864      8.317651
  H     -10.025125     -1.303428      6.720924
86
Coordinates from ORCA-job orca E -6614.054016328545
  N      -4.332854     -0.031183      5.076858
  Mo     -4.911192      1.831854      5.097948
  N      -5.384706      2.492308      6.977282
  C      -4.370921      3.158369      7.762295
  C      -3.105321      2.318556      7.574515
  N      -2.917262      1.868215      6.136762
  C      -2.333549      0.470145      6.135930
  C      -3.455093     -0.578745      6.074395
  C      -2.028134      2.786746      5.341327
  C      -2.786489      4.010836      4.862116
  N      -4.101799      3.550535      4.410413
  H      -3.039016     -1.555607      5.779322
  H      -3.972024     -0.699160      7.041806
  H      -1.726663      0.369816      5.227620
  H      -1.679491      0.336734      7.010219
  H      -2.897623      4.780770      5.643687
  H      -2.241020      4.481932      4.028938
  H      -1.132715      3.059211      5.925890
  H      -1.708994      2.213094      4.458802
  H      -4.635946      3.209162      8.832931
  H      -4.227395      4.188513      7.398998
  H      -3.218928      1.406414      8.174871
  H      -2.197754      2.845510      7.913019
  C      -3.050064      5.646462     -0.221892
  C      -3.256007      4.349640      0.531557
  O      -2.329826      3.796336      1.120757
  C      -4.622895      3.751455      0.540956
  C      -5.718994      4.318409     -0.139827
  C      -6.975804      3.723674     -0.069932
  C      -7.137968      2.564746      0.682735
  F      -8.365662      2.024736      0.735731
  C      -6.092250      1.979726      1.406142
  C      -6.249840      0.728866      2.216790
  O      -6.998755     -0.198423      1.899401
  N      -5.398247      0.714356      3.306067
  C      -5.273920     -0.350951      4.164728
  C      -4.834874      2.592257      1.297984
  C      -6.415646     10.162980     -2.005832
  C      -6.606479      8.942955     -1.128250
  O      -7.446590      8.088986     -1.405719
  C      -5.748807      8.797263      0.083330
  C      -4.639130      9.620984      0.327127
  C      -3.844302      9.413232      1.448943
  C      -4.160092      8.377002      2.325046
  F      -3.369935      8.222530      3.408152
  C      -5.278052      7.543875      2.136522
  C      -5.693090      6.400938      3.031023
  O      -6.894705      6.169197      3.210613
  N      -4.637044      5.662113      3.530842
  C      -4.932751      4.409522      3.807168
  C      -6.061598      7.789867      1.007170
  C     -12.313721     -3.300300      3.813247
  C     -11.550457     -2.681341      4.968352
  O     -11.585071     -3.180150      6.091005
  C     -10.747070     -1.446213      4.701833
  C     -10.700617     -0.842684      3.438002
  C      -9.927736      0.295981      3.225821
  C      -9.185403      0.818557      4.282719
  F      -8.456252      1.943925      4.031489
  C      -9.197654      0.246153      5.568651
  C      -8.430868      0.776859      6.742518
  O      -8.846252      0.597967      7.895217
  N      -7.223886      1.375054      6.427909
  C      -6.592380      2.096254      7.349263
  C     -10.006409     -0.879541      5.749341
  H      -3.754322      6.417750      0.127605
  H      -2.023282      5.985491     -0.070863
  H      -3.236426      5.508498     -1.308605
  H      -5.604752      5.232878     -0.720612
  H      -7.848722      4.157457     -0.576819
  H      -5.917669     -1.237338      4.172829
  H      -3.999340      2.170785      1.838128
  H      -6.495187     11.091251     -1.419051
  H      -5.416982     10.153861     -2.466557
  H      -7.174035     10.157134     -2.793985
  H      -4.381967     10.425029     -0.362709
  H      -2.975902     10.042993      1.659076
  H      -5.915191      3.973900      3.548216
  H      -6.942682      7.165771      0.843134
  H     -12.837962     -4.195222      4.172817
  H     -11.631250     -3.579324      2.987929
  H     -13.038449     -2.582428      3.398253
  H     -11.269055     -1.257618      2.604166
  H      -9.875220      0.784200      2.252135
  H      -7.022498      2.351904      8.329880
  H     -10.049510     -1.328407      6.732735
86
Coordinates from ORCA-job orca E -6614.049904721414
  N      -4.309149     -0.030691      5.064415
  Mo     -4.904460      1.826787      5.100143
  N      -5.389660      2.476636      6.968971
  C      -4.383969      3.140700      7.761512
  C      -3.116984      2.308825      7.577800
  N      -2.921284      1.870918      6.143210
  C      -2.324555      0.477625      6.136469
  C      -3.431153     -0.577405      6.064058
  C      -2.041983      2.799474      5.359912
  C      -2.809557      4.017260      4.882271
  N      -4.113356      3.549077      4.420661
  H      -3.003876     -1.548682      5.766970
  H      -3.948956     -0.708268      7.027462
  H      -1.714874      0.387894      5.231778
  H      -1.671547      0.344179      7.011401
  H      -2.933331      4.781271      5.664066
  H      -2.266613      4.496885      4.055747
  H      -1.154204      3.074049      5.949328
  H      -1.713663      2.236632      4.480983
  H      -4.652710      3.183467      8.827534
  H      -4.244363      4.172700      7.407202
  H      -3.226036      1.391650      8.171375
  H      -2.217389      2.836558      7.922828
  C      -3.011670      5.617206     -0.258276
  C      -3.258630      4.349399      0.508904
  O      -2.311211      3.803621      1.087594
  C      -4.624751      3.760721      0.540707
  C      -5.700874      4.327183     -0.135813
  C      -6.963535      3.742554     -0.049234
  C      -7.136231      2.592683      0.710628
  F      -8.391827      2.071152      0.786627
  C      -6.063785      1.995928      1.414450
  C      -6.207032      0.737311      2.222678
  O      -6.956045     -0.190993      1.901732
  N      -5.358354      0.711239      3.303829
  C      -5.224816     -0.352253      4.155305
  C      -4.812939      2.603783      1.293285
  C      -6.429467     10.156897     -1.993911
  C      -6.616768      8.935417     -1.128235
  O      -7.457967      8.088953     -1.413033
  C      -5.765248      8.784539      0.087882
  C      -4.646337      9.604639      0.338597
  C      -3.868613      9.393873      1.469864
  C      -4.201091      8.358494      2.342823
  F      -3.422002      8.198200      3.430003
  C      -5.303540      7.528917      2.134693
  C      -5.703587      6.384150      3.006573
  O      -6.904344      6.145765      3.167482
  N      -4.652411      5.654949      3.526422
  C      -4.945160      4.402301      3.805949
  C      -6.080794      7.776398      1.002488
  C     -12.313617     -3.280901      3.842539
  C     -11.529741     -2.676361      4.980905
  O     -11.532944     -3.190351      6.092614
  C     -10.750851     -1.433453      4.707636
  C     -10.741045     -0.794145      3.439103
  C      -9.981754      0.345162      3.225706
  C      -9.225520      0.849484      4.270312
  F      -8.505780      1.935939      4.036126
  C      -9.212250      0.273234      5.537485
  C      -8.428689      0.783171      6.703031
  O      -8.833131      0.594540      7.852447
  N      -7.224613      1.378519      6.390675
  C      -6.600199      2.076509      7.326575
  C      -9.999562     -0.876635      5.737600
  H      -3.685076      6.420215      0.058829
  H      -1.964634      5.939922     -0.120276
  H      -3.200334      5.436508     -1.304661
  H      -5.576688      5.234710     -0.725709
  H      -7.797766      4.164522     -0.555289
  H      -5.864437     -1.251683      4.170041
  H      -3.917848      2.155483      1.809290
  H      -6.514155     11.074879     -1.400979
  H      -5.424885     10.155822     -2.451265
  H      -7.187360     10.153722     -2.783952
  H      -4.375920     10.409515     -0.351110
  H      -3.003770     10.019374      1.690579
  H      -5.914903      3.963104      3.534625
  H      -6.950965      7.152984      0.823418
  H     -12.825443     -4.168250      4.198237
  H     -11.643812     -3.542782      3.020086
  H     -13.055253     -2.574742      3.438764
  H     -11.320981     -1.195201      2.611043
  H      -9.948282      0.840972      2.261791
  H      -7.039738      2.322766      8.304783
  H     -10.007743     -1.371275      6.739232
86
Coordinates from ORCA-job orca E -6614.054560191289
  N      -4.330790     -0.032374      5.069983
  Mo     -4.926826      1.826302      5.115147
  N      -5.392368      2.481755      6.993425
  C      -4.375367      3.142590      7.777138
  C      -3.110449      2.307181      7.578023
  N      -2.929239      1.870060      6.138180
  C      -2.332967      0.477980      6.124772
  C      -3.442057     -0.579605      6.059653
  C      -2.053531      2.798461      5.344792
  C      -2.823883      4.016158      4.874207
  N      -4.134808      3.548116      4.422469
  H      -3.016073     -1.548631      5.754690
  H      -3.951078     -0.715230      7.028295
  H      -1.730240      0.390195      5.214257
  H      -1.672412      0.344463      6.994759
  H      -2.938721      4.780830      5.658158
  H      -2.286194      4.494993      4.042029
  H      -1.157090      3.073173      5.926633
  H      -1.735089      2.234879      4.460276
  H      -4.633089      3.184866      8.847827
  H      -4.235336      4.174057      7.422075
  H      -3.218380      1.390214      8.171219
  H      -2.202820      2.831218      7.915920
  C      -3.009007      5.610090     -0.255328
  C      -3.231199      4.334111      0.514830
  O      -2.298967      3.784283      1.098236
  C      -4.616208      3.754500      0.544868
  C      -5.704135      4.332648     -0.129671
  C      -6.970198      3.754292     -0.046103
  C      -7.141711      2.597755      0.709241
  F      -8.386569      2.077100      0.777562
  C      -6.085037      1.995602      1.419095
  C      -6.238754      0.737734      2.225768
  O      -6.990408     -0.185741      1.903187
  N      -5.385755      0.711146      3.312034
  C      -5.249814     -0.352740      4.158554
  C      -4.831150      2.597599      1.303240
  C      -6.420049     10.184250     -2.002473
  C      -6.616029      8.963125     -1.133112
  O      -7.465950      8.121254     -1.415868
  C      -5.752640      8.803472      0.077078
  C      -4.628203      9.613696      0.324769
  C      -3.840412      9.394921      1.451039
  C      -4.170056      8.360131      2.323330
  F      -3.386083      8.193928      3.409283
  C      -5.285813      7.538941      2.121794
  C      -5.702075      6.396146      3.002510
  O      -6.908646      6.174517      3.171717
  N      -4.659213      5.653465      3.523567
  C      -4.963767      4.401649      3.807049
  C      -6.069328      7.796025      0.992509
  C     -12.295409     -3.315182      3.828926
  C     -11.539593     -2.673663      4.971681
  O     -11.565805     -3.175393      6.092475
  C     -10.745713     -1.441354      4.706812
  C     -10.708791     -0.834270      3.441663
  C      -9.943568      0.304317      3.228126
  C      -9.200692      0.825515      4.283386
  F      -8.484082      1.952852      4.030028
  C      -9.204734      0.254506      5.566503
  C      -8.437196      0.783623      6.739785
  O      -8.848112      0.599566      7.890743
  N      -7.229628      1.377228      6.428713
  C      -6.602198      2.085476      7.359519
  C     -10.004907     -0.875130      5.751156
  H      -3.697742      6.395390      0.080401
  H      -1.972851      5.935406     -0.118941
  H      -3.202667      5.451801     -1.326500
  H      -5.578569      5.243794     -0.716000
  H      -7.829516      4.194016     -0.549389
  H      -5.881659     -1.245860      4.169483
  H      -3.978816      2.157501      1.830316
  H      -6.492613     11.107475     -1.409153
  H      -5.418921     10.171670     -2.465197
  H      -7.183223     10.188071     -2.789856
  H      -4.363889     10.417762     -0.360302
  H      -2.973956     10.014899      1.670411
  H      -5.938461      3.964464      3.538712
  H      -6.951187      7.180881      0.819876
  H     -12.814356     -4.216249      4.187639
  H     -11.600110     -3.586371      3.021294
  H     -13.032607     -2.617887      3.405427
  H     -11.279047     -1.246438      2.606935
  H      -9.898119      0.795568      2.252740
  H      -7.038042      2.335376      8.339128
  H     -10.039632     -1.329066      6.737167
86
Coordinates from ORCA-job orca E -6614.050350365776
  N      -4.337780     -0.029402      5.078873
  Mo     -4.931391      1.832718      5.109780
  N      -5.381587      2.481087      7.001294
  C      -4.361966      3.140142      7.784116
  C      -3.095421      2.304231      7.571594
  N      -2.921092      1.872085      6.124195
  C      -2.322920      0.480557      6.105585
  C      -3.437999     -0.579391      6.053392
  C      -2.046459      2.808034      5.328453
  C      -2.823585      4.029034      4.871118
  N      -4.138898      3.558255      4.422464
  H      -3.019377     -1.549999      5.740097
  H      -3.936846     -0.713546      7.029235
  H      -1.725306      0.391514      5.188390
  H      -1.657386      0.348568      6.969889
  H      -2.937636      4.787229      5.664155
  H      -2.289840      4.518401      4.040328
  H      -1.147852      3.085134      5.907218
  H      -1.728247      2.245955      4.434929
  H      -4.615853      3.176978      8.858866
  H      -4.225345      4.174982      7.431496
  H      -3.204780      1.384829      8.160603
  H      -2.183552      2.825575      7.909609
  C      -3.111834      5.680912     -0.193653
  C      -3.326022      4.372864      0.553989
  O      -2.411915      3.819540      1.159696
  C      -4.660915      3.753965      0.534381
  C      -5.748423      4.304121     -0.166399
  C      -6.991407      3.692168     -0.111234
  C      -7.152535      2.533456      0.647465
  F      -8.372221      1.977951      0.690780
  C      -6.117856      1.966271      1.387524
  C      -6.270556      0.719388      2.201441
  O      -6.999023     -0.219931      1.878810
  N      -5.421779      0.722566      3.300356
  C      -5.283552     -0.356027      4.158821
  C      -4.867040      2.593315      1.293552
  C      -6.314361     10.176009     -2.041921
  C      -6.535592      8.950101     -1.158053
  O      -7.362175      8.085385     -1.452074
  C      -5.712057      8.807706      0.074746
  C      -4.599846      9.631856      0.333217
  C      -3.834249      9.424909      1.472773
  C      -4.176853      8.388704      2.350345
  F      -3.410074      8.235882      3.449508
  C      -5.298518      7.552288      2.146209
  C      -5.731910      6.406523      3.036901
  O      -6.932139      6.171799      3.200984
  N      -4.682681      5.666345      3.543010
  C      -4.972731      4.412599      3.814725
  C      -6.057164      7.799704      1.001308
  C     -12.318041     -3.288883      3.849861
  C     -11.530875     -2.709147      5.008328
  O     -11.562141     -3.193392      6.134191
  C     -10.727614     -1.463512      4.714982
  C     -10.678819     -0.857400      3.439592
  C      -9.899456      0.278097      3.218643
  C      -9.158717      0.807329      4.270480
  F      -8.408399      1.903908      4.026492
  C      -9.179571      0.244244      5.559562
  C      -8.415469      0.770476      6.740297
  O      -8.838070      0.598478      7.899923
  N      -7.213971      1.364210      6.444476
  C      -6.585376      2.082823      7.374168
  C      -9.989251     -0.889116      5.755105
  H      -3.829347      6.458299      0.137850
  H      -2.085889      6.031660     -0.016821
  H      -3.276679      5.535336     -1.287204
  H      -5.642152      5.219912     -0.748539
  H      -7.867925      4.115801     -0.631906
  H      -5.926888     -1.267485      4.158418
  H      -4.053523      2.193514      1.850514
  H      -6.421890     11.109986     -1.468690
  H      -5.305436     10.165554     -2.463005
  H      -7.033234     10.171986     -2.856372
  H      -4.317816     10.435012     -0.358054
  H      -2.966301     10.055812      1.694330
  H      -5.953540      3.978821      3.544988
  H      -6.940933      7.174421      0.824855
  H     -12.845774     -4.154416      4.222997
  H     -11.665023     -3.586581      3.008477
  H     -13.029072     -2.546280      3.436342
  H     -11.241182     -1.285256      2.618793
  H      -9.831723      0.739278      2.258172
  H      -7.015685      2.331181      8.355918
  H     -10.030066     -1.352168      6.756297
86
Coordinates from ORCA-job orca E -6614.054917393682
  N      -4.337168     -0.032645      5.076449
  Mo     -4.927595      1.828581      5.106582
  N      -5.386183      2.489632      6.987858
  C      -4.369497      3.146002      7.772784
  C      -3.107966      2.304835      7.568900
  N      -2.927030      1.870263      6.127759
  C      -2.329198      0.478661      6.112211
  C      -3.440135     -0.580137      6.055273
  C      -2.053094      2.803381      5.338149
  C      -2.827022      4.022116      4.873039
  N      -4.136191      3.552419      4.418396
  H      -3.018009     -1.549124      5.743595
  H      -3.940586     -0.716884      7.028297
  H      -1.729363      0.390892      5.198651
  H      -1.666773      0.345861      6.979825
  H      -2.946874      4.780651      5.662076
  H      -2.290681      4.509384      4.045917
  H      -1.161586      3.079545      5.921579
  H      -1.730359      2.241371      4.452654
  H      -4.628078      3.186352      8.843907
  H      -4.226840      4.179250      7.419364
  H      -3.220904      1.386275      8.157989
  H      -2.199389      2.825063      7.908663
  C      -3.039571      5.643033     -0.223628
  C      -3.266031      4.354430      0.535656
  O      -2.337176      3.807754      1.135430
  C      -4.629027      3.750260      0.538451
  C      -5.723993      4.309987     -0.148672
  C      -6.974755      3.709584     -0.082657
  C      -7.136954      2.553577      0.672957
  F      -8.370117      2.012654      0.727413
  C      -6.088157      1.973016      1.399190
  C      -6.242945      0.721371      2.210073
  O      -6.982606     -0.211511      1.884137
  N      -5.402920      0.711581      3.304794
  C      -5.263670     -0.358532      4.155149
  C      -4.832991      2.590891      1.294393
  C      -6.384022     10.196242     -1.999910
  C      -6.585251      8.971269     -1.136207
  O      -7.425660      8.127954     -1.428590
  C      -5.737648      8.811887      0.081718
  C      -4.628703      9.628283      0.344843
  C      -3.843596      9.407994      1.472155
  C      -4.169313      8.367178      2.335428
  F      -3.387192      8.201455      3.424015
  C      -5.286392      7.541247      2.127035
  C      -5.710062      6.394588      3.005936
  O      -6.912531      6.165272      3.165707
  N      -4.664259      5.656453      3.523087
  C      -4.961714      4.405185      3.798962
  C      -6.059128      7.798877      0.991856
  C     -12.315607     -3.309629      3.861732
  C     -11.552459     -2.678735      5.006152
  O     -11.592517     -3.163978      6.134422
  C     -10.745926     -1.446489      4.720584
  C     -10.694581     -0.854833      3.444770
  C      -9.916281      0.273713      3.218589
  C      -9.175576      0.802024      4.270624
  F      -8.436815      1.903013      4.013344
  C      -9.196407      0.252026      5.560818
  C      -8.436445      0.794944      6.729756
  O      -8.865218      0.637169      7.877084
  N      -7.222388      1.384829      6.419870
  C      -6.595402      2.099969      7.351286
  C     -10.008859     -0.868505      5.758515
  H      -3.739639      6.424051      0.105618
  H      -2.011292      5.982030     -0.065457
  H      -3.212882      5.488786     -1.299495
  H      -5.612749      5.221817     -0.731178
  H      -7.839845      4.134549     -0.596291
  H      -5.886051     -1.256021      4.150914
  H      -3.988518      2.170877      1.834790
  H      -6.464411     11.118023     -1.404068
  H      -5.380763     10.187925     -2.453534
  H      -7.137996     10.199454     -2.794530
  H      -4.364770     10.436680     -0.333601
  H      -2.974670     10.031396      1.696216
  H      -5.938480      3.968364      3.524912
  H      -6.938474      7.179255      0.811969
  H     -12.848623     -4.191889      4.231970
  H     -11.629981     -3.606146      3.052636
  H     -13.033533     -2.598946      3.427275
  H     -11.261815     -1.275311      2.614575
  H      -9.857881      0.750073      2.235962
  H      -7.032698      2.350525      8.329484
  H     -10.055938     -1.308887      6.751990
86
Coordinates from ORCA-job orca E -6614.052340028592
  N      -4.345071     -0.029095      5.074127
  Mo     -4.963005      1.823217      5.136821
  N      -5.391741      2.466859      7.029298
  C      -4.360615      3.124399      7.801734
  C      -3.094389      2.297570      7.570726
  N      -2.937994      1.878600      6.119486
  C      -2.324399      0.495506      6.081925
  C      -3.421301     -0.575067      6.032550
  C      -2.084078      2.824758      5.318706
  C      -2.878329      4.034044      4.876046
  N      -4.189725      3.551928      4.433477
  H      -2.990384     -1.535047      5.706056
  H      -3.902810     -0.727937      7.013831
  H      -1.739500      0.422043      5.158461
  H      -1.642762      0.364947      6.936785
  H      -2.992063      4.786483      5.671567
  H      -2.358949      4.531400      4.042447
  H      -1.176205      3.106481      5.888461
  H      -1.775287      2.276708      4.420264
  H      -4.597055      3.153490      8.878542
  H      -4.230075      4.159325      7.455494
  H      -3.191204      1.372871      8.156305
  H      -2.179632      2.818350      7.901255
  C      -3.035805      5.592702     -0.253715
  C      -3.250833      4.328351      0.531433
  O      -2.328753      3.785466      1.120588
  C      -4.643503      3.756696      0.561549
  C      -5.708204      4.338150     -0.124537
  C      -6.986933      3.770687     -0.037177
  C      -7.169413      2.615452      0.723890
  F      -8.421104      2.103621      0.790919
  C      -6.111400      2.004781      1.435832
  C      -6.261252      0.742652      2.243230
  O      -7.007504     -0.184983      1.916701
  N      -5.409836      0.714859      3.330194
  C      -5.261157     -0.354288      4.167080
  C      -4.870489      2.604016      1.327008
  C      -6.340550     10.181896     -2.044956
  C      -6.557246      8.961728     -1.171715
  O      -7.412838      8.118044     -1.465182
  C      -5.720094      8.800300      0.058918
  C      -4.583711      9.599500      0.317039
  C      -3.833003      9.380532      1.467366
  C      -4.203097      8.355608      2.348190
  F      -3.455173      8.187705      3.456030
  C      -5.316621      7.542858      2.129355
  C      -5.754275      6.406917      3.010962
  O      -6.969946      6.197876      3.170750
  N      -4.717909      5.653415      3.537106
  C      -5.025376      4.401317      3.818053
  C      -6.073685      7.802174      0.982558
  C     -12.265687     -3.304870      3.814008
  C     -11.505195     -2.669925      4.956081
  O     -11.513126     -3.180458      6.071331
  C     -10.722151     -1.445094      4.704061
  C     -10.693062     -0.835982      3.449194
  C      -9.941004      0.312722      3.242670
  C      -9.204101      0.842694      4.293481
  F      -8.510985      1.995973      4.038008
  C      -9.191189      0.252374      5.576977
  C      -8.417177      0.764761      6.760137
  O      -8.811228      0.557674      7.918252
  N      -7.223428      1.363980      6.461697
  C      -6.597350      2.055761      7.403645
  C      -9.977933     -0.890278      5.756864
  H      -3.729896      6.383911      0.064931
  H      -1.997048      5.916189     -0.115902
  H      -3.225214      5.416930     -1.322918
  H      -5.562228      5.247608     -0.721404
  H      -7.829161      4.211708     -0.546155
  H      -5.887836     -1.267033      4.174339
  H      -4.014801      2.156052      1.860369
  H      -6.427116     11.108166     -1.460134
  H      -5.330159     10.163268     -2.482556
  H      -7.081760     10.188484     -2.852118
  H      -4.284445     10.395841     -0.377269
  H      -2.967486      9.992292      1.697993
  H      -5.999034      3.968563      3.541416
  H      -6.960631      7.196502      0.800098
  H     -12.771385     -4.213171      4.168646
  H     -11.574278     -3.560052      2.998400
  H     -13.014281     -2.607814      3.402866
  H     -11.260719     -1.251659      2.616595
  H      -9.896801      0.796738      2.283103
  H      -7.030473      2.290999      8.388170
  H      -9.997747     -1.366875      6.749629
86
Coordinates from ORCA-job orca E -6614.055282920195
  N      -4.348693     -0.031101      5.075955
  Mo     -4.961446      1.825463      5.138790
  N      -5.391473      2.478913      7.029303
  C      -4.362559      3.127982      7.805709
  C      -3.101880      2.292299      7.573806
  N      -2.942538      1.875475      6.123933
  C      -2.330331      0.491202      6.086722
  C      -3.428524     -0.579451      6.034062
  C      -2.087102      2.821683      5.326927
  C      -2.877732      4.034745      4.880759
  N      -4.188198      3.554660      4.435733
  H      -2.998156     -1.538189      5.703570
  H      -3.910165     -0.736384      7.013263
  H      -1.743029      0.418458      5.164617
  H      -1.652623      0.358528      6.943421
  H      -2.993637      4.787804      5.676907
  H      -2.355724      4.532506      4.048654
  H      -1.184718      3.100929      5.899173
  H      -1.775675      2.270004      4.430400
  H      -4.602918      3.156241      8.881214
  H      -4.226219      4.163440      7.461988
  H      -3.205892      1.366858      8.153972
  H      -2.186650      2.806795      7.907087
  C      -3.026794      5.602569     -0.257979
  C      -3.251856      4.333435      0.523313
  O      -2.323452      3.790520      1.121954
  C      -4.628108      3.747549      0.543138
  C      -5.714825      4.317864     -0.141130
  C      -6.978341      3.736553     -0.061583
  C      -7.150905      2.584704      0.699762
  F      -8.392845      2.060772      0.763911
  C      -6.099752      1.990228      1.419008
  C      -6.253660      0.735134      2.228681
  O      -6.991739     -0.195739      1.897526
  N      -5.409417      0.716212      3.321517
  C      -5.257095     -0.355618      4.157229
  C      -4.844153      2.594986      1.306799
  C      -6.355422     10.198124     -2.015757
  C      -6.573462      8.975356     -1.150554
  O      -7.421537      8.136178     -1.446570
  C      -5.730252      8.809284      0.070500
  C      -4.603580      9.612959      0.332688
  C      -3.834555      9.388904      1.468808
  C      -4.185674      8.355237      2.336617
  F      -3.420207      8.184863      3.433298
  C      -5.306632      7.539717      2.121319
  C      -5.743350      6.398942      2.999419
  O      -6.950129      6.181310      3.156803
  N      -4.708448      5.653259      3.528651
  C      -5.017044      4.402287      3.811990
  C      -6.070095      7.802528      0.981780
  C     -12.281379     -3.310816      3.839368
  C     -11.520956     -2.684087      4.986904
  O     -11.552164     -3.182447      6.107947
  C     -10.724766     -1.445886      4.716524
  C     -10.682572     -0.833423      3.444716
  C      -9.912687      0.303138      3.232537
  C      -9.173064      0.822363      4.291548
  F      -8.447009      1.937449      4.045367
  C      -9.187022      0.257380      5.572567
  C      -8.427816      0.788359      6.748139
  O      -8.849859      0.607154      7.898830
  N      -7.220396      1.382828      6.451651
  C      -6.599174      2.084686      7.394184
  C      -9.989496     -0.875007      5.759248
  H      -3.723717      6.388308      0.061714
  H      -1.991871      5.933832     -0.113407
  H      -3.208341      5.431147     -1.331077
  H      -5.591799      5.226117     -0.730830
  H      -7.842585      4.172709     -0.570514
  H      -5.877969     -1.266278      4.157285
  H      -4.006253      2.165791      1.845198
  H      -6.436279     11.121291     -1.424928
  H      -5.347309     10.182107     -2.459441
  H      -7.101502     10.207101     -2.816005
  H      -4.321789     10.416156     -0.349109
  H      -2.965026     10.004272      1.698428
  H      -5.990518      3.966578      3.534416
  H      -6.954572      7.192613      0.798039
  H     -12.804891     -4.200569      4.200664
  H     -11.593471     -3.590374      3.028024
  H     -13.010312     -2.602915      3.413482
  H     -11.248794     -1.246960      2.609364
  H      -9.857569      0.787497      2.259562
  H      -7.039323      2.325688      8.373406
  H     -10.030931     -1.326939      6.745441
86
Coordinates from ORCA-job orca E -6614.053353935731
  N      -4.343189     -0.035353      5.088172
  Mo     -4.936580      1.826419      5.109198
  N      -5.372910      2.491891      6.997715
  C      -4.350282      3.138941      7.780518
  C      -3.094494      2.292646      7.558847
  N      -2.921889      1.870390      6.112502
  C      -2.314009      0.484351      6.082713
  C      -3.420516     -0.581180      6.041974
  C      -2.059073      2.816683      5.328453
  C      -2.848269      4.031345      4.880430
  N      -4.153125      3.553083      4.423235
  H      -3.000036     -1.545665      5.713956
  H      -3.898690     -0.726838      7.025225
  H      -1.726693      0.403932      5.159208
  H      -1.638618      0.353088      6.939357
  H      -2.976676      4.776228      5.678947
  H      -2.320805      4.536529      4.060868
  H      -1.171365      3.095574      5.910986
  H      -1.732292      2.265827      4.438388
  H      -4.602316      3.171431      8.853914
  H      -4.205803      4.175454      7.434227
  H      -3.209637      1.369082      8.138960
  H      -2.182428      2.805856      7.899360
  C      -3.075370      5.669525     -0.184780
  C      -3.311858      4.370019      0.568339
  O      -2.395441      3.829002      1.190367
  C      -4.652009      3.745041      0.542462
  C      -5.739635      4.287568     -0.167322
  C      -6.973943      3.666535     -0.121854
  C      -7.140972      2.510355      0.639600
  F      -8.364353      1.951769      0.677752
  C      -6.102458      1.947025      1.385706
  C      -6.252574      0.696180      2.198559
  O      -6.973855     -0.248246      1.865611
  N      -5.422216      0.703894      3.303621
  C      -5.265120     -0.372037      4.150513
  C      -4.847535      2.581678      1.298045
  C      -6.338260     10.226465     -2.011343
  C      -6.552001      8.991203     -1.157249
  O      -7.380272      8.146178     -1.473195
  C      -5.726722      8.825297      0.078157
  C      -4.628597      9.643931      0.369227
  C      -3.855104      9.415562      1.507533
  C      -4.182878      8.365499      2.355360
  F      -3.407237      8.193919      3.454297
  C      -5.296071      7.536147      2.122157
  C      -5.727941      6.380637      2.986926
  O      -6.930633      6.145297      3.123283
  N      -4.687061      5.649351      3.517004
  C      -4.976311      4.399721      3.791642
  C      -6.056109      7.802103      0.975560
  C     -12.335242     -3.294301      3.887065
  C     -11.583726     -2.638569      5.026840
  O     -11.644744     -3.100782      6.167211
  C     -10.752520     -1.434362      4.731653
  C     -10.671651     -0.889946      3.456543
  C      -9.879404      0.227186      3.213332
  C      -9.150813      0.781598      4.256178
  F      -8.401440      1.882041      3.977287
  C      -9.189216      0.251776      5.565965
  C      -8.438980      0.809379      6.738839
  O      -8.886075      0.686819      7.880403
  N      -7.214139      1.391147      6.425911
  C      -6.583039      2.109229      7.360604
  C     -10.018499     -0.849332      5.773515
  H      -3.786921      6.455113      0.124719
  H      -2.055157      6.019632      0.000962
  H      -3.222266      5.511887     -1.262356
  H      -5.627544      5.199241     -0.754414
  H      -7.821976      4.073432     -0.656863
  H      -5.856195     -1.277430      4.122719
  H      -3.990108      2.170567      1.849181
  H      -6.432439     11.147504     -1.407527
  H      -5.327242     10.222017     -2.446795
  H      -7.075327     10.235061     -2.823274
  H      -4.360892     10.459675     -0.296466
  H      -2.991465     10.040435      1.750898
  H      -5.951029      3.962283      3.507216
  H      -6.932169      7.180184      0.776464
  H     -12.886681     -4.164420      4.268936
  H     -11.637371     -3.620264      3.095630
  H     -13.035744     -2.585455      3.426077
  H     -11.230610     -1.328665      2.634294
  H      -9.801842      0.676885      2.222894
  H      -7.020188      2.358109      8.339532
  H     -10.077510     -1.281158      6.790036
86
Coordinates from ORCA-job orca E -6614.055666455592
  N      -4.348080     -0.034154      5.083792
  Mo     -4.949297      1.827040      5.125367
  N      -5.378911      2.484625      7.015135
  C      -4.353404      3.128200      7.796597
  C      -3.097554      2.285530      7.563867
  N      -2.932664      1.874261      6.113701
  C      -2.316813      0.490873      6.071534
  C      -3.414804     -0.582464      6.027266
  C      -2.079166      2.829522      5.328481
  C      -2.874869      4.043139      4.890386
  N      -4.179015      3.560194      4.435584
  H      -2.986982     -1.540575      5.687753
  H      -3.885288     -0.743796      7.012497
  H      -1.733770      0.420875      5.145009
  H      -1.635264      0.358028      6.924671
  H      -3.001305      4.785025      5.693802
  H      -2.353748      4.554573      4.068368
  H      -1.185498      3.108857      5.906919
  H      -1.758698      2.285256      4.431575
  H      -4.597269      3.152780      8.871351
  H      -4.212471      4.166331      7.457103
  H      -3.209186      1.356588      8.137934
  H      -2.183072      2.795701      7.903233
  C      -3.050580      5.639320     -0.213132
  C      -3.273039      4.358500      0.559111
  O      -2.350749      3.823988      1.173687
  C      -4.642845      3.750687      0.555472
  C      -5.728309      4.305628     -0.141398
  C      -6.984119      3.703442     -0.079608
  C      -7.143647      2.546139      0.674720
  F      -8.377853      2.003561      0.723729
  C      -6.095645      1.966875      1.405397
  C      -6.246868      0.711287      2.213129
  O      -6.971989     -0.229120      1.873245
  N      -5.420247      0.707617      3.317109
  C      -5.256394     -0.371060      4.149933
  C      -4.853493      2.591785      1.313186
  C      -6.335075     10.207074     -2.017029
  C      -6.544012      8.979402     -1.162638
  O      -7.388426      8.137066     -1.466170
  C      -5.717166      8.814575      0.067673
  C      -4.605177      9.625192      0.345211
  C      -3.845071      9.400819      1.486853
  C      -4.194803      8.361766      2.347661
  F      -3.435936      8.192752      3.449771
  C      -5.307402      7.540120      2.120112
  C      -5.746803      6.393843      2.991213
  O      -6.956450      6.170570      3.137229
  N      -4.709178      5.655536      3.525077
  C      -5.005306      4.404109      3.802267
  C      -6.060589      7.802588      0.974432
  C     -12.317059     -3.301759      3.881360
  C     -11.554456     -2.660854      5.019874
  O     -11.596536     -3.135059      6.151511
  C     -10.740124     -1.442430      4.727605
  C     -10.684264     -0.862099      3.445474
  C      -9.900841      0.260427      3.211141
  C      -9.160516      0.795236      4.259754
  F      -8.419909      1.893960      3.991729
  C      -9.183644      0.254351      5.556948
  C      -8.426162      0.802698      6.726724
  O      -8.858627      0.650484      7.873407
  N      -7.210376      1.388108      6.426636
  C      -6.588973      2.094537      7.371971
  C     -10.000910     -0.861638      5.763434
  H      -3.760633      6.416953      0.101005
  H      -2.027211      5.984735     -0.048589
  H      -3.212351      5.474274     -1.291982
  H      -5.610207      5.216598     -0.727339
  H      -7.845714      4.125695     -0.599327
  H      -5.853934     -1.291652      4.126088
  H      -4.007486      2.171348      1.857927
  H      -6.422827     11.122885     -1.417413
  H      -5.329063     10.204058     -2.458093
  H      -7.078627     10.213689     -2.820497
  H      -4.321247     10.432703     -0.331788
  H      -2.979718     10.019668      1.724342
  H      -5.977584      3.964826      3.513656
  H      -6.939701      7.187220      0.782089
  H     -12.856415     -4.175984      4.259764
  H     -11.629024     -3.611766      3.080016
  H     -13.030336     -2.592329      3.434562
  H     -11.251800     -1.287073      2.617983
  H      -9.836074      0.722868      2.227891
  H      -7.033929      2.333936      8.348869
  H     -10.051819     -1.293240      6.761445
86
Coordinates from ORCA-job orca E -6614.054209028035
  N      -4.383978     -0.028349      5.077564
  Mo     -5.008620      1.825810      5.160909
  N      -5.398691      2.476738      7.062950
  C      -4.352158      3.114178      7.829029
  C      -3.094376      2.280837      7.563445
  N      -2.962195      1.881634      6.101600
  C      -2.337978      0.505947      6.035214
  C      -3.427058     -0.576112      6.000686
  C      -2.123953      2.843868      5.296873
  C      -2.930884      4.052672      4.876497
  N      -4.245981      3.560893      4.445688
  H      -2.996020     -1.526800      5.648822
  H      -3.879856     -0.748013      6.992871
  H      -1.775192      0.447835      5.096854
  H      -1.634322      0.375313      6.871942
  H      -3.038863      4.800244      5.683386
  H      -2.424708      4.563010      4.037050
  H      -1.208657      3.129237      5.857137
  H      -1.823313      2.304432      4.385869
  H      -4.570588      3.128879      8.910527
  H      -4.219086      4.152897      7.497427
  H      -3.189424      1.348242      8.137520
  H      -2.169290      2.791725      7.887594
  C      -3.026838      5.577975     -0.236479
  C      -3.276620      4.328360      0.561015
  O      -2.360866      3.790043      1.175654
  C      -4.644317      3.745028      0.566858
  C      -5.722872      4.320330     -0.127671
  C      -6.984387      3.741974     -0.057367
  C      -7.176318      2.590360      0.707455
  F      -8.423383      2.069252      0.760005
  C      -6.130806      1.991301      1.436236
  C      -6.290518      0.731856      2.244255
  O      -7.018483     -0.201798      1.905949
  N      -5.452645      0.710663      3.340737
  C      -5.269647     -0.360758      4.153765
  C      -4.864123      2.593029      1.329524
  C      -6.287368     10.232350     -2.040914
  C      -6.554273      9.009580     -1.168209
  O      -7.391585      8.179755     -1.487680
  C      -5.717728      8.827850      0.060813
  C      -4.579532      9.614508      0.338295
  C      -3.812182      9.374480      1.477781
  C      -4.180299      8.342991      2.335839
  F      -3.420348      8.156946      3.438189
  C      -5.315837      7.545005      2.107349
  C      -5.774899      6.410075      2.981026
  O      -6.982918      6.203960      3.117574
  N      -4.755778      5.653128      3.525573
  C      -5.075985      4.401965      3.815109
  C      -6.071572      7.821917      0.961633
  C     -12.251397     -3.334965      3.852190
  C     -11.491594     -2.706099      5.001068
  O     -11.520382     -3.201164      6.122773
  C     -10.700598     -1.461253      4.726089
  C     -10.651248     -0.862599      3.453002
  C      -9.886228      0.280279      3.238677
  C      -9.157804      0.816954      4.298846
  F      -8.443149      1.948371      4.047680
  C      -9.176075      0.264368      5.578796
  C      -8.423988      0.805101      6.756488
  O      -8.841301      0.616275      7.915209
  N      -7.226140      1.401874      6.475142
  C      -6.604847      2.082903      7.431276
  C      -9.973626     -0.876478      5.769152
  H      -3.717842      6.384388      0.049125
  H      -1.983183      5.900327     -0.082868
  H      -3.195676      5.375910     -1.297070
  H      -5.594352      5.230180     -0.717902
  H      -7.836298      4.178576     -0.575246
  H      -5.850135     -1.289045      4.133388
  H      -4.038119      2.164652      1.879350
  H      -6.358457     11.172565     -1.454729
  H      -5.262933     10.185881     -2.474193
  H      -7.022549     10.254541     -2.853744
  H      -4.286135     10.416295     -0.334679
  H      -2.933143      9.975255      1.717225
  H      -6.049105      3.969297      3.530004
  H      -6.963733      7.227295      0.765810
  H     -12.771592     -4.226660      4.216384
  H     -11.565043     -3.614705      3.038167
  H     -12.981418     -2.625859      3.426837
  H     -11.210428     -1.287444      2.616218
  H      -9.827647      0.759884      2.261346
  H      -7.042713      2.308896      8.415223
  H     -10.016193     -1.325196      6.761538
86
Coordinates from ORCA-job orca E -6614.056461238973
  N      -4.369088     -0.013424      5.063780
  Mo     -4.990829      1.839640      5.149529
  N      -5.380440      2.463935      7.058962
  C      -4.341267      3.095914      7.834002
  C      -3.085220      2.267867      7.558202
  N      -2.950471      1.888463      6.096558
  C      -2.323546      0.513133      6.015764
  C      -3.411961     -0.567974      5.979873
  C      -2.120434      2.866382      5.311697
  C      -2.935455      4.079967      4.913797
  N      -4.241968      3.589839      4.468295
  H      -2.983836     -1.516620      5.618532
  H      -3.859572     -0.746562      6.971694
  H      -1.763704      0.463501      5.074872
  H      -1.619296      0.372832      6.849460
  H      -3.056069      4.804546      5.735933
  H      -2.432534      4.614424      4.092585
  H      -1.215194      3.144122      5.877436
  H      -1.814557      2.343702      4.396159
  H      -4.561678      3.095453      8.914234
  H      -4.212731      4.141446      7.514974
  H      -3.178161      1.326611      8.116185
  H      -2.166017      2.776928      7.887979
  C      -3.088094      5.631050     -0.271210
  C      -3.320177      4.376308      0.535465
  O      -2.405908      3.866489      1.182404
  C      -4.688605      3.776855      0.545089
  C      -5.775818      4.334167     -0.148935
  C      -7.033973      3.743017     -0.070949
  C      -7.201560      2.594087      0.696982
  F      -8.439525      2.058466      0.756873
  C      -6.149508      2.010720      1.421882
  C      -6.295035      0.751921      2.226962
  O      -7.009817     -0.192743      1.881199
  N      -5.457719      0.740533      3.325117
  C      -5.269827     -0.346065      4.131533
  C      -4.898253      2.625972      1.313366
  C      -6.182132     10.139476     -2.084984
  C      -6.463747      8.948514     -1.192604
  O      -7.306891      8.112480     -1.505748
  C      -5.673194      8.802119      0.066709
  C      -4.545917      9.593119      0.351400
  C      -3.816632      9.382395      1.517463
  C      -4.209325      8.373108      2.393248
  F      -3.476983      8.211176      3.515753
  C      -5.333916      7.568172      2.155887
  C      -5.799024      6.437058      3.031884
  O      -7.010152      6.214025      3.146341
  N      -4.774348      5.690940      3.580315
  C      -5.076095      4.436878      3.849584
  C      -6.058382      7.820554      0.987567
  C     -12.272825     -3.335103      3.867230
  C     -11.493607     -2.716325      5.007408
  O     -11.511642     -3.218351      6.127582
  C     -10.697972     -1.479255      4.731203
  C     -10.657780     -0.874662      3.460168
  C      -9.896176      0.267495      3.244685
  C      -9.160019      0.795869      4.300790
  F      -8.456797      1.927364      4.057068
  C      -9.164627      0.229676      5.583321
  C      -8.407966      0.765628      6.759099
  O      -8.845837      0.613161      7.908114
  N      -7.205412      1.372776      6.466364
  C      -6.583180      2.061502      7.423659
  C      -9.962032     -0.905217      5.772957
  H      -3.793396      6.424248      0.014991
  H      -2.059571      5.974192     -0.113887
  H      -3.247875      5.429774     -1.341627
  H      -5.656585      5.239010     -0.744949
  H      -7.895548      4.167639     -0.587476
  H      -5.851215     -1.276762      4.097268
  H      -4.055247      2.204039      1.855524
  H      -6.265805     11.083422     -1.525073
  H      -5.156711     10.088096     -2.485720
  H      -6.893715     10.137571     -2.917446
  H      -4.227214     10.374220     -0.338926
  H      -2.942099      9.985903      1.761308
  H      -6.043764      3.999818      3.553087
  H      -6.943754      7.217439      0.784686
  H     -12.796034     -4.224332      4.233474
  H     -11.599042     -3.616839      3.043834
  H     -13.001993     -2.620817      3.455023
  H     -11.224017     -1.293068      2.627654
  H      -9.848134      0.752990      2.271424
  H      -7.019628      2.276273      8.410344
  H     -10.000586     -1.356445      6.764079
86
Coordinates from ORCA-job orca E -6614.056230771879
  N      -4.430098     -0.012513      5.065119
  Mo     -5.030489      1.847873      5.133981
  N      -5.390690      2.491372      7.042043
  C      -4.339662      3.113469      7.807031
  C      -3.098036      2.267882      7.523901
  N      -2.980877      1.880981      6.064380
  C      -2.368831      0.498982      5.985056
  C      -3.469362     -0.569373      5.975289
  C      -2.149940      2.848170      5.270317
  C      -2.958638      4.067897      4.876814
  N      -4.268459      3.585669      4.434931
  H      -3.057456     -1.526629      5.617989
  H      -3.905817     -0.732566      6.974135
  H      -1.824021      0.436125      5.036108
  H      -1.654088      0.356509      6.809329
  H      -3.073452      4.790648      5.700557
  H      -2.456137      4.601201      4.055757
  H      -1.239715      3.119002      5.827805
  H      -1.856197      2.320481      4.354471
  H      -4.551765      3.119379      8.888662
  H      -4.201125      4.156710      7.483027
  H      -3.197716      1.329987      8.085781
  H      -2.170890      2.766958      7.842861
  C      -3.242520      5.710172     -0.201508
  C      -3.462732      4.464967      0.625813
  O      -2.551388      3.989278      1.304706
  C      -4.809560      3.817339      0.594020
  C      -5.896329      4.338920     -0.128531
  C      -7.138234      3.711162     -0.078704
  C      -7.286824      2.557536      0.684155
  F      -8.509117      1.986675      0.719737
  C      -6.233823      2.002514      1.427414
  C      -6.359096      0.737933      2.224181
  O      -7.069221     -0.211609      1.880245
  N      -5.521215      0.736370      3.322732
  C      -5.334865     -0.348892      4.133372
  C      -5.001458      2.657193      1.352901
  C      -5.974525     10.231650     -2.100861
  C      -6.297357      9.032811     -1.238613
  O      -7.163224      8.228387     -1.576855
  C      -5.547721      8.853981      0.040316
  C      -4.411571      9.614700      0.363986
  C      -3.717898      9.370858      1.544330
  C      -4.152530      8.355411      2.392991
  F      -3.455011      8.163566      3.532372
  C      -5.285863      7.577134      2.114612
  C      -5.784198      6.430657      2.951726
  O      -7.000926      6.237037      3.065127
  N      -4.776129      5.682703      3.527035
  C      -5.091339      4.435454      3.804238
  C      -5.978701      7.867758      0.936919
  C     -12.149069     -3.473610      3.955371
  C     -11.385324     -2.805464      5.077735
  O     -11.381624     -3.284877      6.208403
  C     -10.630499     -1.550382      4.771450
  C     -10.606691     -0.976661      3.485288
  C      -9.887260      0.186766      3.243558
  C      -9.176525      0.767878      4.288819
  F      -8.514735      1.916520      4.022025
  C      -9.164398      0.232117      5.585702
  C      -8.438883      0.827833      6.751155
  O      -8.873425      0.674502      7.899612
  N      -7.226433      1.419294      6.454920
  C      -6.595465      2.105628      7.412095
  C      -9.920080     -0.925030      5.800762
  H      -3.972850      6.490143      0.056229
  H      -2.228686      6.082573     -0.027996
  H      -3.373250      5.486885     -1.273461
  H      -5.789770      5.244821     -0.723969
  H      -8.001818      4.111088     -0.613393
  H      -5.920970     -1.277508      4.103842
  H      -4.157771      2.260402      1.914436
  H      -6.047375     11.163955     -1.524845
  H      -4.944980     10.165946     -2.480825
  H      -6.668308     10.260714     -2.947316
  H      -4.057627     10.397983     -0.307038
  H      -2.838137      9.952617      1.820150
  H      -6.060873      4.006058      3.503800
  H      -6.873402      7.289139      0.704989
  H     -12.642116     -4.370799      4.343070
  H     -11.470714     -3.751514      3.134548
  H     -12.902573     -2.792380      3.532564
  H     -11.152973     -1.436429      2.661925
  H      -9.853494      0.649267      2.258703
  H      -7.028914      2.329111      8.397877
  H      -9.948548     -1.350626      6.802959
86
Coordinates from ORCA-job orca E -6614.056808062921
  N      -4.486426      0.017735      5.053511
  Mo     -5.077860      1.878603      5.163772
  N      -5.396004      2.483253      7.091337
  C      -4.331580      3.079938      7.856474
  C      -3.099918      2.235735      7.529290
  N      -3.010046      1.885942      6.059032
  C      -2.403231      0.505288      5.933648
  C      -3.507509     -0.559500      5.930643
  C      -2.192930      2.873449      5.276890
  C      -3.008910      4.103364      4.931783
  N      -4.322289      3.630435      4.490613
  H      -3.108246     -1.511490      5.545827
  H      -3.920872     -0.739563      6.936293
  H      -1.883934      0.462050      4.969194
  H      -1.667509      0.342672      6.735520
  H      -3.116392      4.798012      5.779844
  H      -2.518706      4.664464      4.122685
  H      -1.274036      3.129149      5.825618
  H      -1.915411      2.371224      4.342154
  H      -4.526308      3.057053      8.941135
  H      -4.193588      4.131326      7.558751
  H      -3.194198      1.284018      8.068334
  H      -2.165467      2.722766      7.844402
  C      -3.112847      5.571668     -0.373068
  C      -3.392652      4.384233      0.520594
  O      -2.487034      3.855506      1.168115
  C      -4.778710      3.826495      0.556299
  C      -5.863593      4.412310     -0.118645
  C      -7.135941      3.855933     -0.017003
  C      -7.317437      2.706632      0.745579
  F      -8.567014      2.204866      0.832066
  C      -6.268870      2.092836      1.446127
  C      -6.423790      0.826368      2.233327
  O      -7.155438     -0.104590      1.883027
  N      -5.588515      0.801445      3.334516
  C      -5.395183     -0.302926      4.116744
  C      -5.006449      2.680240      1.326109
  C      -5.949268     10.123177     -2.135246
  C      -6.295014      8.962692     -1.232148
  O      -7.175585      8.162853     -1.543200
  C      -5.564261      8.826437      0.062788
  C      -4.421297      9.582990      0.367933
  C      -3.739394      9.372186      1.561491
  C      -4.192269      8.392955      2.442128
  F      -3.507827      8.236986      3.595037
  C      -5.332175      7.618066      2.181564
  C      -5.838498      6.493383      3.043045
  O      -7.055963      6.302865      3.153180
  N      -4.831918      5.742116      3.616880
  C      -5.146615      4.492047      3.876833
  C      -6.014496      7.877803      0.990587
  C     -12.068152     -3.511792      3.928184
  C     -11.306744     -2.846172      5.053663
  O     -11.283131     -3.343456      6.176835
  C     -10.577193     -1.574013      4.760371
  C     -10.564446     -0.988434      3.480994
  C      -9.871711      0.193475      3.251558
  C      -9.177538      0.781237      4.303636
  F      -8.537921      1.945420      4.050431
  C      -9.153062      0.231347      5.595474
  C      -8.446960      0.834901      6.768449
  O      -8.886623      0.667937      7.912217
  N      -7.232899      1.431821      6.484516
  C      -6.597407      2.092504      7.461058
  C      -9.881786     -0.944329      5.797596
  H      -3.754756      6.424524     -0.110551
  H      -2.063077      5.859466     -0.270636
  H      -3.324068      5.318900     -1.425724
  H      -5.729811      5.311027     -0.719599
  H      -7.996208      4.306003     -0.514432
  H      -5.975232     -1.233143      4.064444
  H      -4.161800      2.231256      1.848164
  H      -6.011889     11.076852     -1.594753
  H      -4.918438     10.028471     -2.502949
  H      -6.635061     10.130444     -2.988799
  H      -4.050618     10.335238     -0.329010
  H      -2.853378      9.950865      1.822962
  H      -6.117541      4.070531      3.570029
  H      -6.911566      7.298007      0.769366
  H     -12.541531     -4.423905      4.306400
  H     -11.392760     -3.764979      3.096713
  H     -12.837710     -2.837944      3.523644
  H     -11.097669     -1.453663      2.652583
  H      -9.845532      0.665287      2.270900
  H      -7.025954      2.289042      8.454347
  H      -9.902801     -1.380378      6.796860
86
Coordinates from ORCA-job orca E -6614.057115924308
  N      -4.414181      0.023454      5.047691
  Mo     -5.056048      1.866921      5.185944
  N      -5.377261      2.439121      7.123766
  C      -4.324569      3.048893      7.895629
  C      -3.072586      2.240354      7.550876
  N      -2.980806      1.913736      6.074140
  C      -2.339982      0.552301      5.925963
  C      -3.416569     -0.540346      5.913424
  C      -2.189079      2.931367      5.302352
  C      -3.035455      4.144560      4.977815
  N      -4.338501      3.645194      4.529150
  H      -2.994152     -1.476514      5.514932
  H      -3.821354     -0.744075      6.918516
  H      -1.827207      0.536250      4.957378
  H      -1.593356      0.398496      6.720244
  H      -3.157869      4.823200      5.837955
  H      -2.559903      4.730818      4.175981
  H      -1.271166      3.202470      5.851730
  H      -1.904298      2.450246      4.357506
  H      -4.514183      3.002946      8.980747
  H      -4.213604      4.107178      7.615559
  H      -3.141233      1.279311      8.077996
  H      -2.147155      2.745339      7.869732
  C      -3.132817      5.619069     -0.387744
  C      -3.382924      4.427605      0.503819
  O      -2.474485      3.948924      1.182882
  C      -4.757426      3.845854      0.548382
  C      -5.853677      4.410523     -0.126024
  C      -7.115251      3.830699     -0.020996
  C      -7.275877      2.678423      0.743805
  F      -8.516508      2.151716      0.832789
  C      -6.212906      2.085760      1.444516
  C      -6.338417      0.810391      2.224327
  O      -7.025999     -0.143724      1.851582
  N      -5.515901      0.797581      3.335297
  C      -5.292688     -0.310205      4.096587
  C      -4.961276      2.698668      1.323172
  C      -5.941321      9.975598     -2.195815
  C      -6.308830      8.851094     -1.251226
  O      -7.164119      8.024554     -1.557415
  C      -5.586720      8.756599      0.053718
  C      -4.450792      9.531676      0.348854
  C      -3.779630      9.362589      1.556038
  C      -4.234429      8.405132      2.459674
  F      -3.565037      8.292693      3.626312
  C      -5.364393      7.611393      2.207821
  C      -5.873979      6.510312      3.097505
  O      -7.088869      6.294097      3.168948
  N      -4.869639      5.756832      3.674447
  C      -5.173729      4.497370      3.916605
  C      -6.036037      7.829383      1.001952
  C     -12.205852     -3.388760      3.841228
  C     -11.364245     -2.827018      4.966417
  O     -11.284728     -3.410378      6.043934
  C     -10.630981     -1.544547      4.729817
  C     -10.678353     -0.862685      3.498935
  C      -9.976278      0.323219      3.320687
  C      -9.214259      0.818363      4.374530
  F      -8.564929      1.990202      4.176512
  C      -9.131989      0.175857      5.616157
  C      -8.357509      0.685046      6.791417
  O      -8.792180      0.530210      7.941743
  N      -7.181600      1.343058      6.499265
  C      -6.565522      2.005755      7.488006
  C      -9.871297     -1.002532      5.771800
  H      -3.802357      6.453075     -0.134256
  H      -2.089904      5.937626     -0.278046
  H      -3.329202      5.354823     -1.437501
  H      -5.738228      5.311842     -0.728975
  H      -7.984116      4.264059     -0.517122
  H      -5.838871     -1.260146      4.022887
  H      -4.111242      2.267567      1.846379
  H      -6.019795     10.954137     -1.698079
  H      -4.897761      9.867545     -2.534930
  H      -6.606382      9.945548     -3.065410
  H      -4.080123     10.267705     -0.364733
  H      -2.903620      9.958844      1.812363
  H      -6.135364      4.065356      3.596958
  H      -6.925930      7.236632      0.787143
  H     -12.673547     -4.320618      4.175269
  H     -11.587592     -3.584696      2.952271
  H     -12.985561     -2.672210      3.539666
  H     -11.263710     -1.257215      2.667772
  H      -9.990943      0.866033      2.377151
  H      -6.996284      2.163269      8.486953
  H      -9.847948     -1.510945      6.735295
86
Coordinates from ORCA-job orca E -6614.058382994029
  N      -4.506413      0.026664      5.068491
  Mo     -5.112996      1.883668      5.194596
  N      -5.383561      2.477857      7.133262
  C      -4.309444      3.067577      7.888994
  C      -3.079472      2.233911      7.523758
  N      -3.019224      1.899980      6.047342
  C      -2.404707      0.527525      5.894886
  C      -3.500210     -0.545881      5.918029
  C      -2.224140      2.901049      5.259212
  C      -3.057264      4.125876      4.944341
  N      -4.371858      3.643514      4.510995
  H      -3.103853     -1.493894      5.520726
  H      -3.886146     -0.730854      6.933845
  H      -1.916725      0.495371      4.913914
  H      -1.641272      0.366869      6.671693
  H      -3.160930      4.804778      5.806285
  H      -2.583892      4.706553      4.137811
  H      -1.294026      3.159293      5.792486
  H      -1.962448      2.412342      4.311862
  H      -4.483129      3.025250      8.976809
  H      -4.182795      4.123639      7.606571
  H      -3.156698      1.276021      8.055087
  H      -2.139621      2.722218      7.824385
  C      -3.151707      5.577158     -0.359686
  C      -3.427832      4.406335      0.552331
  O      -2.544867      3.955739      1.283183
  C      -4.804363      3.827353      0.571273
  C      -5.883494      4.387376     -0.134093
  C      -7.149772      3.814734     -0.048562
  C      -7.330966      2.673242      0.726824
  F      -8.574220      2.150810      0.794031
  C      -6.285692      2.083181      1.454392
  C      -6.431806      0.817341      2.245417
  O      -7.120870     -0.135691      1.871993
  N      -5.609433      0.804353      3.356799
  C      -5.386836     -0.305102      4.116384
  C      -5.029423      2.689094      1.353406
  C      -5.866819     10.073882     -2.179537
  C      -6.261386      8.945994     -1.251867
  O      -7.128753      8.137842     -1.575037
  C      -5.542749      8.814943      0.051355
  C      -4.394828      9.565396      0.361034
  C      -3.727744      9.362683      1.564947
  C      -4.199299      8.396230      2.450352
  F      -3.533004      8.250121      3.614820
  C      -5.340679      7.624840      2.182786
  C      -5.866733      6.513824      3.050860
  O      -7.085202      6.323271      3.135744
  N      -4.872074      5.754475      3.636280
  C      -5.193745      4.502508      3.889795
  C      -6.007710      7.876519      0.981557
  C     -12.067149     -3.482296      3.883128
  C     -11.241440     -2.881627      4.999848
  O     -11.144133     -3.448321      6.084895
  C     -10.549721     -1.579318      4.747282
  C     -10.609953     -0.919389      3.504837
  C      -9.945564      0.285541      3.311519
  C      -9.208083      0.822470      4.362173
  F      -8.592081      2.008982      4.149331
  C      -9.119354      0.205700      5.617022
  C      -8.382166      0.766002      6.792355
  O      -8.817435      0.597956      7.939954
  N      -7.196102      1.411005      6.508573
  C      -6.574486      2.064298      7.503999
  C      -9.818897     -0.994394      5.786425
  H      -3.825601      6.417799     -0.141484
  H      -2.112340      5.897139     -0.229913
  H      -3.322136      5.290335     -1.408899
  H      -5.751737      5.281409     -0.743769
  H      -8.006833      4.246533     -0.567254
  H      -5.937814     -1.252798      4.044141
  H      -4.192949      2.262377      1.902427
  H      -5.927090     11.046285     -1.669510
  H      -4.824848      9.949106     -2.514254
  H      -6.527353     10.068644     -3.052867
  H      -4.011582     10.308736     -0.338485
  H      -2.842801      9.940178      1.833535
  H      -6.163877      4.084715      3.577220
  H      -6.907355      7.302954      0.755820
  H     -12.506075     -4.423602      4.229202
  H     -11.444954     -3.670308      2.995281
  H     -12.868420     -2.793232      3.574954
  H     -11.174855     -1.346915      2.676149
  H      -9.971607      0.811712      2.359024
  H      -7.003706      2.224861      8.502712
  H      -9.789064     -1.484470      6.758816
86
Coordinates from ORCA-job orca E -6614.059416803609
  N      -4.648975      0.034909      5.105779
  Mo     -5.197109      1.912986      5.218223
  N      -5.393219      2.534872      7.157264
  C      -4.290630      3.093899      7.891284
  C      -3.095339      2.219777      7.500079
  N      -3.078618      1.872527      6.025198
  C      -2.510867      0.481304      5.870584
  C      -3.637649     -0.558172      5.934359
  C      -2.270924      2.843121      5.213657
  C      -3.075160      4.088929      4.907982
  N      -4.409612      3.640557      4.497706
  H      -3.281176     -1.522562      5.538880
  H      -4.002430     -0.718223      6.961798
  H      -2.052395      0.425565      4.876435
  H      -1.730377      0.304632      6.626831
  H      -3.146329      4.771751      5.769983
  H      -2.600430      4.654850      4.092454
  H      -1.322828      3.077173      5.725158
  H      -2.043789      2.341448      4.264221
  H      -4.443203      3.057530      8.982384
  H      -4.138338      4.145216      7.603827
  H      -3.189280      1.268355      8.039893
  H      -2.134182      2.680130      7.775406
  C      -3.206144      5.564871     -0.314363
  C      -3.507316      4.419763      0.622531
  O      -2.633197      3.959415      1.358122
  C      -4.883013      3.839343      0.614013
  C      -5.945975      4.398955     -0.115257
  C      -7.216569      3.834148     -0.047608
  C      -7.416474      2.699499      0.732342
  F      -8.662125      2.182190      0.778437
  C      -6.387176      2.106718      1.479696
  C      -6.552045      0.844627      2.274440
  O      -7.260446     -0.096022      1.905386
  N      -5.737541      0.826429      3.391980
  C      -5.523705     -0.289177      4.144981
  C      -5.125956      2.704305      1.395913
  C      -5.787199     10.146761     -2.179981
  C      -6.188439      9.007680     -1.270078
  O      -7.085989      8.231125     -1.590159
  C      -5.469829      8.849624      0.029880
  C      -4.310150      9.578590      0.346288
  C      -3.646046      9.352806      1.547617
  C      -4.133147      8.385009      2.423399
  F      -3.469675      8.216151      3.586239
  C      -5.286957      7.635022      2.149163
  C      -5.834551      6.528650      3.010775
  O      -7.056043      6.356504      3.093250
  N      -4.853941      5.754135      3.598941
  C      -5.207322      4.514401      3.866752
  C      -5.950247      7.909920      0.951460
  C     -11.862645     -3.595199      3.908385
  C     -11.061971     -2.949785      5.018265
  O     -10.935717     -3.503980      6.106904
  C     -10.426108     -1.621939      4.753486
  C     -10.507544     -0.979954      3.503294
  C      -9.891550      0.248342      3.297539
  C      -9.180347      0.827737      4.343581
  F      -8.605790      2.033245      4.117917
  C      -9.079589      0.232888      5.608713
  C      -8.386597      0.842914      6.785194
  O      -8.833434      0.669820      7.926972
  N      -7.199381      1.493128      6.518987
  C      -6.586935      2.142689      7.529794
  C      -9.728613     -0.993205      5.789708
  H      -3.864901      6.421902     -0.112731
  H      -2.161946      5.868779     -0.188191
  H      -3.381595      5.262217     -1.358911
  H      -5.798640      5.287601     -0.728437
  H      -8.062592      4.267426     -0.583480
  H      -6.080997     -1.233020      4.066176
  H      -4.301973      2.279468      1.965502
  H      -5.822495     11.109586     -1.650613
  H      -4.752816     10.009760     -2.530440
  H      -6.458724     10.170923     -3.044413
  H      -3.916165     10.324032     -0.344998
  H      -2.753130      9.914994      1.823191
  H      -6.192460      4.124301      3.566155
  H      -6.862704      7.358052      0.723487
  H     -12.259354     -4.552013      4.262702
  H     -11.234999     -3.762848      3.020312
  H     -12.693802     -2.944075      3.597483
  H     -11.050424     -1.440260      2.677763
  H      -9.937504      0.760479      2.338861
  H      -7.022139      2.298731      8.525848
  H      -9.686743     -1.468909      6.768792
86
Coordinates from ORCA-job orca E -6614.060514947834
  N      -4.699618      0.038799      5.158014
  Mo     -5.235928      1.924622      5.254718
  N      -5.394863      2.563774      7.193452
  C      -4.284796      3.115337      7.917870
  C      -3.100811      2.228722      7.514646
  N      -3.101656      1.872367      6.042122
  C      -2.547197      0.476567      5.890714
  C      -3.681163     -0.553953      5.977031
  C      -2.293695      2.832240      5.219694
  C      -3.092461      4.081286      4.915905
  N      -4.431643      3.639151      4.512576
  H      -3.337295     -1.524613      5.585746
  H      -4.034265     -0.700681      7.010346
  H      -2.103116      0.410725      4.890394
  H      -1.757240      0.299323      6.636875
  H      -3.156072      4.764719      5.777968
  H      -2.619572      4.644151      4.098075
  H      -1.340175      3.061908      5.721743
  H      -2.077670      2.325391      4.270362
  H      -4.427414      3.079817      9.010310
  H      -4.127282      4.165385      7.628083
  H      -3.196519      1.281119      8.060516
  H      -2.133040      2.682222      7.777196
  C      -3.256519      5.545020     -0.347566
  C      -3.542850      4.400435      0.595918
  O      -2.655536      3.934912      1.312313
  C      -4.916067      3.816437      0.606490
  C      -5.989599      4.371928     -0.110589
  C      -7.256996      3.803307     -0.027179
  C      -7.443793      2.669639      0.757004
  F      -8.686971      2.148858      0.820962
  C      -6.405899      2.083577      1.496210
  C      -6.559610      0.821886      2.293747
  O      -7.255563     -0.126770      1.921398
  N      -5.767985      0.822219      3.427725
  C      -5.544008     -0.297151      4.172644
  C      -5.146528      2.683608      1.395927
  C      -5.750126     10.180474     -2.181380
  C      -6.160072      9.037452     -1.280868
  O      -7.071603      8.277922     -1.602129
  C      -5.438329      8.858057      0.014279
  C      -4.270831      9.571865      0.333867
  C      -3.604528      9.327274      1.530492
  C      -4.098873      8.356892      2.398981
  F      -3.432470      8.168893      3.557484
  C      -5.262214      7.622405      2.122196
  C      -5.822031      6.516648      2.977464
  O      -7.045608      6.369473      3.075019
  N      -4.849809      5.744062      3.581233
  C      -5.216541      4.512352      3.865961
  C      -5.926081      7.915357      0.929095
  C     -11.755839     -3.612202      3.846578
  C     -10.921657     -2.988949      4.944408
  O     -10.703968     -3.595291      5.990351
  C     -10.365070     -1.618682      4.720984
  C     -10.543751     -0.917632      3.514636
  C      -9.997069      0.348313      3.344410
  C      -9.256506      0.905986      4.381282
  F      -8.749038      2.148114      4.193363
  C      -9.063869      0.252972      5.606967
  C      -8.360178      0.843988      6.786183
  O      -8.771417      0.608115      7.929200
  N      -7.188444      1.526533      6.526982
  C      -6.583983      2.162136      7.560820
  C      -9.645147     -1.010556      5.754264
  H      -3.902547      6.407156     -0.124283
  H      -2.207654      5.841621     -0.248129
  H      -3.463938      5.248568     -1.387969
  H      -5.852164      5.258681     -0.728261
  H      -8.110171      4.232834     -0.553926
  H      -6.078105     -1.250997      4.072414
  H      -4.314235      2.263889      1.958463
  H      -5.769337     11.138458     -1.642050
  H      -4.719976     10.033439     -2.539126
  H      -6.426097     10.222297     -3.041725
  H      -3.871721     10.319702     -0.351244
  H      -2.704461      9.877258      1.808533
  H      -6.205028      4.130309      3.565182
  H      -6.846212      7.376761      0.699761
  H     -12.085790     -4.605790      4.167140
  H     -11.175290     -3.699599      2.915649
  H     -12.633115     -2.987033      3.621952
  H     -11.108863     -1.360329      2.694883
  H     -10.119633      0.906491      2.418225
  H      -7.028421      2.297178      8.554891
  H      -9.533167     -1.533303      6.704482
86
Coordinates from ORCA-job orca E -6614.062095925447
  N      -4.736012      0.046442      5.180274
  Mo     -5.269029      1.937953      5.292003
  N      -5.385447      2.573167      7.238326
  C      -4.265907      3.115052      7.951945
  C      -3.091072      2.223549      7.523818
  N      -3.113500      1.873087      6.049447
  C      -2.568100      0.476516      5.882902
  C      -3.704640     -0.551745      5.978518
  C      -2.312260      2.834833      5.222396
  C      -3.111372      4.086907      4.935373
  N      -4.456025      3.649911      4.541616
  H      -3.368536     -1.521147      5.577445
  H      -4.043367     -0.701655      7.016384
  H      -2.138874      0.415461      4.875591
  H      -1.767298      0.292144      6.615756
  H      -3.164562      4.764758      5.803055
  H      -2.645719      4.654713      4.116711
  H      -1.350873      3.059447      5.713388
  H      -2.108836      2.333486      4.266919
  H      -4.392498      3.071213      9.046138
  H      -4.107608      4.166089      7.667164
  H      -3.183422      1.274491      8.067941
  H      -2.116784      2.671033      7.774499
  C      -3.263506      5.545330     -0.347859
  C      -3.542909      4.387064      0.580002
  O      -2.659122      3.931198      1.305170
  C      -4.920079      3.812181      0.602899
  C      -5.993584      4.369791     -0.111818
  C      -7.262512      3.803516     -0.025552
  C      -7.450572      2.671780      0.761788
  F      -8.695269      2.152642      0.830795
  C      -6.413471      2.089544      1.505629
  C      -6.569877      0.831791      2.308510
  O      -7.241355     -0.127573      1.920087
  N      -5.793672      0.838381      3.452575
  C      -5.547257     -0.292171      4.171113
  C      -5.153154      2.686308      1.401919
  C      -5.748618     10.136284     -2.209401
  C      -6.166846      9.009951     -1.290214
  O      -7.069505      8.239213     -1.608938
  C      -5.440688      8.841153      0.004117
  C      -4.272904      9.558919      0.315389
  C      -3.604298      9.325848      1.513426
  C      -4.096603      8.363390      2.392145
  F      -3.427505      8.186255      3.550825
  C      -5.261006      7.626895      2.124775
  C      -5.826453      6.535280      2.994600
  O      -7.051523      6.399961      3.089460
  N      -4.861360      5.754993      3.602034
  C      -5.237215      4.525800      3.895355
  C      -5.925993      7.907040      0.928632
  C     -11.751145     -3.584239      3.803378
  C     -10.890894     -2.989275      4.896631
  O     -10.648610     -3.621848      5.921358
  C     -10.342477     -1.612616      4.698168
  C     -10.547360     -0.881703      3.514989
  C     -10.002325      0.387596      3.364524
  C      -9.240454      0.918584      4.399166
  F      -8.723732      2.160023      4.227978
  C      -9.026793      0.238367      5.605252
  C      -8.313197      0.809236      6.788807
  O      -8.725801      0.566352      7.930235
  N      -7.158285      1.523787      6.544031
  C      -6.570390      2.157007      7.598892
  C      -9.602627     -1.029988      5.732851
  H      -3.911496      6.402386     -0.109167
  H      -2.214614      5.843934     -0.247766
  H      -3.475490      5.264247     -1.390226
  H      -5.854978      5.255392     -0.731998
  H      -8.114243      4.232878     -0.552566
  H      -6.049382     -1.258750      4.037431
  H      -4.320807      2.267334      1.965891
  H      -5.770048     11.104725     -1.687375
  H      -4.715456      9.981105     -2.558711
  H      -6.419602     10.164130     -3.074414
  H      -3.875354     10.300634     -0.377291
  H      -2.704311      9.878861      1.784803
  H      -6.228618      4.149110      3.596148
  H      -6.844953      7.364396      0.704376
  H     -12.073236     -4.586413      4.105469
  H     -11.192710     -3.646681      2.856926
  H     -12.633665     -2.953618      3.616220
  H     -11.129421     -1.304120      2.696299
  H     -10.140432      0.967242      2.453351
  H      -7.027115      2.268133      8.589428
  H      -9.473777     -1.576832      6.668179
86
Coordinates from ORCA-job orca E -6614.063479250679
  N      -4.763030      0.044613      5.187722
  Mo     -5.290776      1.944735      5.309736
  N      -5.377824      2.579901      7.263774
  C      -4.247522      3.109721      7.966683
  C      -3.082820      2.209557      7.524627
  N      -3.118578      1.864225      6.050090
  C      -2.583759      0.465655      5.873594
  C      -3.725043     -0.558113      5.973494
  C      -2.319069      2.826783      5.221880
  C      -3.115281      4.083591      4.945024
  N      -4.462625      3.652416      4.553867
  H      -3.394873     -1.527322      5.567015
  H      -4.056001     -0.708695      7.013933
  H      -2.162323      0.406775      4.862739
  H      -1.778367      0.272976      6.599234
  H      -3.162296      4.758147      5.815908
  H      -2.651124      4.654261      4.126926
  H      -1.353110      3.045897      5.707152
  H      -2.122652      2.329193      4.262823
  H      -4.362279      3.064528      9.062135
  H      -4.082292      4.159477      7.681659
  H      -3.177792      1.260448      8.068355
  H      -2.103293      2.649861      7.768637
  C      -3.212236      5.526613     -0.335333
  C      -3.509098      4.376452      0.596851
  O      -2.632903      3.912035      1.324964
  C      -4.892192      3.813274      0.614407
  C      -5.957972      4.374629     -0.108457
  C      -7.230779      3.813663     -0.031107
  C      -7.428764      2.681942      0.754171
  F      -8.675674      2.164433      0.813152
  C      -6.398311      2.096406      1.504841
  C      -6.561779      0.837324      2.302811
  O      -7.215290     -0.126527      1.895431
  N      -5.803537      0.845690      3.458443
  C      -5.532795     -0.295532      4.149356
  C      -5.136572      2.690126      1.413727
  C      -5.800400     10.101151     -2.222785
  C      -6.201616      8.974479     -1.295775
  O      -7.095164      8.190591     -1.607653
  C      -5.471995      8.824386     -0.001054
  C      -4.313160      9.559242      0.304361
  C      -3.640438      9.342648      1.503227
  C      -4.119216      8.380002      2.389295
  F      -3.445288      8.218524      3.547491
  C      -5.275317      7.628352      2.129024
  C      -5.832502      6.542253      3.010478
  O      -7.057516      6.394555      3.089644
  N      -4.866492      5.759631      3.613313
  C      -5.241318      4.529006      3.906802
  C      -5.944602      7.891359      0.930756
  C     -11.765700     -3.545944      3.776926
  C     -10.896191     -2.970093      4.872839
  O     -10.650624     -3.617667      5.887387
  C     -10.342285     -1.593753      4.690591
  C     -10.548155     -0.846926      3.518060
  C      -9.994800      0.420529      3.380709
  C      -9.226660      0.933058      4.419152
  F      -8.697911      2.170996      4.260409
  C      -9.013119      0.237543      5.616137
  C      -8.294328      0.794711      6.802860
  O      -8.719232      0.566724      7.943001
  N      -7.148337      1.525275      6.564776
  C      -6.563813      2.165320      7.625109
  C      -9.594516     -1.029319      5.730276
  H      -3.849701      6.392197     -0.100972
  H      -2.159629      5.811900     -0.233513
  H      -3.425593      5.245585     -1.377032
  H      -5.811193      5.260588     -0.726961
  H      -8.076134      4.246384     -0.564695
  H      -5.995738     -1.274947      3.974850
  H      -4.309226      2.267255      1.982725
  H      -5.835693     11.072545     -1.706634
  H      -4.765432      9.958955     -2.573300
  H      -6.473553     10.114036     -3.086573
  H      -3.925355     10.300953     -0.394094
  H      -2.746741      9.908121      1.768884
  H      -6.233729      4.152864      3.608819
  H      -6.855718      7.334115      0.710138
  H     -12.091312     -4.550433      4.067532
  H     -11.212542     -3.598914      2.826748
  H     -12.645845     -2.908182      3.602716
  H     -11.136332     -1.255426      2.696534
  H     -10.128731      1.011544      2.475924
  H      -7.027836      2.271063      8.612413
  H      -9.465038     -1.590147      6.657212
86
Coordinates from ORCA-job orca E -6614.064726008784
  N      -4.825640      0.044843      5.200784
  Mo     -5.333346      1.958870      5.325590
  N      -5.384471      2.601259      7.283581
  C      -4.238160      3.113811      7.971375
  C      -3.091306      2.195610      7.517459
  N      -3.145447      1.850060      6.044553
  C      -2.630777      0.445740      5.861851
  C      -3.782792     -0.564619      5.974856
  C      -2.342569      2.803235      5.209165
  C      -3.126019      4.069463      4.939203
  N      -4.479440      3.652658      4.556407
  H      -3.466716     -1.538276      5.567753
  H      -4.103411     -0.707416      7.019461
  H      -2.220679      0.381641      4.846564
  H      -1.820215      0.242225      6.578818
  H      -3.159590      4.744301      5.810436
  H      -2.661017      4.635699      4.118306
  H      -1.369800      3.011179      5.685521
  H      -2.159695      2.303671      4.248475
  H      -4.339467      3.071975      9.068263
  H      -4.059095      4.160161      7.682202
  H      -3.194498      1.249146      8.064272
  H      -2.103687      2.622982      7.751789
  C      -3.203601      5.516348     -0.331400
  C      -3.506651      4.359866      0.590877
  O      -2.632916      3.883841      1.314581
  C      -4.895973      3.811572      0.612007
  C      -5.957736      4.383919     -0.107644
  C      -7.236273      3.836384     -0.027235
  C      -7.443645      2.706863      0.758409
  F      -8.695205      2.200892      0.818712
  C      -6.417311      2.110785      1.506695
  C      -6.589203      0.850212      2.301637
  O      -7.245064     -0.109176      1.887759
  N      -5.846031      0.856498      3.468089
  C      -5.556399     -0.293403      4.135417
  C      -5.149892      2.690887      1.411950
  C      -5.791959     10.107654     -2.226277
  C      -6.193990      8.978821     -1.302111
  O      -7.087366      8.195848     -1.616472
  C      -5.465481      8.826144     -0.007084
  C      -4.307185      9.560769      0.301281
  C      -3.636138      9.342148      1.500468
  C      -4.115851      8.377761      2.384098
  F      -3.441734      8.212218      3.541699
  C      -5.272210      7.627643      2.121872
  C      -5.831609      6.543101      3.003357
  O      -7.057626      6.398517      3.079741
  N      -4.869194      5.758310      3.606622
  C      -5.251678      4.532344      3.907846
  C      -5.939644      7.892209      0.922784
  C     -11.692129     -3.565561      3.771505
  C     -10.834270     -2.981063      4.871881
  O     -10.581022     -3.629084      5.884255
  C     -10.300026     -1.595849      4.696341
  C     -10.511744     -0.848297      3.525373
  C      -9.975495      0.427434      3.394057
  C      -9.218655      0.946979      4.437175
  F      -8.706440      2.192847      4.284380
  C      -9.000920      0.250578      5.633309
  C      -8.296936      0.816038      6.824390
  O      -8.730900      0.592565      7.961963
  N      -7.156209      1.554993      6.592259
  C      -6.570402      2.197227      7.653652
  C      -9.564752     -1.024408      5.741175
  H      -3.831709      6.385132     -0.083847
  H      -2.147810      5.790221     -0.232514
  H      -3.425503      5.249078     -1.375192
  H      -5.803308      5.268577     -0.726052
  H      -8.078261      4.278054     -0.559356
  H      -5.982810     -1.281817      3.921766
  H      -4.325090      2.259306      1.977523
  H      -5.829066     11.077783     -1.708166
  H      -4.756769      9.967187     -2.576030
  H      -6.464459     10.121744     -3.090547
  H      -3.918655     10.303963     -0.395279
  H      -2.742331      9.906813      1.767544
  H      -6.248060      4.162024      3.615302
  H      -6.850780      7.335728      0.700435
  H     -12.004035     -4.575494      4.057899
  H     -11.135297     -3.607778      2.822948
  H     -12.580689     -2.939956      3.596284
  H     -11.091692     -1.261914      2.700514
  H     -10.113920      1.019604      2.491019
  H      -7.035761      2.303240      8.640155
  H      -9.431084     -1.587238      6.665859
86
Coordinates from ORCA-job orca E -6614.065890661038
  N      -4.851326      0.033873      5.184442
  Mo     -5.353176      1.961079      5.313979
  N      -5.395129      2.603154      7.278441
  C      -4.236762      3.104537      7.955142
  C      -3.100236      2.177877      7.500605
  N      -3.158147      1.836464      6.029695
  C      -2.651690      0.430579      5.841420
  C      -3.806955     -0.576485      5.955628
  C      -2.353934      2.788136      5.193211
  C      -3.130591      4.060222      4.924649
  N      -4.484088      3.649403      4.542424
  H      -3.491922     -1.550777      5.548942
  H      -4.126438     -0.717627      7.000466
  H      -2.242770      0.366727      4.825650
  H      -1.841978      0.219480      6.557302
  H      -3.159585      4.736042      5.794848
  H      -2.662790      4.623688      4.103142
  H      -1.379760      2.990485      5.668211
  H      -2.174452      2.288875      4.232067
  H      -4.330413      3.067569      9.052877
  H      -4.047156      4.148166      7.662131
  H      -3.210292      1.232212      8.047475
  H      -2.110325      2.599333      7.735545
  C      -3.174629      5.531040     -0.312817
  C      -3.482841      4.365324      0.596273
  O      -2.611526      3.877795      1.316171
  C      -4.873181      3.818009      0.604836
  C      -5.930161      4.394711     -0.117766
  C      -7.210761      3.850966     -0.044881
  C      -7.424209      2.719753      0.735874
  F      -8.677425      2.218190      0.789493
  C      -6.402228      2.117150      1.485092
  C      -6.579603      0.851526      2.271763
  O      -7.228799     -0.106443      1.845315
  N      -5.849873      0.851934      3.448831
  C      -5.533869     -0.303670      4.090660
  C      -5.133275      2.693489      1.397605
  C      -5.790544     10.119684     -2.222209
  C      -6.190523      8.982411     -1.308063
  O      -7.074484      8.193433     -1.634271
  C      -5.473497      8.830710     -0.006574
  C      -4.324148      9.573302      0.315836
  C      -3.663655      9.355489      1.520397
  C      -4.143983      8.383377      2.395219
  F      -3.478597      8.217382      3.557897
  C      -5.292219      7.626301      2.119743
  C      -5.849305      6.535287      2.993879
  O      -7.075600      6.382220      3.060512
  N      -4.885743      5.752759      3.594914
  C      -5.261593      4.526248      3.897697
  C      -5.950081      7.890354      0.915362
  C     -11.682483     -3.572075      3.808267
  C     -10.855768     -2.969651      4.922622
  O     -10.640131     -3.597344      5.956268
  C     -10.305576     -1.591977      4.734219
  C     -10.475438     -0.868117      3.541471
  C      -9.926564      0.401506      3.400374
  C      -9.199434      0.938184      4.456115
  F      -8.676689      2.177943      4.291777
  C      -9.020129      0.263383      5.672182
  C      -8.336608      0.844962      6.867735
  O      -8.790367      0.648656      8.002154
  N      -7.187552      1.566819      6.630433
  C      -6.578753      2.210986      7.672914
  C      -9.596628     -1.004495      5.788411
  H      -3.804521      6.396801     -0.059884
  H      -2.119401      5.802500     -0.206178
  H      -3.389668      5.274423     -1.361627
  H      -5.770438      5.281293     -0.731736
  H      -8.049254      4.297710     -0.579498
  H      -5.902200     -1.303105      3.824221
  H      -4.311042      2.257100      1.962831
  H      -5.843407     11.085739     -1.699146
  H      -4.751573      9.992426     -2.563046
  H      -6.455472     10.131024     -3.092305
  H      -3.934877     10.322496     -0.374121
  H      -2.776559      9.926050      1.797081
  H      -6.256657      4.147715      3.610051
  H      -6.855062      7.327945      0.683066
  H     -12.011927     -4.572627      4.107192
  H     -11.095055     -3.640834      2.880011
  H     -12.559437     -2.944338      3.588796
  H     -11.032887     -1.294814      2.707805
  H     -10.031387      0.976040      2.481947
  H      -7.030648      2.332101      8.664447
  H      -9.492537     -1.550322      6.726415
86
Coordinates from ORCA-job orca E -6614.066937851315
  N      -4.921316      0.033128      5.206909
  Mo     -5.397731      1.976186      5.333370
  N      -5.395197      2.627095      7.293870
  C      -4.221411      3.114012      7.953643
  C      -3.105085      2.169282      7.483711
  N      -3.188666      1.824498      6.015277
  C      -2.702705      0.413033      5.822017
  C      -3.866778     -0.579523      5.963027
  C      -2.384881      2.762682      5.164488
  C      -3.148431      4.043048      4.902830
  N      -4.510022      3.646708      4.538805
  H      -3.569912     -1.560842      5.559492
  H      -4.168150     -0.706758      7.014649
  H      -2.313430      0.340200      4.799140
  H      -1.882432      0.194379      6.523747
  H      -3.158515      4.720572      5.771979
  H      -2.684072      4.599223      4.074746
  H      -1.401857      2.954019      5.625032
  H      -2.225340      2.258423      4.202539
  H      -4.299295      3.078948      9.052708
  H      -4.021372      4.154921      7.657460
  H      -3.220942      1.226354      8.034023
  H      -2.106361      2.577243      7.704596
  C      -3.178656      5.513695     -0.284430
  C      -3.500988      4.358507      0.633375
  O      -2.637506      3.869663      1.362419
  C      -4.891984      3.813885      0.628211
  C      -5.939902      4.391544     -0.107047
  C      -7.223301      3.853531     -0.044509
  C      -7.448162      2.725827      0.737472
  F      -8.703421      2.229671      0.782435
  C      -6.435690      2.121082      1.496841
  C      -6.624203      0.858174      2.284209
  O      -7.264071     -0.101619      1.849357
  N      -5.905569      0.858721      3.469024
  C      -5.572436     -0.301465      4.092960
  C      -5.163745      2.692260      1.421353
  C      -5.764733     10.126018     -2.228367
  C      -6.172427      8.989953     -1.317069
  O      -7.063247      8.208757     -1.644099
  C      -5.460055      8.833078     -0.013809
  C      -4.306633      9.567691      0.311528
  C      -3.650221      9.344504      1.517248
  C      -4.139145      8.374741      2.390007
  F      -3.478457      8.204280      3.554602
  C      -5.291913      7.625504      2.111386
  C      -5.857451      6.537156      2.984159
  O      -7.084768      6.397561      3.059688
  N      -4.898095      5.747957      3.583137
  C      -5.284009      4.527467      3.895702
  C      -5.945394      7.895297      0.906396
  C     -11.582822     -3.589182      3.791953
  C     -10.761695     -2.979289      4.906407
  O     -10.522198     -3.613245      5.930978
  C     -10.246592     -1.586405      4.729038
  C     -10.441801     -0.854303      3.545192
  C      -9.925600      0.430003      3.414777
  C      -9.204373      0.973082      4.471521
  F      -8.714334      2.227727      4.317514
  C      -9.001357      0.290136      5.679415
  C      -8.329806      0.876682      6.879963
  O      -8.778631      0.660012      8.012050
  N      -7.182552      1.602788      6.649893
  C      -6.572061      2.234733      7.699791
  C      -9.546524     -0.992156      5.785255
  H      -3.805021      6.385152     -0.042869
  H      -2.122737      5.779681     -0.173005
  H      -3.388012      5.249638     -1.332794
  H      -5.771100      5.275432     -0.722014
  H      -8.055265      4.302609     -0.587843
  H      -5.901133     -1.304348      3.789754
  H      -4.348833      2.255531      1.997226
  H      -5.812384     11.091172     -1.703628
  H      -4.726328      9.993212     -2.567637
  H      -6.428185     10.142744     -3.099420
  H      -3.911001     10.314816     -0.376876
  H      -2.760234      9.909501      1.796690
  H      -6.285745      4.157056      3.620187
  H      -6.853625      7.339060      0.671813
  H     -11.886731     -4.600081      4.082903
  H     -11.001182     -3.635060      2.858626
  H     -12.475683     -2.979881      3.585389
  H     -10.993704     -1.285545      2.710345
  H     -10.052038      1.011866      2.503527
  H      -7.017913      2.346876      8.694627
  H      -9.425118     -1.544439      6.717358
86
Coordinates from ORCA-job orca E -6614.067806408301
  N      -4.953482      0.026273      5.219640
  Mo     -5.417053      1.983367      5.339187
  N      -5.398307      2.638228      7.295685
  C      -4.218214      3.117392      7.950183
  C      -3.111517      2.162914      7.477239
  N      -3.203017      1.818067      6.009837
  C      -2.725946      0.404265      5.815753
  C      -3.892994     -0.582578      5.971451
  C      -2.397348      2.750235      5.153626
  C      -3.154419      4.033903      4.890256
  N      -4.518679      3.642881      4.532167
  H      -3.602584     -1.568577      5.574510
  H      -4.187405     -0.699084      7.026186
  H      -2.345976      0.326131      4.789816
  H      -1.900670      0.183207      6.511127
  H      -3.157787      4.714054      5.757658
  H      -2.689296      4.584515      4.058985
  H      -1.411529      2.937204      5.610554
  H      -2.243832      2.243025      4.192256
  H      -4.291763      3.084702      9.049742
  H      -4.011563      4.156455      7.652458
  H      -3.233967      1.220766      8.027569
  H      -2.108715      2.562555      7.696145
  C      -3.173446      5.524144     -0.280007
  C      -3.489255      4.357341      0.625196
  O      -2.623049      3.865886      1.349188
  C      -4.880056      3.813976      0.624739
  C      -5.931017      4.396514     -0.102689
  C      -7.214799      3.860251     -0.036407
  C      -7.437706      2.729790      0.742392
  F      -8.692713      2.233613      0.792009
  C      -6.422383      2.120361      1.493544
  C      -6.608383      0.852379      2.272488
  O      -7.247501     -0.104864      1.832301
  N      -5.911343      0.854659      3.470965
  C      -5.560286     -0.306011      4.081258
  C      -5.149437      2.689394      1.414802
  C      -5.760813     10.133642     -2.228973
  C      -6.169371      8.994253     -1.322132
  O      -7.058067      8.212639     -1.653777
  C      -5.461499      8.835212     -0.016566
  C      -4.309401      9.569366      0.314215
  C      -3.656980      9.344190      1.522106
  C      -4.149077      8.373049      2.391437
  F      -3.492704      8.200108      3.558203
  C      -5.300405      7.623626      2.106696
  C      -5.867638      6.532274      2.975034
  O      -7.094580      6.398318      3.058405
  N      -4.907587      5.742861      3.573493
  C      -5.294054      4.523814      3.890570
  C      -5.949672      7.895305      0.900025
  C     -11.568990     -3.592015      3.800496
  C     -10.755377     -2.977124      4.917798
  O     -10.519908     -3.607892      5.945288
  C     -10.241430     -1.584175      4.738884
  C     -10.431849     -0.856278      3.552258
  C      -9.917519      0.428782      3.421163
  C      -9.202602      0.976561      4.479727
  F      -8.714128      2.232577      4.324157
  C      -9.003732      0.297498      5.690152
  C      -8.334605      0.887241      6.891824
  O      -8.785925      0.673867      8.022976
  N      -7.185543      1.610069      6.661427
  C      -6.571560      2.242027      7.710280
  C      -9.547252     -0.985306      5.796669
  H      -3.802244      6.390924     -0.027281
  H      -2.117886      5.792676     -0.168741
  H      -3.384475      5.270550     -1.330103
  H      -5.763737      5.282214     -0.715607
  H      -8.048164      4.312666     -0.574139
  H      -5.831796     -1.310796      3.732689
  H      -4.332208      2.249040      1.984600
  H      -5.812736     11.097483     -1.701461
  H      -4.720378     10.004186     -2.564697
  H      -6.420878     10.151270     -3.102626
  H      -3.911756     10.317861     -0.371337
  H      -2.768234      9.908902      1.805792
  H      -6.297485      4.152729      3.621028
  H      -6.857034      7.339404      0.661290
  H     -11.874285     -4.601969      4.093645
  H     -10.981102     -3.641706      2.871172
  H     -12.460826     -2.984153      3.585271
  H     -10.978015     -1.291120      2.715539
  H     -10.041310      1.007924      2.507472
  H      -7.009064      2.350662      8.708807
  H      -9.429079     -1.534723      6.731388
86
Coordinates from ORCA-job orca E -6614.068549267321
  N      -4.977642      0.018265      5.228712
  Mo     -5.429355      1.989383      5.347439
  N      -5.390223      2.637534      7.300789
  C      -4.202541      3.106477      7.949619
  C      -3.106170      2.147746      7.464781
  N      -3.211759      1.811921      5.996650
  C      -2.740154      0.397846      5.793770
  C      -3.906066     -0.586929      5.968883
  C      -2.409359      2.744766      5.137029
  C      -3.164797      4.031269      4.881048
  N      -4.532287      3.643461      4.531555
  H      -3.621542     -1.575860      5.574779
  H      -4.187962     -0.697014      7.027648
  H      -2.376786      0.319268      4.761865
  H      -1.904269      0.174811      6.476002
  H      -3.160443      4.709305      5.750255
  H      -2.703422      4.581622      4.047593
  H      -1.420026      2.927246      5.588160
  H      -2.264118      2.239897      4.173175
  H      -4.269123      3.070317      9.049538
  H      -3.992231      4.145674      7.655352
  H      -3.231739      1.202786      8.009576
  H      -2.098853      2.538537      7.679393
  C      -3.162133      5.536679     -0.256199
  C      -3.478642      4.366505      0.643993
  O      -2.614306      3.875027      1.370114
  C      -4.866569      3.816657      0.632052
  C      -5.914509      4.397010     -0.101826
  C      -7.197587      3.857986     -0.044200
  C      -7.422569      2.726603      0.732714
  F      -8.676384      2.226759      0.776175
  C      -6.410264      2.119681      1.489708
  C      -6.599841      0.851857      2.267013
  O      -7.222222     -0.110829      1.815707
  N      -5.918288      0.854438      3.475111
  C      -5.547034     -0.304732      4.070780
  C      -5.137936      2.690677      1.419446
  C      -5.761495     10.091356     -2.244825
  C      -6.172595      8.959936     -1.329530
  O      -7.053597      8.169411     -1.661059
  C      -5.473393      8.816042     -0.017528
  C      -4.326320      9.557526      0.314208
  C      -3.681749      9.346791      1.529189
  C      -4.176782      8.382397      2.404404
  F      -3.529656      8.223468      3.578130
  C      -5.323000      7.625708      2.118209
  C      -5.890941      6.539120      2.992360
  O      -7.116943      6.401811      3.075420
  N      -4.928267      5.747223      3.585084
  C      -5.313461      4.527489      3.900379
  C      -5.964715      7.882988      0.904648
  C     -11.558276     -3.567730      3.783129
  C     -10.752691     -2.957672      4.908928
  O     -10.523420     -3.593303      5.934695
  C     -10.238979     -1.563647      4.740093
  C     -10.423781     -0.829630      3.555976
  C      -9.911282      0.457114      3.435118
  C      -9.202591      0.999862      4.500354
  F      -8.717190      2.259018      4.355314
  C      -9.007643      0.314478      5.707173
  C      -8.337012      0.896328      6.912778
  O      -8.786291      0.676229      8.043016
  N      -7.183321      1.611884      6.683176
  C      -6.558559      2.236310      7.729782
  C      -9.550596     -0.969408      5.804291
  H      -3.796946      6.399995     -0.007018
  H      -2.108690      5.810153     -0.137035
  H      -3.363896      5.282975     -1.308053
  H      -5.745640      5.283286     -0.713535
  H      -8.028604      4.308903     -0.586636
  H      -5.758505     -1.306226      3.674273
  H      -4.323842      2.252508      1.995398
  H      -5.822782     11.060270     -1.727760
  H      -4.717180      9.963859     -2.569466
  H      -6.413286     10.096613     -3.124793
  H      -3.926433     10.300734     -0.375901
  H      -2.797497      9.917902      1.814052
  H      -6.318793      4.155996      3.638079
  H      -6.868331      7.321517      0.664671
  H     -11.866705     -4.578478      4.070266
  H     -10.963009     -3.614710      2.858385
  H     -12.447967     -2.958524      3.562769
  H     -10.964369     -1.260707      2.713684
  H     -10.033135      1.041573      2.524449
  H      -6.977792      2.337729      8.736631
  H      -9.435295     -1.523271      6.736766
86
Coordinates from ORCA-job orca E -6614.069056630613
  N      -4.990236      0.003330      5.242542
  Mo     -5.435822      1.987801      5.345980
  N      -5.384431      2.638395      7.291773
  C      -4.193295      3.104855      7.937050
  C      -3.101864      2.144897      7.446607
  N      -3.218649      1.811625      5.978184
  C      -2.745104      0.398553      5.773584
  C      -3.904597     -0.588767      5.974378
  C      -2.421124      2.745728      5.114007
  C      -3.181337      4.029837      4.858096
  N      -4.549599      3.636227      4.514616
  H      -3.621099     -1.581556      5.589353
  H      -4.173716     -0.687816      7.037387
  H      -2.400298      0.316132      4.735565
  H      -1.895909      0.182195      6.441639
  H      -3.175724      4.709349      5.726282
  H      -2.724352      4.578659      4.021152
  H      -1.430601      2.930833      5.561708
  H      -2.278489      2.239845      4.150178
  H      -4.256845      3.069711      9.037139
  H      -3.983040      4.143818      7.642039
  H      -3.227082      1.199149      7.990142
  H      -2.091547      2.531348      7.655253
  C      -3.133044      5.537536     -0.224081
  C      -3.451352      4.361762      0.667550
  O      -2.589302      3.868142      1.394694
  C      -4.836352      3.805477      0.642783
  C      -5.881677      4.385048     -0.095611
  C      -7.162559      3.839405     -0.051310
  C      -7.388144      2.702320      0.717530
  F      -8.639572      2.195450      0.749663
  C      -6.378232      2.097261      1.479628
  C      -6.567968      0.827502      2.253491
  O      -7.175236     -0.140412      1.793377
  N      -5.909641      0.836598      3.474652
  C      -5.521804     -0.314556      4.068690
  C      -5.108189      2.674852      1.422955
  C      -5.770723     10.117187     -2.237683
  C      -6.181219      8.975077     -1.335183
  O      -7.057380      8.184156     -1.678095
  C      -5.492210      8.825526     -0.018275
  C      -4.350235      9.568697      0.327723
  C      -3.714088      9.351867      1.546428
  C      -4.213187      8.380406      2.411270
  F      -3.576333      8.214672      3.589554
  C      -5.354048      7.621627      2.110231
  C      -5.922281      6.524955      2.971352
  O      -7.147219      6.393685      3.066565
  N      -4.955913      5.737854      3.567635
  C      -5.337003      4.517397      3.886155
  C      -5.987494      7.884353      0.893611
  C     -11.597053     -3.543500      3.803154
  C     -10.797431     -2.934145      4.933703
  O     -10.594212     -3.561387      5.969953
  C     -10.258272     -1.550935      4.756739
  C     -10.414808     -0.827051      3.561897
  C      -9.879885      0.449881      3.434244
  C      -9.176738      0.992406      4.503163
  F      -8.666749      2.241806      4.351412
  C      -9.008353      0.317657      5.718839
  C      -8.336072      0.898884      6.924152
  O      -8.801092      0.706015      8.053189
  N      -7.177216      1.604899      6.693433
  C      -6.549077      2.234770      7.734283
  C      -9.573828     -0.956253      5.823172
  H      -3.772175      6.397927      0.023707
  H      -2.081141      5.814067     -0.096286
  H      -3.326316      5.286679     -1.278015
  H      -5.712921      5.275396     -0.701509
  H      -7.991513      4.289027     -0.597712
  H      -5.671869     -1.310984      3.632383
  H      -4.297598      2.238239      2.004696
  H      -5.840684     11.081366     -1.712326
  H      -4.723062      9.998509     -2.556064
  H      -6.416167     10.127051     -3.122275
  H      -3.947107     10.317419     -0.354382
  H      -2.833890      9.923479      1.842263
  H      -6.341759      4.141711      3.627859
  H      -6.886349      7.320617      0.641396
  H     -11.929118     -4.544459      4.098214
  H     -10.988228     -3.613724      2.888781
  H     -12.471554     -2.920720      3.560821
  H     -10.950427     -1.258786      2.716711
  H      -9.981886      1.026123      2.516019
  H      -6.952076      2.336842      8.747419
  H      -9.478602     -1.500974      6.763361
86
Coordinates from ORCA-job orca E -6614.069398095952
  N      -5.014095     -0.009573      5.252361
  Mo     -5.444569      1.989201      5.354708
  N      -5.374936      2.629074      7.299892
  C      -4.177210      3.081366      7.943185
  C      -3.095791      2.118644      7.436964
  N      -3.227342      1.800340      5.965663
  C      -2.757912      0.388413      5.746067
  C      -3.914120     -0.597444      5.967514
  C      -2.431166      2.740340      5.106153
  C      -3.191711      4.026738      4.863212
  N      -4.561930      3.635545      4.521224
  H      -3.636983     -1.592200      5.582738
  H      -4.167075     -0.692154      7.034674
  H      -2.435617      0.309439      4.700331
  H      -1.894313      0.170184      6.394795
  H      -3.183431      4.699026      5.736780
  H      -2.737245      4.581038      4.028762
  H      -1.439401      2.920698      5.552067
  H      -2.292022      2.241694      4.138029
  H      -4.236517      3.037912      9.043063
  H      -3.961441      4.121445      7.655369
  H      -3.223609      1.168840      7.972626
  H      -2.080554      2.494703      7.639575
  C      -3.122744      5.567173     -0.197856
  C      -3.434569      4.373812      0.672683
  O      -2.571924      3.876862      1.396989
  C      -4.819604      3.817273      0.647197
  C      -5.865771      4.400148     -0.087208
  C      -7.146320      3.853624     -0.045286
  C      -7.370527      2.712374      0.717630
  F      -8.620780      2.202593      0.745778
  C      -6.359934      2.104652      1.476557
  C      -6.548939      0.830202      2.242937
  O      -7.149334     -0.137500      1.773337
  N      -5.912865      0.839865      3.475800
  C      -5.514517     -0.310164      4.061626
  C      -5.090467      2.683356      1.422744
  C      -5.784428     10.047716     -2.259173
  C      -6.191088      8.917373     -1.340534
  O      -7.058053      8.113275     -1.675941
  C      -5.505815      8.792266     -0.019285
  C      -4.371123      9.549025      0.320136
  C      -3.739265      9.356712      1.545182
  C      -4.234933      8.395471      2.423100
  F      -3.603879      8.254079      3.607598
  C      -5.368495      7.623311      2.128587
  C      -5.935090      6.538602      3.005863
  O      -7.159139      6.392072      3.084765
  N      -4.966440      5.746351      3.593455
  C      -5.348381      4.523213      3.900698
  C      -5.998336      7.861836      0.905109
  C     -11.587740     -3.520320      3.790760
  C     -10.799156     -2.909247      4.928158
  O     -10.604774     -3.535402      5.966794
  C     -10.258705     -1.525998      4.754582
  C     -10.406278     -0.802669      3.557981
  C      -9.870245      0.474118      3.433071
  C      -9.174459      1.016526      4.506546
  F      -8.661562      2.265533      4.357902
  C      -9.014308      0.342271      5.723548
  C      -8.346898      0.922802      6.931271
  O      -8.809690      0.720529      8.059633
  N      -7.178223      1.614222      6.707364
  C      -6.538985      2.230132      7.751477
  C      -9.581323     -0.931264      5.825341
  H      -3.765975      6.420088      0.064891
  H      -2.072514      5.847152     -0.065249
  H      -3.315172      5.333449     -1.256023
  H      -5.697838      5.292716     -0.689814
  H      -7.975860      4.304779     -0.589851
  H      -5.618380     -1.295165      3.586328
  H      -4.279723      2.243855      2.001914
  H      -5.863702     11.019563     -1.749703
  H      -4.734393      9.931761     -2.570102
  H      -6.425077     10.038937     -3.147205
  H      -3.970455     10.290042     -0.371678
  H      -2.865184      9.940073      1.836436
  H      -6.354916      4.152648      3.641523
  H      -6.893003      7.289288      0.657783
  H     -11.924258     -4.520066      4.084741
  H     -10.969074     -3.593710      2.883189
  H     -12.458674     -2.897039      3.537457
  H     -10.935711     -1.234909      2.709242
  H      -9.967315      1.049613      2.513764
  H      -6.929126      2.327872      8.769636
  H      -9.491951     -1.475176      6.766395
86
Coordinates from ORCA-job orca E -6614.069640559371
  N      -5.024898     -0.029899      5.265746
  Mo     -5.451473      1.980446      5.366705
  N      -5.360213      2.621713      7.311970
  C      -4.154197      3.064799      7.945919
  C      -3.080152      2.101132      7.423297
  N      -3.227288      1.792822      5.950736
  C      -2.757304      0.384140      5.716335
  C      -3.904750     -0.604723      5.962057
  C      -2.439748      2.741201      5.092278
  C      -3.207961      4.024703      4.861265
  N      -4.577587      3.627127      4.523467
  H      -3.629968     -1.600585      5.578138
  H      -4.136844     -0.693523      7.034276
  H      -2.459403      0.308484      4.662913
  H      -1.877463      0.168198      6.343745
  H      -3.199749      4.692048      5.738345
  H      -2.760600      4.586096      4.027877
  H      -1.446592      2.924077      5.533601
  H      -2.302501      2.248566      4.120841
  H      -4.204167      3.015726      9.045902
  H      -3.935638      4.105209      7.661104
  H      -3.204561      1.149036      7.955595
  H      -2.061692      2.473212      7.615897
  C      -3.080130      5.561218     -0.145412
  C      -3.400259      4.361694      0.713549
  O      -2.541791      3.852515      1.434335
  C      -4.784034      3.801919      0.666566
  C      -5.820438      4.383431     -0.081774
  C      -7.100881      3.834955     -0.058090
  C      -7.333614      2.692904      0.700815
  F      -8.583341      2.180984      0.710574
  C      -6.332861      2.086966      1.474045
  C      -6.531399      0.814186      2.241428
  O      -7.112274     -0.159246      1.759692
  N      -5.914290      0.827974      3.484208
  C      -5.497863     -0.319995      4.060967
  C      -5.064004      2.666943      1.437401
  C      -5.832115     10.032692     -2.260812
  C      -6.233974      8.900806     -1.342121
  O      -7.092060      8.088382     -1.680829
  C      -5.548226      8.778867     -0.020892
  C      -4.418978      9.543067      0.319921
  C      -3.787050      9.354069      1.545153
  C      -4.276872      8.388764      2.422056
  F      -3.644435      8.248735      3.605961
  C      -5.404805      7.609325      2.126374
  C      -5.963875      6.519917      3.002437
  O      -7.187759      6.369873      3.084942
  N      -4.990936      5.735690      3.593265
  C      -5.367032      4.511146      3.902584
  C      -6.035197      7.844378      0.902442
  C     -11.608045     -3.464809      3.773194
  C     -10.828405     -2.859905      4.919878
  O     -10.654731     -3.485937      5.962239
  C     -10.268478     -1.483959      4.750503
  C     -10.391861     -0.761711      3.550700
  C      -9.837256      0.507621      3.428972
  C      -9.147441      1.042814      4.509635
  F      -8.615425      2.284553      4.364626
  C      -9.010872      0.368890      5.730358
  C      -8.346845      0.942573      6.942424
  O      -8.825138      0.756762      8.067426
  N      -7.171583      1.623447      6.725906
  C      -6.525526      2.235261      7.771103
  C      -9.596232     -0.896410      5.828562
  H      -3.720820      6.414114      0.123722
  H      -2.029477      5.835476     -0.006016
  H      -3.269809      5.339071     -1.206825
  H      -5.645561      5.277255     -0.680644
  H      -7.923431      4.285375     -0.613801
  H      -5.566085     -1.296239      3.560011
  H      -4.260865      2.229126      2.028677
  H      -5.919177     11.004299     -1.752778
  H      -4.780771      9.923381     -2.568766
  H      -6.470360     10.018789     -3.150499
  H      -4.022450     10.287346     -0.371151
  H      -2.916631      9.942400      1.836947
  H      -6.371829      4.137044      3.641772
  H      -6.925612      7.266071      0.653469
  H     -11.962084     -4.458914      4.065667
  H     -10.976547     -3.549922      2.875542
  H     -12.466642     -2.831071      3.504318
  H     -10.917051     -1.188897      2.696774
  H      -9.915759      1.081728      2.507238
  H      -6.913755      2.338057      8.789192
  H      -9.524593     -1.439996      6.771170
86
Coordinates from ORCA-job orca E -6614.069821962035
  N      -5.029333     -0.052978      5.273596
  Mo     -5.450702      1.966664      5.373737
  N      -5.344080      2.606799      7.320276
  C      -4.131508      3.039045      7.949280
  C      -3.065568      2.075636      7.411099
  N      -3.224930      1.781421      5.936485
  C      -2.754619      0.375714      5.685707
  C      -3.892555     -0.618332      5.952705
  C      -2.444532      2.741451      5.083061
  C      -3.221978      4.021717      4.862990
  N      -4.589968      3.616297      4.523932
  H      -3.618068     -1.614313      5.568549
  H      -4.107579     -0.704840      7.028433
  H      -2.480523      0.306285      4.625200
  H      -1.859241      0.160702      6.291336
  H      -3.217294      4.683283      5.744399
  H      -2.779819      4.591805      4.032742
  H      -1.451757      2.927378      5.524240
  H      -2.304714      2.257462      4.107566
  H      -4.174887      2.980911      9.049060
  H      -3.908752      4.080376      7.671306
  H      -3.188559      1.119789      7.936764
  H      -2.044050      2.442461      7.597193
  C      -3.026413      5.567867     -0.073195
  C      -3.348720      4.342572      0.747233
  O      -2.492152      3.811520      1.454437
  C      -4.735074      3.791011      0.688408
  C      -5.765282      4.386084     -0.057506
  C      -7.048246      3.843415     -0.046017
  C      -7.290560      2.695125      0.700455
  F      -8.543159      2.189979      0.698930
  C      -6.297049      2.077636      1.473851
  C      -6.507149      0.802860      2.235333
  O      -7.081461     -0.168760      1.743563
  N      -5.908769      0.814477      3.487882
  C      -5.483107     -0.330313      4.059703
  C      -5.024563      2.650605      1.447514
  C      -5.894329     10.010469     -2.271187
  C      -6.276027      8.866333     -1.358445
  O      -7.129882      8.049109     -1.695437
  C      -5.593692      8.754451     -0.034438
  C      -4.475047      9.532822      0.310118
  C      -3.844478      9.351402      1.537148
  C      -4.325573      8.380585      2.412769
  F      -3.693793      8.247133      3.597961
  C      -5.443745      7.588083      2.114165
  C      -5.992397      6.492368      2.988893
  O      -7.215419      6.333840      3.073317
  N      -5.014321      5.721304      3.587189
  C      -5.382268      4.494286      3.898599
  C      -6.072529      7.814776      0.887628
  C     -11.630073     -3.410651      3.759535
  C     -10.862654     -2.808195      4.915667
  O     -10.716349     -3.428666      5.965454
  C     -10.283193     -1.439654      4.747649
  C     -10.379972     -0.722353      3.542580
  C      -9.807633      0.539449      3.422090
  C      -9.125826      1.071052      4.509647
  F      -8.578465      2.306911      4.366403
  C      -9.013851      0.401046      5.735188
  C      -8.350892      0.968674      6.950300
  O      -8.838916      0.794014      8.073675
  N      -7.167301      1.633881      6.738540
  C      -6.514280      2.241901      7.782532
  C      -9.617972     -0.855598      5.832002
  H      -3.661606      6.414146      0.228134
  H      -1.973513      5.832044      0.070467
  H      -3.222137      5.382917     -1.140335
  H      -5.583440      5.285993     -0.645108
  H      -7.865855      4.303599     -0.601014
  H      -5.529737     -1.299629      3.542301
  H      -4.227069      2.204123      2.039692
  H      -5.993672     10.977911     -1.756874
  H      -4.842544      9.918103     -2.584093
  H      -6.536080      9.992885     -3.158343
  H      -4.085044     10.281342     -0.379868
  H      -2.981205      9.949257      1.830909
  H      -6.382791      4.113994      3.631796
  H      -6.954037      7.224658      0.634691
  H     -12.004297     -4.396944      4.053272
  H     -10.982868     -3.512662      2.874869
  H     -12.473769     -2.766476      3.469058
  H     -10.899407     -1.146979      2.683785
  H      -9.867468      1.109976      2.496595
  H      -6.903335      2.356133      8.799031
  H      -9.564926     -1.396130      6.777583
86
Coordinates from ORCA-job orca E -6614.069972351333
  N      -5.030880     -0.078531      5.283202
  Mo     -5.448682      1.950394      5.376627
  N      -5.326721      2.593499      7.324274
  C      -4.109277      3.018165      7.948065
  C      -3.051754      2.055543      7.394804
  N      -3.223172      1.773728      5.919104
  C      -2.750521      0.371639      5.652683
  C      -3.875190     -0.630516      5.944146
  C      -2.452297      2.747097      5.071146
  C      -3.243202      4.021493      4.861019
  N      -4.607409      3.604310      4.517295
  H      -3.597936     -1.626314      5.560917
  H      -4.071997     -0.714569      7.023213
  H      -2.502766      0.308667      4.584988
  H      -1.838061      0.159702      6.233850
  H      -3.246206      4.676467      5.747050
  H      -2.806602      4.602528      4.035642
  H      -1.461760      2.939209      5.514082
  H      -2.306437      2.272591      4.091856
  H      -4.145645      2.950277      9.047489
  H      -3.883769      4.060833      7.677160
  H      -3.171896      1.096342      7.914528
  H      -2.027748      2.418630      7.573520
  C      -3.004738      5.577699     -0.024419
  C      -3.316483      4.328494      0.763186
  O      -2.455104      3.784747      1.455130
  C      -4.698924      3.768793      0.690290
  C      -5.724979      4.359953     -0.064107
  C      -7.006240      3.813492     -0.062878
  C      -7.250548      2.665501      0.682984
  F      -8.501037      2.155057      0.669800
  C      -6.261589      2.051519      1.464385
  C      -6.475951      0.777139      2.225151
  O      -7.047934     -0.194053      1.731466
  N      -5.900532      0.794772      3.489427
  C      -5.464753     -0.344025      4.059471
  C      -4.990596      2.627468      1.447319
  C      -5.908066     10.021553     -2.266705
  C      -6.291286      8.870507     -1.363610
  O      -7.119821      8.036610     -1.722740
  C      -5.622265      8.757180     -0.033115
  C      -4.519186      9.548877      0.330686
  C      -3.901239      9.366907      1.563804
  C      -4.378166      8.381587      2.425653
  F      -3.757265      8.247098      3.616546
  C      -5.480683      7.574871      2.107566
  C      -6.023853      6.464692      2.967455
  O      -7.246373      6.289593      3.035401
  N      -5.043935      5.704754      3.574658
  C      -5.401077      4.472277      3.880542
  C      -6.097860      7.802731      0.875354
  C     -11.656276     -3.372732      3.776526
  C     -10.905685     -2.761671      4.939007
  O     -10.785847     -3.368639      5.999885
  C     -10.303262     -1.403967      4.761176
  C     -10.371231     -0.702167      3.545106
  C      -9.779471      0.549899      3.416115
  C      -9.106072      1.085996      4.506553
  F      -8.541381      2.313125      4.355258
  C      -9.019157      0.429807      5.742038
  C      -8.356336      0.999947      6.955861
  O      -8.852529      0.842890      8.078666
  N      -7.164055      1.647678      6.744160
  C      -6.504444      2.257327      7.785221
  C      -9.643938     -0.815844      5.847032
  H      -3.640929      6.411145      0.309456
  H      -1.951857      5.841584      0.118893
  H      -3.208582      5.426094     -1.095339
  H      -5.541161      5.260784     -0.649352
  H      -7.820835      4.270784     -0.624925
  H      -5.494143     -1.309286      3.531614
  H      -4.196085      2.184304      2.046369
  H      -6.029360     10.986102     -1.752247
  H      -4.849956      9.943670     -2.561097
  H      -6.533765      9.997524     -3.165092
  H      -4.131963     10.308716     -0.348523
  H      -3.050069      9.974553      1.872218
  H      -6.394771      4.083588      3.602657
  H      -6.967849      7.202377      0.607245
  H     -12.050299     -4.348852      4.078128
  H     -10.990949     -3.498332      2.908462
  H     -12.484276     -2.722368      3.456427
  H     -10.884788     -1.130652      2.684703
  H      -9.819105      1.108970      2.482478
  H      -6.900411      2.391636      8.796581
  H      -9.611148     -1.345124      6.799719
86
Coordinates from ORCA-job orca E -6614.070079962337
  N      -5.021887     -0.097809      5.283288
  Mo     -5.444978      1.935884      5.389180
  N      -5.305322      2.570742      7.340663
  C      -4.083823      2.992472      7.957970
  C      -3.030813      2.037914      7.383539
  N      -3.216577      1.771685      5.906878
  C      -2.737728      0.376163      5.619002
  C      -3.847337     -0.639000      5.922558
  C      -2.461729      2.761454      5.062959
  C      -3.267792      4.029480      4.870676
  N      -4.628906      3.601390      4.528528
  H      -3.564036     -1.629838      5.530815
  H      -4.027045     -0.731428      7.003660
  H      -2.510481      0.325889      4.545972
  H      -1.811690      0.166128      6.179433
  H      -3.273741      4.674596      5.763726
  H      -2.841309      4.624605      4.049950
  H      -1.471085      2.959648      5.502641
  H      -2.315586      2.299200      4.077683
  H      -4.109421      2.910102      9.056775
  H      -3.862642      4.038966      7.698565
  H      -3.142374      1.073070      7.894366
  H      -2.005841      2.402041      7.555013
  C      -2.987311      5.587357      0.006727
  C      -3.297611      4.333691      0.787737
  O      -2.441068      3.797635      1.491931
  C      -4.675353      3.765592      0.700623
  C      -5.695746      4.349237     -0.067624
  C      -6.974206      3.797084     -0.079643
  C      -7.221764      2.650977      0.667938
  F      -8.469593      2.134204      0.642935
  C      -6.239201      2.044755      1.463037
  C      -6.458474      0.771350      2.223042
  O      -7.022403     -0.201626      1.725203
  N      -5.895156      0.788730      3.494524
  C      -5.442064     -0.347263      4.050824
  C      -4.970279      2.626069      1.459143
  C      -5.915410      9.983719     -2.276900
  C      -6.294410      8.830098     -1.375208
  O      -7.115756      7.990635     -1.737717
  C      -5.642511      8.730728     -0.035150
  C      -4.551599      9.534433      0.338845
  C      -3.948618      9.364701      1.581223
  C      -4.428131      8.379760      2.442050
  F      -3.820845      8.257033      3.641455
  C      -5.519168      7.561271      2.113897
  C      -6.062230      6.449155      2.971307
  O      -7.283923      6.259678      3.019380
  N      -5.082653      5.698141      3.587676
  C      -5.428538      4.460137      3.887707
  C      -6.121629      7.777235      0.872247
  C     -11.683865     -3.322698      3.766953
  C     -10.934885     -2.719285      4.934423
  O     -10.832743     -3.325084      5.997809
  C     -10.316494     -1.368088      4.760140
  C     -10.368001     -0.666540      3.543271
  C      -9.763178      0.579778      3.418375
  C      -9.093055      1.109470      4.513800
  F      -8.517010      2.331825      4.366672
  C      -9.019454      0.452115      5.749490
  C      -8.354220      1.014190      6.966007
  O      -8.853861      0.861383      8.087952
  N      -7.155327      1.649725      6.756384
  C      -6.487267      2.250234      7.799296
  C      -9.657837     -0.786792      5.850266
  H      -3.630666      6.414992      0.342159
  H      -1.936788      5.856544      0.157883
  H      -3.183541      5.441361     -1.066155
  H      -5.509044      5.249130     -0.653375
  H      -7.784052      4.248556     -0.653029
  H      -5.456045     -1.304916      3.507814
  H      -4.180101      2.188983      2.068329
  H      -6.050215     10.947925     -1.764913
  H      -4.854321      9.915536     -2.562981
  H      -6.533825      9.952044     -3.180126
  H      -4.162279     10.294055     -0.339248
  H      -3.106837      9.981490      1.897349
  H      -6.414783      4.060846      3.600318
  H      -6.982802      7.167747      0.596281
  H     -12.092339     -4.293419      4.066830
  H     -11.012815     -3.457941      2.904739
  H     -12.501053     -2.662865      3.438724
  H     -10.879222     -1.090324      2.679155
  H      -9.790887      1.139439      2.484492
  H      -6.889185      2.395133      8.807026
  H      -9.636604     -1.316575      6.803180
86
Coordinates from ORCA-job orca E -6614.070169595097
  N      -5.018326     -0.112659      5.265069
  Mo     -5.442959      1.925329      5.398749
  N      -5.286132      2.537590      7.356874
  C      -4.061504      2.955357      7.970252
  C      -3.013215      2.012499      7.370583
  N      -3.214311      1.767287      5.892919
  C      -2.731071      0.378593      5.578877
  C      -3.828525     -0.650812      5.881574
  C      -2.476232      2.774849      5.054174
  C      -3.294233      4.039210      4.885166
  N      -4.653878      3.605932      4.546542
  H      -3.538645     -1.633108      5.473279
  H      -3.995383     -0.762251      6.962760
  H      -2.518163      0.346480      4.502278
  H      -1.795782      0.165411      6.122884
  H      -3.298350      4.671412      5.787288
  H      -2.877797      4.649135      4.070133
  H      -1.484015      2.975128      5.488929
  H      -2.334289      2.327882      4.061098
  H      -4.075886      2.853008      9.067727
  H      -3.846816      4.007324      7.728536
  H      -3.116239      1.039737      7.867817
  H      -1.987335      2.376840      7.537185
  C      -2.951798      5.622051      0.053435
  C      -3.270198      4.365186      0.826157
  O      -2.418368      3.821276      1.530330
  C      -4.648900      3.801554      0.728981
  C      -5.666150      4.396556     -0.035644
  C      -6.945290      3.846589     -0.060512
  C      -7.197312      2.691580      0.671744
  F      -8.446402      2.178682      0.639770
  C      -6.218840      2.075599      1.464494
  C      -6.446227      0.796729      2.210483
  O      -7.008905     -0.171028      1.702808
  N      -5.893474      0.800586      3.489293
  C      -5.422472     -0.336207      4.021502
  C      -4.949022      2.654963      1.474432
  C      -5.913189      9.898791     -2.315405
  C      -6.297451      8.757772     -1.400191
  O      -7.106237      7.905523     -1.761570
  C      -5.660901      8.681995     -0.051369
  C      -4.578592      9.496882      0.323074
  C      -3.989132      9.348341      1.574903
  C      -4.474146      8.374181      2.444878
  F      -3.879796      8.272240      3.652828
  C      -5.557480      7.545492      2.116537
  C      -6.103158      6.440312      2.981593
  O      -7.324425      6.243361      3.018422
  N      -5.124430      5.699514      3.608767
  C      -5.460636      4.457535      3.905354
  C      -6.145633      7.739655      0.864618
  C     -11.707276     -3.291956      3.763657
  C     -10.963608     -2.693405      4.937062
  O     -10.875178     -3.299136      6.001691
  C     -10.331196     -1.348420      4.765845
  C     -10.368581     -0.647111      3.548242
  C      -9.753730      0.594641      3.427673
  C      -9.086948      1.119210      4.527484
  F      -8.504532      2.339095      4.384289
  C      -9.023636      0.460525      5.762952
  C      -8.353916      1.014120      6.981748
  O      -8.852309      0.861217      8.103808
  N      -7.149377      1.638776      6.770109
  C      -6.472315      2.230178      7.812339
  C      -9.673269     -0.772702      5.859501
  H      -3.590647      6.450203      0.396348
  H      -1.899751      5.884024      0.206501
  H      -3.148272      5.486917     -1.020732
  H      -5.475502      5.303633     -0.608942
  H      -7.751887      4.306611     -0.631542
  H      -5.416445     -1.278256      3.450981
  H      -4.161616      2.210649      2.082125
  H      -6.060188     10.870134     -1.820611
  H      -4.848156      9.832290     -2.586637
  H      -6.519449      9.848772     -3.226016
  H      -4.185152     10.248237     -0.361790
  H      -3.153945      9.973878      1.891300
  H      -6.439309      4.047281      3.609359
  H      -6.999872      7.120597      0.588184
  H     -12.124720     -4.259870      4.060341
  H     -11.029848     -3.431823      2.907167
  H     -12.517333     -2.627086      3.428213
  H     -10.876763     -1.067120      2.680545
  H      -9.771591      1.155342      2.494070
  H      -6.877143      2.383394      8.818112
  H      -9.661286     -1.302878      6.812562
86
Coordinates from ORCA-job orca E -6614.069313519904
  N      -5.010033     -0.107897      5.263202
  Mo     -5.431622      1.932951      5.416771
  N      -5.271732      2.529877      7.374768
  C      -4.045738      2.935097      7.992090
  C      -3.001179      1.994234      7.375647
  N      -3.207069      1.770850      5.891227
  C      -2.712920      0.385356      5.550544
  C      -3.798184     -0.653391      5.857264
  C      -2.477730      2.796586      5.067021
  C      -3.307210      4.061146      4.918362
  N      -4.663243      3.620172      4.575286
  H      -3.501384     -1.632918      5.435517
  H      -3.953483     -0.779745      6.944205
  H      -2.515768      0.369828      4.465248
  H      -1.762858      0.168642      6.075609
  H      -3.315549      4.685464      5.829055
  H      -2.895807      4.682324      4.107222
  H      -1.488225      2.997181      5.504365
  H      -2.328655      2.365081      4.065271
  H      -4.054632      2.819177      9.090373
  H      -3.830392      3.991330      7.766101
  H      -3.102825      1.011645      7.858896
  H      -1.974151      2.352338      7.545968
  C      -2.969110      5.624547      0.071004
  C      -3.285453      4.365701      0.836992
  O      -2.442337      3.837405      1.566930
  C      -4.649155      3.783992      0.716610
  C      -5.661903      4.364260     -0.065106
  C      -6.938200      3.800272     -0.100406
  C      -7.190492      2.645731      0.636109
  F      -8.427378      2.115911      0.586505
  C      -6.213469      2.045248      1.444343
  C      -6.430068      0.772734      2.199500
  O      -6.968892     -0.208652      1.689770
  N      -5.894689      0.800948      3.488459
  C      -5.385844     -0.337218      4.013463
  C      -4.947748      2.637913      1.464706
  C      -5.913744      9.883570     -2.324734
  C      -6.286806      8.741048     -1.412566
  O      -7.083572      7.882343     -1.779183
  C      -5.665802      8.673613     -0.055098
  C      -4.596584      9.498821      0.329630
  C      -4.022247      9.359555      1.591273
  C      -4.507515      8.383034      2.459779
  F      -3.928901      8.286848      3.677987
  C      -5.575116      7.544152      2.119700
  C      -6.118892      6.436491      2.985079
  O      -7.336351      6.232956      3.018793
  N      -5.139589      5.706692      3.624256
  C      -5.471988      4.461937      3.924483
  C      -6.151196      7.729393      0.859653
  C     -11.752751     -3.239271      3.756945
  C     -11.003013     -2.659956      4.933788
  O     -10.926411     -3.275013      5.999220
  C     -10.349612     -1.320790      4.765228
  C     -10.366680     -0.615303      3.543220
  C      -9.728932      0.617254      3.426550
  C      -9.060965      1.131610      4.533242
  F      -8.460072      2.351013      4.390505
  C      -9.016959      0.468249      5.771210
  C      -8.340796      1.009730      6.989259
  O      -8.835233      0.847896      8.112924
  N      -7.142639      1.644179      6.784414
  C      -6.460450      2.227536      7.829553
  C      -9.687904     -0.757886      5.864878
  H      -3.628347      6.442223      0.397138
  H      -1.921299      5.899264      0.243795
  H      -3.139539      5.482731     -1.003543
  H      -5.474587      5.270984     -0.640831
  H      -7.745219      4.249801     -0.683185
  H      -5.299228     -1.312032      3.435824
  H      -4.165815      2.203742      2.087590
  H      -6.078593     10.852804     -1.828971
  H      -4.849887      9.831924     -2.589957
  H      -6.510420      9.822468     -3.241508
  H      -4.202859     10.251307     -0.354445
  H      -3.199139      9.992832      1.916048
  H      -6.448177      4.044166      3.615204
  H      -6.996641      7.103908      0.575440
  H     -12.188238     -4.204053      4.055410
  H     -11.071768     -3.386876      2.898818
  H     -12.552479     -2.554184      3.419411
  H     -10.876888     -1.026025      2.671003
  H      -9.729759      1.179483      2.491895
  H      -6.859390      2.370086      8.841663
  H      -9.688275     -1.292529      6.820664
86
Coordinates from ORCA-job orca E -6614.069985506517
  N      -5.059075     -0.088938      5.260162
  Mo     -5.447771      1.941636      5.424856
  N      -5.267674      2.557173      7.374320
  C      -4.034701      2.974388      7.971770
  C      -3.004528      2.025934      7.360555
  N      -3.227428      1.772056      5.886730
  C      -2.768826      0.381473      5.554705
  C      -3.866264     -0.628353      5.858952
  C      -2.494501      2.775077      5.047709
  C      -3.303380      4.039027      4.892352
  N      -4.663062      3.610051      4.562811
  H      -3.598860     -1.615217      5.455979
  H      -4.021648     -0.721271      6.933470
  H      -2.573637      0.343503      4.482897
  H      -1.836870      0.161515      6.079157
  H      -3.294811      4.674743      5.794622
  H      -2.889650      4.639706      4.075700
  H      -1.501365      2.979336      5.476576
  H      -2.356782      2.328498      4.051884
  H      -4.034261      2.876626      9.067518
  H      -3.813077      4.024371      7.729132
  H      -3.108098      1.057448      7.865661
  H      -1.972903      2.392999      7.510787
  C      -3.005589      5.629481      0.071588
  C      -3.324149      4.360464      0.823571
  O      -2.482161      3.830555      1.551401
  C      -4.686577      3.768911      0.693361
  C      -5.695190      4.341441     -0.097712
  C      -6.968210      3.771284     -0.140842
  C      -7.220047      2.618196      0.597107
  F      -8.456393      2.083996      0.540613
  C      -6.246939      2.026532      1.415719
  C      -6.468729      0.765784      2.184255
  O      -7.012555     -0.214977      1.696154
  N      -5.928492      0.802087      3.466867
  C      -5.432531     -0.308129      4.007815
  C      -4.987313      2.623958      1.443338
  C      -5.850888      9.908202     -2.305218
  C      -6.250388      8.764208     -1.393912
  O      -7.059832      7.917113     -1.763844
  C      -5.645022      8.686704     -0.030187
  C      -4.566140      9.499577      0.358352
  C      -3.997845      9.353250      1.618899
  C      -4.498522      8.380316      2.482774
  F      -3.920716      8.275003      3.697320
  C      -5.574537      7.553146      2.139027
  C      -6.121945      6.446072      2.996983
  O      -7.345789      6.251186      3.036327
  N      -5.134765      5.706911      3.618430
  C      -5.468302      4.460650      3.915665
  C      -6.147827      7.746388      0.881762
  C     -11.694743     -3.265948      3.759431
  C     -10.956395     -2.678405      4.941621
  O     -10.886152     -3.280429      6.006478
  C     -10.308190     -1.341562      4.775717
  C     -10.316801     -0.648700      3.549022
  C      -9.689750      0.587785      3.434721
  C      -9.039996      1.118754      4.547448
  F      -8.457937      2.341239      4.413200
  C      -8.998623      0.463043      5.788105
  C      -8.329393      1.008063      7.009970
  O      -8.817766      0.837646      8.135114
  N      -7.139947      1.654304      6.809384
  C      -6.453381      2.247809      7.842705
  C      -9.661740     -0.764145      5.878605
  H      -3.660936      6.451826      0.398790
  H      -1.960255      5.908489      0.251452
  H      -3.174037      5.486712     -1.000947
  H      -5.511818      5.247496     -0.673438
  H      -7.777154      4.216760     -0.729003
  H      -5.293524     -1.265422      3.464584
  H      -4.211067      2.198566      2.077022
  H      -6.014892     10.882945     -1.815363
  H      -4.777380      9.839971     -2.554153
  H      -6.435204      9.857122     -3.231529
  H      -4.154228     10.248599     -0.326467
  H      -3.162005      9.976595      1.943847
  H      -6.452308      4.049071      3.615527
  H      -6.996894      7.130244      0.591419
  H     -12.125754     -4.225999      4.052759
  H     -11.010227     -3.411623      2.909126
  H     -12.494935     -2.588862      3.415589
  H     -10.814623     -1.071913      2.674069
  H      -9.686501      1.144408      2.497878
  H      -6.844526      2.399016      8.854929
  H      -9.666745     -1.287697      6.834814
86
Coordinates from ORCA-job orca E -6614.067477759264
  N      -5.055224     -0.106622      5.295662
  Mo     -5.462597      1.921996      5.445190
  N      -5.279132      2.533894      7.394139
  C      -4.041944      2.947881      7.993838
  C      -2.992369      2.005618      7.373487
  N      -3.217647      1.767894      5.893704
  C      -2.732350      0.383137      5.561277
  C      -3.833807     -0.644236      5.894101
  C      -2.497809      2.782976      5.024488
  C      -3.328767      4.040119      4.858753
  N      -4.694441      3.599235      4.550536
  H      -3.550023     -1.626324      5.474920
  H      -3.968281     -0.759911      6.995373
  H      -2.544624      0.360761      4.469333
  H      -1.771916      0.164686      6.086409
  H      -3.316962      4.673749      5.755972
  H      -2.928855      4.648787      4.026029
  H      -1.486815      2.991403      5.439687
  H      -2.374692      2.337937      4.026646
  H      -4.040152      2.839152      9.095802
  H      -3.838372      4.001266      7.752661
  H      -3.082931      1.030346      7.872611
  H      -1.964966      2.368301      7.528082
  C      -3.006827      5.619607      0.036736
  C      -3.314529      4.374807      0.827411
  O      -2.465623      3.862771      1.551877
  C      -4.691179      3.785629      0.712969
  C      -5.700061      4.356670     -0.079825
  C      -6.964819      3.793824     -0.119258
  C      -7.214613      2.649371      0.625474
  F      -8.468350      2.128199      0.583233
  C      -6.243656      2.051467      1.442191
  C      -6.477296      0.777855      2.207162
  O      -7.031927     -0.203062      1.705761
  N      -5.942157      0.793255      3.489962
  C      -5.447971     -0.317655      4.042887
  C      -4.990167      2.643917      1.467706
  C      -5.841573      9.908341     -2.307725
  C      -6.260044      8.762126     -1.401206
  O      -7.072973      7.921982     -1.777370
  C      -5.649395      8.675724     -0.042802
  C      -4.565772      9.478398      0.349949
  C      -3.989832      9.321406      1.604769
  C      -4.492008      8.350635      2.460761
  F      -3.909965      8.241533      3.671266
  C      -5.586726      7.533126      2.119113
  C      -6.152792      6.427154      2.977013
  O      -7.377949      6.237160      3.010153
  N      -5.172202      5.680603      3.601014
  C      -5.508337      4.444659      3.909179
  C      -6.155691      7.735999      0.860881
  C     -11.651688     -3.249142      3.711660
  C     -10.934316     -2.657233      4.910615
  O     -10.876255     -3.264885      5.969218
  C     -10.296144     -1.317793      4.767551
  C     -10.313240     -0.615892      3.560969
  C      -9.704321      0.627812      3.459004
  C      -9.058857      1.149724      4.567382
  F      -8.490828      2.363459      4.448772
  C      -9.006925      0.481799      5.795057
  C      -8.346236      1.008495      7.035005
  O      -8.839489      0.818390      8.149779
  N      -7.140460      1.640576      6.823934
  C      -6.460884      2.222673      7.860690
  C      -9.656741     -0.746927      5.868942
  H      -3.674924      6.431748      0.344800
  H      -1.972955      5.916005      0.208539
  H      -3.171389      5.454315     -1.045216
  H      -5.509297      5.256344     -0.664687
  H      -7.762423      4.236456     -0.710484
  H      -5.323515     -1.236632      3.526904
  H      -4.207108      2.217314      2.092906
  H      -6.000659     10.873571     -1.820010
  H      -4.761385      9.836689     -2.546823
  H      -6.424398      9.869996     -3.233265
  H      -4.164470     10.226691     -0.321359
  H      -3.151483      9.937319      1.935246
  H      -6.485376      4.030665      3.639540
  H      -7.015019      7.126875      0.571023
  H     -12.078545     -4.211641      3.982966
  H     -10.962027     -3.381770      2.874035
  H     -12.446863     -2.591439      3.364182
  H     -10.805111     -1.032871      2.686391
  H      -9.715989      1.199578      2.529904
  H      -6.849103      2.377556      8.870363
  H      -9.654863     -1.279523      6.814827
86
Coordinates from ORCA-job orca E -6614.069824852481
  N      -5.022449     -0.124195      5.274776
  Mo     -5.435264      1.913465      5.423699
  N      -5.279433      2.527674      7.363435
  C      -4.053989      2.940952      7.966872
  C      -3.011069      1.998174      7.369557
  N      -3.217211      1.760193      5.901375
  C      -2.736573      0.374720      5.581826
  C      -3.830063     -0.658061      5.888147
  C      -2.488464      2.775203      5.056481
  C      -3.312640      4.033540      4.875903
  N      -4.667532      3.590222      4.540032
  H      -3.536750     -1.640340      5.480857
  H      -3.992223     -0.773866      6.966773
  H      -2.531766      0.350520      4.508026
  H      -1.798188      0.159257      6.116128
  H      -3.319271      4.670541      5.768331
  H      -2.898412      4.640362      4.056059
  H      -1.499294      2.983848      5.489610
  H      -2.344203      2.328165      4.071836
  H      -4.065846      2.840025      9.059336
  H      -3.839247      3.990164      7.721765
  H      -3.113734      1.025216      7.864254
  H      -1.990566      2.358116      7.533456
  C      -2.925641      5.622540      0.071318
  C      -3.235872      4.359000      0.833683
  O      -2.385168      3.812284      1.541024
  C      -4.611709      3.790449      0.718135
  C      -5.622643      4.379660     -0.060885
  C      -6.898847      3.827364     -0.098726
  C      -7.159611      2.676530      0.636019
  F      -8.411052      2.158470      0.588708
  C      -6.183944      2.062544      1.438071
  C      -6.412617      0.779282      2.183637
  O      -6.961619     -0.194527      1.661933
  N      -5.881036      0.787114      3.475713
  C      -5.373761     -0.332580      4.000347
  C      -4.910609      2.643921      1.458604
  C      -5.975370      9.894954     -2.287628
  C      -6.335975      8.739408     -1.397375
  O      -7.134657      7.879948     -1.769439
  C      -5.685450      8.667689     -0.061164
  C      -4.607139      9.494981      0.318625
  C      -4.024582      9.352070      1.573153
  C      -4.510588      8.370488      2.439553
  F      -3.931247      8.273748      3.654065
  C      -5.586067      7.529221      2.102884
  C      -6.128134      6.418089      2.966392
  O      -7.346947      6.210155      3.002142
  N      -5.146028      5.677006      3.588221
  C      -5.477078      4.434117      3.890367
  C      -6.167241      7.718230      0.847599
  C     -11.744963     -3.219156      3.734822
  C     -11.029610     -2.635460      4.938424
  O     -10.999363     -3.249295      6.013149
  C     -10.355248     -1.305278      4.784686
  C     -10.342137     -0.599557      3.562114
  C      -9.691545      0.623833      3.455179
  C      -9.039780      1.127836      4.571402
  F      -8.433706      2.344333      4.434418
  C      -9.021487      0.466570      5.806266
  C      -8.349828      0.995126      7.030087
  O      -8.856560      0.838528      8.152187
  N      -7.143642      1.628569      6.803276
  C      -6.461689      2.225880      7.829849
  C      -9.705710     -0.752682      5.893638
  H      -3.592664      6.434916      0.404608
  H      -1.879045      5.898641      0.249267
  H      -3.094870      5.491823     -1.017308
  H      -5.421270      5.284688     -0.638247
  H      -7.687581      4.279792     -0.685004
  H      -5.232417     -1.260985      3.427371
  H      -4.128858      2.202120      2.070163
  H      -6.131649     10.857898     -1.775284
  H      -4.915211      9.857652     -2.566490
  H      -6.592072      9.837546     -3.186181
  H      -4.221867     10.252314     -0.358650
  H      -3.203794      9.986831      1.899862
  H      -6.443968      4.015116      3.599931
  H      -7.021622      7.091720      0.568276
  H     -12.198144     -4.182082      4.018219
  H     -11.036378     -3.374181      2.899013
  H     -12.529493     -2.535609      3.369874
  H     -10.840197     -1.002071      2.679578
  H      -9.672679      1.186345      2.520713
  H      -6.854362      2.395133      8.835911
  H      -9.724158     -1.287061      6.847716
86
Coordinates from ORCA-job orca E -6614.067031794128
  N      -5.032091     -0.095608      5.266059
  Mo     -5.431449      1.929523      5.423189
  N      -5.260565      2.538642      7.379409
  C      -4.025195      2.956885      7.983555
  C      -2.985885      2.010727      7.366152
  N      -3.207123      1.767234      5.885759
  C      -2.733978      0.378728      5.556500
  C      -3.835809     -0.642495      5.863463
  C      -2.475446      2.775957      5.047998
  C      -3.298886      4.039174      4.890167
  N      -4.663233      3.602318      4.562100
  H      -3.558060     -1.625825      5.447743
  H      -3.995136     -0.754859      6.940942
  H      -2.536181      0.347901      4.476879
  H      -1.795415      0.162387      6.084014
  H      -3.294978      4.673718      5.795955
  H      -2.887993      4.645855      4.074022
  H      -1.485661      2.977445      5.478323
  H      -2.335405      2.328020      4.050008
  H      -4.026163      2.854002      9.084452
  H      -3.808978      4.010233      7.742007
  H      -3.088286      1.038061      7.863487
  H      -1.948027      2.372988      7.521907
  C      -2.979314      5.645851      0.067105
  C      -3.305461      4.377635      0.825474
  O      -2.468867      3.862890      1.562587
  C      -4.654890      3.773589      0.695071
  C      -5.666709      4.329020     -0.098535
  C      -6.942493      3.745799     -0.137132
  C      -7.174881      2.593276      0.604124
  F      -8.391090      2.041572      0.554589
  C      -6.202440      2.019679      1.424570
  C      -6.417572      0.756219      2.190504
  O      -6.952079     -0.229858      1.705989
  N      -5.893495      0.804715      3.477412
  C      -5.382702     -0.322136      4.004543
  C      -4.944787      2.631656      1.451891
  C      -5.887727      9.879332     -2.321241
  C      -6.280200      8.738599     -1.403710
  O      -7.071542      7.875841     -1.781765
  C      -5.689010      8.662936     -0.024941
  C      -4.631156      9.485466      0.379530
  C      -4.071084      9.339555      1.651470
  C      -4.554668      8.359034      2.507914
  F      -3.980218      8.259155      3.731076
  C      -5.610812      7.521017      2.149277
  C      -6.136790      6.407898      2.993695
  O      -7.348328      6.196392      3.019612
  N      -5.153075      5.681438      3.617885
  C      -5.477531      4.440790      3.914044
  C      -6.178692      7.713680      0.882234
  C     -11.739051     -3.202985      3.743765
  C     -10.995715     -2.615034      4.914732
  O     -10.921869     -3.213084      5.968568
  C     -10.341445     -1.283399      4.753900
  C     -10.348270     -0.588429      3.538566
  C      -9.711707      0.640811      3.433123
  C      -9.050870      1.154527      4.549528
  F      -8.450081      2.370246      4.423081
  C      -9.011428      0.494438      5.783571
  C      -8.330781      1.020297      7.014999
  O      -8.805416      0.858827      8.140149
  N      -7.139490      1.641628      6.811188
  C      -6.447337      2.229260      7.845215
  C      -9.685728     -0.719969      5.860793
  H      -3.643511      6.470827      0.371440
  H      -1.933720      5.932975      0.262342
  H      -3.128025      5.496128     -0.996487
  H      -5.496755      5.231887     -0.677446
  H      -7.766768      4.183023     -0.725854
  H      -5.208930     -1.297281      3.430011
  H      -4.162401      2.215817      2.087841
  H      -6.076014     10.843539     -1.837599
  H      -4.819389      9.828652     -2.548564
  H      -6.449741      9.821732     -3.265111
  H      -4.221429     10.243161     -0.304291
  H      -3.246673      9.972089      1.986298
  H      -6.459852      4.021186      3.619768
  H      -7.004998      7.088521      0.578139
  H     -12.172593     -4.159954      4.039566
  H     -11.061317     -3.353668      2.896625
  H     -12.538430     -2.522778      3.403572
  H     -10.850358     -1.004221      2.664279
  H      -9.705874      1.193430      2.506598
  H      -6.834350      2.385671      8.858275
  H      -9.694522     -1.244072      6.808402
86
Coordinates from ORCA-job orca E -6614.067763214064
  N      -5.074415     -0.095658      5.254290
  Mo     -5.476486      1.933115      5.438784
  N      -5.273700      2.541150      7.402751
  C      -4.023833      2.958018      7.989249
  C      -2.991764      2.007116      7.349874
  N      -3.239616      1.768450      5.865762
  C      -2.764443      0.382582      5.514343
  C      -3.854932     -0.639513      5.833257
  C      -2.525692      2.780152      5.016001
  C      -3.355485      4.040127      4.873319
  N      -4.718790      3.605598      4.550508
  H      -3.575086     -1.619939      5.406704
  H      -3.992398     -0.757581      6.920903
  H      -2.585306      0.358363      4.429268
  H      -1.812589      0.160836      6.025625
  H      -3.345201      4.669315      5.783681
  H      -2.952774      4.650175      4.055956
  H      -1.525410      2.981368      5.435061
  H      -2.400628      2.337603      4.009780
  H      -4.005511      2.854679      9.094862
  H      -3.808841      4.011292      7.748610
  H      -3.088125      1.031577      7.844457
  H      -1.947653      2.366408      7.493317
  C      -2.982336      5.632037      0.071158
  C      -3.307481      4.380075      0.846775
  O      -2.471622      3.848053      1.579009
  C      -4.688618      3.796900      0.713804
  C      -5.693105      4.373928     -0.084196
  C      -6.964313      3.815761     -0.128686
  C      -7.227064      2.666330      0.614941
  F      -8.477379      2.142959      0.565261
  C      -6.265322      2.065691      1.434807
  C      -6.494318      0.795672      2.192618
  O      -7.042134     -0.177257      1.704422
  N      -5.960272      0.817264      3.475239
  C      -5.441511     -0.292736      4.002033
  C      -5.007040      2.653613      1.467359
  C      -5.768056      9.898889     -2.359561
  C      -6.203900      8.761538     -1.432119
  O      -7.010998      7.918186     -1.804916
  C      -5.628288      8.689965     -0.054971
  C      -4.556597      9.497184      0.343960
  C      -4.004792      9.355441      1.610724
  C      -4.520324      8.391395      2.472457
  F      -3.957755      8.292380      3.692837
  C      -5.600201      7.567574      2.123456
  C      -6.173501      6.459019      2.982563
  O      -7.403853      6.268244      3.007941
  N      -5.195257      5.710564      3.616480
  C      -5.531924      4.456812      3.909026
  C      -6.152719      7.758862      0.858610
  C     -11.664223     -3.298171      3.746952
  C     -10.949938     -2.720883      4.949147
  O     -10.896539     -3.348052      6.014706
  C     -10.304337     -1.368432      4.802787
  C     -10.299702     -0.646560      3.582949
  C      -9.681224      0.614419      3.484800
  C      -9.050008      1.132809      4.609625
  F      -8.476415      2.362613      4.500262
  C      -9.013524      0.442019      5.846436
  C      -8.346530      0.972551      7.072840
  O      -8.823631      0.765633      8.194376
  N      -7.154307      1.626146      6.865104
  C      -6.456504      2.224132      7.886063
  C      -9.673062     -0.802735      5.916322
  H      -3.641945      6.461469      0.370685
  H      -1.943702      5.908571      0.254890
  H      -3.141997      5.470068     -1.000509
  H      -5.499185      5.274413     -0.666408
  H      -7.768126      4.270055     -0.722239
  H      -5.252379     -1.225710      3.444741
  H      -4.228053      2.216976      2.100763
  H      -5.941577     10.884533     -1.889030
  H      -4.681975      9.818519     -2.584866
  H      -6.327838      9.845213     -3.300696
  H      -4.132055     10.239719     -0.339538
  H      -3.165696      9.977025      1.940112
  H      -6.518701      4.041311      3.614876
  H      -7.008690      7.148723      0.568000
  H     -12.093937     -4.271326      4.026097
  H     -10.958577     -3.426634      2.898444
  H     -12.472266     -2.616051      3.400635
  H     -10.781515     -1.060952      2.697759
  H      -9.672967      1.203257      2.547451
  H      -6.839069      2.387788      8.903589
  H      -9.682839     -1.356188      6.871825
86
Coordinates from ORCA-job orca E -6614.067770037856
  N      -5.043051     -0.115796      5.289443
  Mo     -5.441528      1.917832      5.439279
  N      -5.271350      2.530820      7.377169
  C      -4.047784      2.940992      7.973594
  C      -3.010786      1.994573      7.373482
  N      -3.223832      1.754158      5.907929
  C      -2.746866      0.368409      5.585262
  C      -3.845741     -0.655928      5.895384
  C      -2.497847      2.768078      5.054748
  C      -3.319854      4.027315      4.879968
  N      -4.674772      3.587583      4.552462
  H      -3.563655     -1.638924      5.482652
  H      -3.998553     -0.770942      6.979648
  H      -2.547735      0.344066      4.508811
  H      -1.805587      0.147300      6.115424
  H      -3.320351      4.661997      5.772948
  H      -2.908690      4.635118      4.055850
  H      -1.501938      2.977522      5.480999
  H      -2.361483      2.320693      4.068896
  H      -4.058226      2.840865      9.062706
  H      -3.833706      3.990086      7.726658
  H      -3.114563      1.021888      7.870741
  H      -1.997579      2.351206      7.533944
  C      -2.975991      5.627033      0.070114
  C      -3.273986      4.367448      0.838243
  O      -2.422085      3.833954      1.558776
  C      -4.640833      3.787457      0.713702
  C      -5.646593      4.369447     -0.079586
  C      -6.917104      3.810668     -0.127752
  C      -7.179896      2.662327      0.610979
  F      -8.433700      2.141113      0.554362
  C      -6.200849      2.054856      1.426438
  C      -6.429301      0.775104      2.177842
  O      -6.978605     -0.207879      1.647006
  N      -5.901580      0.787691      3.478900
  C      -5.391803     -0.321911      4.015087
  C      -4.939900      2.643209      1.458981
  C      -5.963347      9.885237     -2.281975
  C      -6.328373      8.728946     -1.389197
  O      -7.134364      7.877154     -1.754257
  C      -5.677971      8.661071     -0.056318
  C      -4.593943      9.486423      0.318598
  C      -4.003296      9.342294      1.566404
  C      -4.490712      8.362933      2.433173
  F      -3.908243      8.264853      3.644766
  C      -5.572302      7.525779      2.100331
  C      -6.124957      6.414409      2.967570
  O      -7.346859      6.215790      3.008640
  N      -5.146183      5.671962      3.593876
  C      -5.479401      4.432614      3.901056
  C      -6.158590      7.715517      0.850940
  C     -11.706885     -3.188405      3.700699
  C     -10.998938     -2.611747      4.913044
  O     -10.975509     -3.217914      5.983792
  C     -10.324528     -1.292519      4.773406
  C     -10.301736     -0.594784      3.558829
  C      -9.654954      0.617809      3.469169
  C      -9.017116      1.126618      4.588167
  F      -8.416948      2.335377      4.468133
  C      -9.006326      0.472249      5.814963
  C      -8.346710      1.001629      7.043107
  O      -8.858226      0.832657      8.164912
  N      -7.136133      1.633792      6.825435
  C      -6.451228      2.229072      7.848225
  C      -9.687586     -0.738590      5.888723
  H      -3.656248      6.422109      0.400216
  H      -1.941267      5.921690      0.249938
  H      -3.137131      5.489901     -1.028453
  H      -5.443385      5.274779     -0.660156
  H      -7.698430      4.253231     -0.721293
  H      -5.213902     -1.231135      3.468585
  H      -4.162176      2.211324      2.079824
  H      -6.123703     10.849385     -1.774323
  H      -4.898691      9.845100     -2.558388
  H      -6.574046      9.828225     -3.182251
  H      -4.215470     10.238194     -0.353378
  H      -3.180145      9.971670      1.890403
  H      -6.450683      4.015880      3.619372
  H      -7.022141      7.091228      0.576700
  H     -12.162681     -4.141118      3.972957
  H     -11.005526     -3.345157      2.874456
  H     -12.472646     -2.512431      3.332252
  H     -10.791058     -0.997260      2.670974
  H      -9.632078      1.179998      2.538677
  H      -6.838889      2.400323      8.855580
  H      -9.713027     -1.269742      6.839354
86
Coordinates from ORCA-job orca E -6614.070279676699
  N      -5.038948     -0.113257      5.277235
  Mo     -5.449301      1.915142      5.432513
  N      -5.266518      2.524537      7.382612
  C      -4.031807      2.942709      7.973770
  C      -2.991449      2.003502      7.359319
  N      -3.217997      1.764772      5.886992
  C      -2.736752      0.380609      5.557396
  C      -3.833412     -0.648982      5.877143
  C      -2.500852      2.783901      5.030938
  C      -3.335538      4.038413      4.862817
  N      -4.692559      3.589852      4.535393
  H      -3.550302     -1.629640      5.463292
  H      -3.982260     -0.763657      6.960308
  H      -2.546528      0.356732      4.475615
  H      -1.786522      0.164156      6.081356
  H      -3.339323      4.669717      5.760572
  H      -2.929979      4.652181      4.042906
  H      -1.503655      2.997362      5.454483
  H      -2.365346      2.339240      4.040770
  H      -4.029352      2.841047      9.070436
  H      -3.822777      3.993363      7.726788
  H      -3.087266      1.030372      7.858863
  H      -1.964142      2.366118      7.510514
  C      -2.954280      5.625303      0.063508
  C      -3.278898      4.365969      0.828775
  O      -2.433596      3.844431      1.549893
  C      -4.637317      3.778803      0.708225
  C      -5.652295      4.348642     -0.074447
  C      -6.928386      3.785071     -0.108378
  C      -7.173225      2.638905      0.630964
  F      -8.409056      2.106394      0.587375
  C      -6.198972      2.045394      1.439849
  C      -6.429532      0.772616      2.197466
  O      -6.977943     -0.205971      1.700229
  N      -5.903411      0.795194      3.482430
  C      -5.380795     -0.316451      4.004427
  C      -4.926930      2.638798      1.457465
  C      -5.889840      9.868811     -2.312263
  C      -6.280048      8.730368     -1.418057
  O      -7.070029      7.864910     -1.810279
  C      -5.683492      8.656191     -0.046796
  C      -4.617841      9.480502      0.361933
  C      -4.068903      9.334699      1.638036
  C      -4.571963      8.353351      2.494889
  F      -4.010983      8.254299      3.722261
  C      -5.634395      7.514170      2.129639
  C      -6.170928      6.400227      2.970923
  O      -7.387632      6.184079      2.984601
  N      -5.187780      5.668683      3.593635
  C      -5.509165      4.429025      3.889299
  C      -6.188053      7.706687      0.856581
  C     -11.719846     -3.183899      3.710597
  C     -10.998295     -2.613652      4.910603
  O     -10.955064     -3.233347      5.970221
  C     -10.331861     -1.279750      4.770764
  C     -10.320226     -0.563338      3.560556
  C      -9.681528      0.670666      3.467225
  C      -9.034078      1.163195      4.591931
  F      -8.439293      2.386980      4.474224
  C      -9.005305      0.477402      5.822355
  C      -8.323768      0.978782      7.059353
  O      -8.802534      0.799182      8.181388
  N      -7.130912      1.615741      6.836875
  C      -6.443860      2.210275      7.859231
  C      -9.685779     -0.736857      5.886734
  H      -3.621424      6.451449      0.366128
  H      -1.907641      5.914049      0.255218
  H      -3.106867      5.464556     -1.009755
  H      -5.470678      5.249451     -0.653477
  H      -7.738079      4.230150     -0.689806
  H      -5.178025     -1.234471      3.432708
  H      -4.146170      2.213101      2.077286
  H      -6.074956     10.826793     -1.820377
  H      -4.817993      9.829319     -2.540503
  H      -6.462307      9.805056     -3.246667
  H      -4.201442     10.236800     -0.318089
  H      -3.245325      9.965724      1.979285
  H      -6.479002      4.008836      3.603027
  H      -7.024725      7.082631      0.550275
  H     -12.162773     -4.150595      3.985226
  H     -11.021305     -3.321846      2.867924
  H     -12.511692     -2.498338      3.364817
  H     -10.812357     -0.963474      2.676232
  H      -9.664037      1.239213      2.546144
  H      -6.829279      2.381502      8.868769
  H      -9.705695     -1.272728      6.825703
86
Coordinates from ORCA-job orca E -6614.067735064856
  N      -5.063064     -0.106826      5.269456
  Mo     -5.451205      1.929953      5.438785
  N      -5.263766      2.543619      7.393999
  C      -4.019513      2.954883      7.989671
  C      -2.993657      1.993123      7.363988
  N      -3.230128      1.750464      5.884356
  C      -2.763893      0.358468      5.551196
  C      -3.864627     -0.659686      5.857282
  C      -2.499929      2.754660      5.043738
  C      -3.315820      4.022493      4.889353
  N      -4.682589      3.594259      4.562239
  H      -3.589645     -1.643940      5.434547
  H      -4.019304     -0.778168      6.935082
  H      -2.569341      0.326717      4.474588
  H      -1.829500      0.137526      6.073779
  H      -3.305511      4.657454      5.797834
  H      -2.902344      4.625743      4.073752
  H      -1.508673      2.949266      5.469272
  H      -2.368600      2.302486      4.043546
  H      -4.011567      2.856676      9.093827
  H      -3.794892      4.006809      7.745065
  H      -3.103532      1.020376      7.859012
  H      -1.945796      2.344251      7.511997
  C      -2.949961      5.645387      0.085707
  C      -3.262928      4.378821      0.850353
  O      -2.430179      3.840524      1.578268
  C      -4.649660      3.793176      0.714246
  C      -5.646854      4.366844     -0.089145
  C      -6.913621      3.796807     -0.145894
  C      -7.171377      2.639624      0.592653
  F      -8.414598      2.105594      0.536594
  C      -6.211840      2.047664      1.420166
  C      -6.434738      0.779794      2.176000
  O      -6.971342     -0.198241      1.682179
  N      -5.921120      0.817316      3.475307
  C      -5.397695     -0.309349      3.995435
  C      -4.965256      2.646640      1.466120
  C      -5.902721      9.887392     -2.334823
  C      -6.303168      8.728813     -1.402932
  O      -7.095589      7.874435     -1.765799
  C      -5.692555      8.668533     -0.042561
  C      -4.632926      9.496824      0.346158
  C      -4.049685      9.360966      1.597991
  C      -4.518003      8.385481      2.453650
  F      -3.931204      8.294236      3.663309
  C      -5.588391      7.541833      2.117347
  C      -6.133545      6.425266      2.976247
  O      -7.351352      6.226029      3.014174
  N      -5.153912      5.688520      3.608989
  C      -5.491364      4.440105      3.912368
  C      -6.170613      7.725716      0.865723
  C     -11.712556     -3.237894      3.734244
  C     -10.993990     -2.643083      4.922901
  O     -10.947409     -3.241543      5.985810
  C     -10.332996     -1.309427      4.774102
  C     -10.316578     -0.612262      3.558887
  C      -9.677406      0.625657      3.464363
  C      -9.037146      1.142610      4.590706
  F      -8.431323      2.348141      4.480917
  C      -9.020610      0.487357      5.819015
  C      -8.351216      1.018353      7.053826
  O      -8.835128      0.841370      8.178434
  N      -7.150426      1.644803      6.845233
  C      -6.450452      2.240101      7.867967
  C      -9.696649     -0.740708      5.889562
  H      -3.617809      6.457408      0.403027
  H      -1.914454      5.925390      0.275750
  H      -3.105254      5.512999     -0.995829
  H      -5.450096      5.271679     -0.669439
  H      -7.716431      4.247196     -0.745289
  H      -5.181867     -1.258528      3.399321
  H      -4.181385      2.211098      2.104734
  H      -6.089706     10.869022     -1.855935
  H      -4.825236      9.832337     -2.576938
  H      -6.472610      9.831670     -3.266760
  H      -4.247016     10.249268     -0.330262
  H      -3.226414      9.997508      1.921719
  H      -6.478692      4.023481      3.620629
  H      -7.009612      7.097736      0.581213
  H     -12.152939     -4.193101      4.024442
  H     -11.014791     -3.393555      2.902207
  H     -12.509315     -2.558178      3.373043
  H     -10.803385     -1.027334      2.673531
  H      -9.658152      1.195042      2.527306
  H      -6.833568      2.409254      8.881741
  H      -9.716680     -1.283376      6.847970
86
Coordinates from ORCA-job orca E -6614.071133154949
  N      -5.050107     -0.107688      5.270889
  Mo     -5.450974      1.923310      5.444757
  N      -5.264907      2.528286      7.393773
  C      -4.027591      2.943231      7.986683
  C      -2.992947      1.996319      7.361845
  N      -3.226765      1.760394      5.885194
  C      -2.746635      0.375749      5.544448
  C      -3.838462     -0.649322      5.857289
  C      -2.509147      2.775398      5.038285
  C      -3.337712      4.033692      4.883793
  N      -4.699552      3.593817      4.560951
  H      -3.557219     -1.628886      5.431787
  H      -3.980703     -0.772399      6.942097
  H      -2.559865      0.353386      4.462443
  H      -1.799856      0.156874      6.062068
  H      -3.332557      4.666887      5.789073
  H      -2.931563      4.643072      4.064187
  H      -1.512599      2.980567      5.459778
  H      -2.377993      2.328803      4.039220
  H      -4.021563      2.838285      9.085550
  H      -3.816104      3.996015      7.744348
  H      -3.090857      1.021059      7.856422
  H      -1.960818      2.354687      7.510530
  C      -2.959811      5.632206      0.079780
  C      -3.282919      4.372719      0.847316
  O      -2.441875      3.839557      1.579611
  C      -4.643812      3.788819      0.712948
  C      -5.646595      4.363272     -0.088346
  C      -6.924249      3.802470     -0.136027
  C      -7.188069      2.654934      0.608724
  F      -8.424020      2.125113      0.549845
  C      -6.218547      2.057393      1.433204
  C      -6.443389      0.784481      2.190462
  O      -6.980108     -0.196119      1.680514
  N      -5.919376      0.804688      3.483635
  C      -5.389424     -0.304082      4.007672
  C      -4.953797      2.648152      1.466994
  C      -5.892323      9.888272     -2.326641
  C      -6.276725      8.742946     -1.420259
  O      -7.077402      7.887990     -1.790132
  C      -5.662473      8.672975     -0.062985
  C      -4.595637      9.495313      0.328428
  C      -4.031304      9.354094      1.591538
  C      -4.528784      8.377969      2.457919
  F      -3.965842      8.281401      3.680683
  C      -5.595579      7.540402      2.112109
  C      -6.153187      6.426676      2.975585
  O      -7.376277      6.228577      3.004171
  N      -5.176750      5.685178      3.612107
  C      -5.511415      4.438444      3.913680
  C      -6.160202      7.729009      0.849426
  C     -11.720603     -3.220373      3.725728
  C     -11.009206     -2.640338      4.928382
  O     -10.979159     -3.249458      5.993815
  C     -10.335892     -1.313682      4.785673
  C     -10.315385     -0.604759      3.567360
  C      -9.666511      0.617585      3.475899
  C      -9.026233      1.125562      4.596521
  F      -8.422808      2.341842      4.477422
  C      -9.011696      0.456332      5.829274
  C      -8.342557      0.984244      7.053165
  O      -8.836169      0.803686      8.174072
  N      -7.139703      1.618234      6.845068
  C      -6.447736      2.214085      7.868561
  C      -9.695710     -0.762035      5.901693
  H      -3.629874      6.449317      0.383856
  H      -1.921135      5.917139      0.272201
  H      -3.108461      5.481845     -0.998272
  H      -5.451143      5.264748     -0.670434
  H      -7.719864      4.248911     -0.734820
  H      -5.178783     -1.219681      3.444839
  H      -4.181903      2.219330      2.103581
  H      -6.065622     10.855373     -1.833618
  H      -4.824503      9.841499     -2.574391
  H      -6.477057      9.828636     -3.249458
  H      -4.197624     10.247265     -0.350177
  H      -3.209759      9.985619      1.922244
  H      -6.491810      4.020189      3.624646
  H      -7.009483      7.105747      0.562911
  H     -12.174599     -4.178582      4.002709
  H     -11.012874     -3.374301      2.895339
  H     -12.501516     -2.535584      3.361745
  H     -10.804898     -1.008473      2.681708
  H      -9.643211      1.185729      2.543718
  H      -6.832665      2.378719      8.882640
  H      -9.719853     -1.302911      6.855372
86
Coordinates from ORCA-job orca E -6614.067440355931
  N      -5.032266     -0.130195      5.288616
  Mo     -5.430546      1.902314      5.420442
  N      -5.258643      2.514175      7.366382
  C      -4.032868      2.931445      7.962024
  C      -2.993063      1.993667      7.361953
  N      -3.206271      1.753865      5.896756
  C      -2.726775      0.368971      5.578790
  C      -3.829770     -0.662991      5.895772
  C      -2.485118      2.776531      5.042519
  C      -3.317213      4.030760      4.859098
  N      -4.671821      3.580075      4.525311
  H      -3.546737     -1.643333      5.484569
  H      -3.982774     -0.777666      6.978549
  H      -2.530429      0.342857      4.499489
  H      -1.778272      0.154629      6.109780
  H      -3.327367      4.663480      5.751269
  H      -2.906320      4.644405      4.039769
  H      -1.492087      2.995184      5.472456
  H      -2.341169      2.331097      4.060946
  H      -4.042412      2.831603      9.051635
  H      -3.822711      3.981340      7.713303
  H      -3.093910      1.021950      7.860534
  H      -1.978408      2.357111      7.520747
  C      -2.944473      5.647877      0.065854
  C      -3.237515      4.384481      0.830543
  O      -2.385036      3.874753      1.543757
  C      -4.614816      3.787117      0.716266
  C      -5.634527      4.353175     -0.065744
  C      -6.889177      3.776286     -0.116123
  C      -7.126958      2.624298      0.613549
  F      -8.381894      2.088492      0.563632
  C      -6.155554      2.035170      1.427461
  C      -6.393364      0.757406      2.179161
  O      -6.936362     -0.227391      1.663497
  N      -5.884749      0.781072      3.476391
  C      -5.353423     -0.328903      3.993497
  C      -4.897057      2.641035      1.458687
  C      -5.935217      9.861088     -2.301254
  C      -6.339516      8.700861     -1.398489
  O      -7.121621      7.834040     -1.796745
  C      -5.739706      8.630395     -0.026734
  C      -4.667403      9.464858      0.379609
  C      -4.099471      9.320803      1.646749
  C      -4.588472      8.333933      2.496985
  F      -4.002023      8.238334      3.712003
  C      -5.656483      7.486566      2.133689
  C      -6.179910      6.371367      2.968575
  O      -7.399979      6.146347      2.982301
  N      -5.186082      5.650375      3.579456
  C      -5.489035      4.414581      3.875729
  C      -6.229147      7.675535      0.869207
  C     -11.749588     -3.135592      3.705808
  C     -11.029216     -2.581462      4.921448
  O     -11.006798     -3.197804      5.992154
  C     -10.348546     -1.249256      4.775676
  C     -10.322939     -0.542121      3.558555
  C      -9.676330      0.693092      3.453175
  C      -9.029823      1.183187      4.580465
  F      -8.417467      2.388061      4.461821
  C      -9.013821      0.505122      5.819444
  C      -8.329650      1.005372      7.059912
  O      -8.818430      0.853445      8.185645
  N      -7.128456      1.621445      6.825345
  C      -6.434177      2.211157      7.842051
  C      -9.705877     -0.700238      5.889664
  H      -3.626752      6.446814      0.392225
  H      -1.910789      5.955064      0.248108
  H      -3.099507      5.502340     -1.020934
  H      -5.448460      5.257005     -0.642791
  H      -7.681370      4.210302     -0.704021
  H      -5.123903     -1.229914      3.402103
  H      -4.105902      2.218703      2.075420
  H      -6.131193     10.831677     -1.815769
  H      -4.839976      9.818543     -2.524682
  H      -6.505910      9.803212     -3.238964
  H      -4.254294     10.225619     -0.298871
  H      -3.268111      9.957599      1.984454
  H      -6.452323      3.986623      3.594183
  H      -7.065579      7.043384      0.561659
  H     -12.210316     -4.092073      3.977822
  H     -11.053294     -3.292199      2.862693
  H     -12.513777     -2.438926      3.349407
  H     -10.811981     -0.945705      2.674435
  H      -9.647911      1.250034      2.529644
  H      -6.814895      2.386293      8.851998
  H      -9.739114     -1.218182      6.824843
86
Coordinates from ORCA-job orca E -6614.071417743866
  N      -5.043457     -0.124881      5.285175
  Mo     -5.443332      1.908544      5.441085
  N      -5.260593      2.522958      7.390673
  C      -4.023354      2.939147      7.982544
  C      -2.987767      1.992179      7.366197
  N      -3.217594      1.751499      5.892680
  C      -2.739376      0.365759      5.564420
  C      -3.836131     -0.661800      5.880134
  C      -2.498303      2.767383      5.038709
  C      -3.328816      4.023434      4.871239
  N      -4.687671      3.579441      4.545364
  H      -3.553953     -1.642008      5.460856
  H      -3.983487     -0.781429      6.962709
  H      -2.547582      0.339221      4.485009
  H      -1.793845      0.149959      6.088625
  H      -3.330371      4.656556      5.769843
  H      -2.920952      4.633642      4.051699
  H      -1.501395      2.978211      5.462066
  H      -2.363745      2.319825      4.046952
  H      -4.020831      2.839933      9.080433
  H      -3.810278      3.989439      7.734538
  H      -3.088107      1.019825      7.865159
  H      -1.956644      2.351639      7.515386
  C      -2.943513      5.635015      0.073717
  C      -3.253945      4.371375      0.836413
  O      -2.406988      3.843898      1.554739
  C      -4.619598      3.784214      0.713528
  C      -5.627084      4.355608     -0.077847
  C      -6.900902      3.790131     -0.121825
  C      -7.146912      2.639714      0.615540
  F      -8.387078      2.107362      0.564398
  C      -6.175810      2.045485      1.432623
  C      -6.407598      0.771713      2.188674
  O      -6.947010     -0.208536      1.684204
  N      -5.899717      0.794420      3.484941
  C      -5.365945     -0.316204      4.003090
  C      -4.917721      2.641788      1.463624
  C      -5.948783      9.852076     -2.304988
  C      -6.321356      8.706692     -1.403962
  O      -7.108500      7.839196     -1.780691
  C      -5.707318      8.643271     -0.046420
  C      -4.645235      9.476322      0.347449
  C      -4.078920      9.338667      1.610474
  C      -4.564062      8.357207      2.470794
  F      -3.992027      8.265672      3.689054
  C      -5.625802      7.509691      2.121739
  C      -6.162747      6.393279      2.973009
  O      -7.379123      6.178818      2.997757
  N      -5.177545      5.662976      3.596706
  C      -5.502228      4.419220      3.896771
  C      -6.193686      7.693904      0.860059
  C     -11.732067     -3.157420      3.690460
  C     -11.019407     -2.586918      4.896601
  O     -10.993150     -3.202151      5.960591
  C     -10.341544     -1.260458      4.761495
  C     -10.310694     -0.554001      3.554076
  C      -9.660310      0.675559      3.467681
  C      -9.020146      1.169529      4.597967
  F      -8.410217      2.380503      4.489557
  C      -9.013021      0.497881      5.823417
  C      -8.339135      1.004761      7.063755
  O      -8.832444      0.833785      8.184424
  N      -7.133976      1.626719      6.846414
  C      -6.440934      2.217048      7.867231
  C      -9.703582     -0.715289      5.882975
  H      -3.615181      6.451352      0.390596
  H      -1.902126      5.924093      0.261950
  H      -3.100653      5.488090     -1.006690
  H      -5.438985      5.258809     -0.656953
  H      -7.707162      4.236684     -0.711460
  H      -5.133374     -1.220214      3.417715
  H      -4.139427      2.214846      2.090195
  H      -6.131588     10.815889     -1.810084
  H      -4.880763      9.819282     -2.552958
  H      -6.532988      9.782592     -3.226333
  H      -4.249782     10.232717     -0.330670
  H      -3.261576      9.976921      1.942936
  H      -6.476969      3.995962      3.614329
  H      -7.031056      7.061863      0.567241
  H     -12.187234     -4.113622      3.965231
  H     -11.027420     -3.310662      2.860663
  H     -12.512145     -2.468279      3.328361
  H     -10.797785     -0.951870      2.662451
  H      -9.632687      1.251972      2.536534
  H      -6.824134      2.390082      8.878522
  H      -9.733993     -1.261666      6.833056
86
Coordinates from ORCA-job orca E -6614.068231320396
  N      -5.055734     -0.105646      5.266942
  Mo     -5.456333      1.928932      5.449020
  N      -5.260365      2.523178      7.398936
  C      -4.022457      2.935466      7.990521
  C      -2.991178      1.990288      7.354301
  N      -3.232601      1.765234      5.876444
  C      -2.748801      0.383250      5.523881
  C      -3.834448     -0.645163      5.838816
  C      -2.522387      2.786695      5.039174
  C      -3.357448      4.043573      4.893460
  N      -4.717065      3.600184      4.568261
  H      -3.554505     -1.623084      5.408352
  H      -3.969685     -0.772759      6.922252
  H      -2.571108      0.366592      4.439574
  H      -1.797391      0.164334      6.030582
  H      -3.355320      4.673643      5.802493
  H      -2.953848      4.658310      4.079170
  H      -1.531073      2.991410      5.460404
  H      -2.387572      2.345761      4.037908
  H      -4.010911      2.821930      9.090129
  H      -3.813443      3.990746      7.753761
  H      -3.085412      1.011329      7.843770
  H      -1.957107      2.346405      7.498922
  C      -2.957591      5.629172      0.097165
  C      -3.285985      4.362288      0.859687
  O      -2.448908      3.816488      1.595191
  C      -4.655189      3.783236      0.721046
  C      -5.655635      4.360803     -0.083475
  C      -6.923419      3.798579     -0.139704
  C      -7.206216      2.652113      0.609251
  F      -8.443127      2.124024      0.548453
  C      -6.244061      2.056572      1.439470
  C      -6.462835      0.788129      2.194636
  O      -6.991356     -0.190130      1.684939
  N      -5.941279      0.812264      3.492739
  C      -5.386934     -0.294015      4.007168
  C      -4.967743      2.642510      1.473936
  C      -5.845360      9.933563     -2.361771
  C      -6.256452      8.773033     -1.443102
  O      -7.058565      7.928241     -1.815633
  C      -5.655260      8.695833     -0.075423
  C      -4.590323      9.515063      0.327290
  C      -4.024840      9.367373      1.591034
  C      -4.520733      8.388183      2.448497
  F      -3.958831      8.284271      3.674417
  C      -5.592217      7.553434      2.096028
  C      -6.158897      6.437306      2.958971
  O      -7.384916      6.245364      2.981821
  N      -5.187854      5.690398      3.608808
  C      -5.527158      4.442041      3.917576
  C      -6.154661      7.748197      0.830253
  C     -11.722664     -3.250228      3.758057
  C     -11.011293     -2.661485      4.953160
  O     -10.980732     -3.258665      6.016740
  C     -10.338799     -1.339515      4.806180
  C     -10.329571     -0.618158      3.574513
  C      -9.678497      0.594062      3.482033
  C      -9.033622      1.104774      4.597531
  F      -8.429162      2.324534      4.470561
  C      -9.011344      0.429262      5.838755
  C      -8.339576      0.963690      7.052140
  O      -8.824733      0.772834      8.173687
  N      -7.139894      1.606073      6.850858
  C      -6.443518      2.201659      7.875856
  C      -9.693240     -0.790091      5.920161
  H      -3.629416      6.437486      0.401591
  H      -1.920885      5.912899      0.294774
  H      -3.096490      5.491408     -0.983043
  H      -5.451925      5.260332     -0.667326
  H      -7.700591      4.241124     -0.747318
  H      -5.149383     -1.205673      3.430526
  H      -4.185779      2.207697      2.112812
  H      -6.040655     10.902388     -1.885387
  H      -4.761862      9.879160     -2.578922
  H      -6.404577      9.889684     -3.306084
  H      -4.195117     10.269321     -0.342370
  H      -3.200784      9.997122      1.928086
  H      -6.506267      4.024415      3.620818
  H      -7.005352      7.127519      0.536544
  H     -12.176649     -4.208970      4.039456
  H     -11.011360     -3.407728      2.931691
  H     -12.506564     -2.566578      3.390837
  H     -10.821576     -1.024659      2.695056
  H      -9.650799      1.135801      2.566047
  H      -6.826465      2.357547      8.892957
  H      -9.720715     -1.308134      6.859028
86
Coordinates from ORCA-job orca E -6614.071646766713
  N      -5.052537     -0.114325      5.273178
  Mo     -5.446604      1.919216      5.435596
  N      -5.260998      2.524505      7.385321
  C      -4.025341      2.938168      7.979542
  C      -2.992477      1.991421      7.357980
  N      -3.223833      1.756214      5.883360
  C      -2.746701      0.370020      5.546096
  C      -3.843196     -0.655188      5.860224
  C      -2.504754      2.774095      5.037605
  C      -3.333956      4.032699      4.877514
  N      -4.694414      3.590483      4.549700
  H      -3.565413     -1.635743      5.436308
  H      -3.987964     -0.776707      6.942766
  H      -2.559243      0.345565      4.464278
  H      -1.799780      0.151304      6.064809
  H      -3.333731      4.665757      5.781501
  H      -2.925201      4.644313      4.059611
  H      -1.510255      2.982329      5.461728
  H      -2.368857      2.327551      4.041810
  H      -4.022309      2.833147      9.076377
  H      -3.812706      3.990768      7.736918
  H      -3.092773      1.016506      7.852376
  H      -1.962018      2.349028      7.507777
  C      -2.941134      5.637281      0.082163
  C      -3.260647      4.378895      0.850877
  O      -2.422473      3.853956      1.584446
  C      -4.626054      3.791380      0.714961
  C      -5.627397      4.361430     -0.089951
  C      -6.900043      3.794979     -0.145670
  C      -7.161020      2.647054      0.596464
  F      -8.400338      2.113601      0.531782
  C      -6.196020      2.055030      1.426956
  C      -6.425760      0.781595      2.182681
  O      -6.956482     -0.200986      1.665700
  N      -5.918157      0.802410      3.482182
  C      -5.376414     -0.306049      3.998273
  C      -4.934766      2.651114      1.467964
  C      -5.901251      9.896132     -2.324060
  C      -6.290470      8.742238     -1.421172
  O      -7.080897      7.881240     -1.804273
  C      -5.685708      8.669851     -0.056055
  C      -4.624934      9.499297      0.347902
  C      -4.063320      9.355174      1.614605
  C      -4.553755      8.370648      2.470178
  F      -3.986905      8.272420      3.693074
  C      -5.614601      7.526265      2.112035
  C      -6.160285      6.407953      2.962308
  O      -7.381050      6.198200      2.981867
  N      -5.180039      5.675683      3.596841
  C      -5.506819      4.431512      3.898773
  C      -6.178103      7.716721      0.846465
  C     -11.739759     -3.206693      3.741193
  C     -11.026354     -2.628613      4.944841
  O     -11.000635     -3.233334      6.013077
  C     -10.348327     -1.301630      4.796192
  C     -10.325907     -0.600316      3.577527
  C      -9.674488      0.623936      3.476935
  C      -9.029718      1.130070      4.596575
  F      -8.417478      2.337019      4.473570
  C      -9.016455      0.466176      5.832045
  C      -8.340382      0.990182      7.057950
  O      -8.828251      0.819660      8.181267
  N      -7.138034      1.615270      6.841865
  C      -6.442578      2.211413      7.861302
  C      -9.706062     -0.745858      5.908163
  H      -3.618096      6.446942      0.384113
  H      -1.905106      5.929693      0.279603
  H      -3.081432      5.487124     -0.998071
  H      -5.430265      5.262199     -0.671930
  H      -7.694307      4.236928     -0.748900
  H      -5.138986     -1.212689      3.417946
  H      -4.164238      2.227024      2.107898
  H      -6.092052     10.861580     -1.834355
  H      -4.824205      9.857400     -2.555723
  H      -6.473312      9.837183     -3.257323
  H      -4.222880     10.258698     -0.327564
  H      -3.242708      9.991505      1.952681
  H      -6.483122      4.010840      3.608303
  H      -7.017662      7.087769      0.547460
  H     -12.197976     -4.163150      4.020246
  H     -11.034143     -3.367072      2.908667
  H     -12.513740     -2.517271      3.375971
  H     -10.816563     -1.007767      2.695894
  H      -9.650132      1.189242      2.541187
  H      -6.824676      2.377569      8.875349
  H      -9.732464     -1.281337      6.862697
86
Coordinates from ORCA-job orca E -6614.070591864458
  N      -5.041798     -0.126032      5.283592
  Mo     -5.447720      1.905319      5.450606
  N      -5.264964      2.524075      7.402555
  C      -4.024248      2.934437      7.995721
  C      -2.986880      1.983149      7.376075
  N      -3.219307      1.743169      5.900807
  C      -2.737158      0.358653      5.574575
  C      -3.834240     -0.668941      5.881162
  C      -2.502042      2.754535      5.041799
  C      -3.332294      4.010346      4.871362
  N      -4.693273      3.571530      4.549667
  H      -3.547514     -1.645437      5.455958
  H      -3.983875     -0.797903      6.964926
  H      -2.536885      0.334551      4.497770
  H      -1.796045      0.140846      6.106257
  H      -3.329825      4.644101      5.767901
  H      -2.925379      4.615732      4.048697
  H      -1.502708      2.962468      5.463097
  H      -2.371064      2.305944      4.051768
  H      -4.019434      2.835180      9.095328
  H      -3.811734      3.983420      7.750387
  H      -3.086541      1.011084      7.873060
  H      -1.953197      2.337881      7.526422
  C      -2.934290      5.650648      0.077364
  C      -3.248883      4.379233      0.829759
  O      -2.395771      3.844410      1.540218
  C      -4.614343      3.788981      0.704814
  C      -5.621494      4.356597     -0.088509
  C      -6.890641      3.787573     -0.132841
  C      -7.137863      2.639219      0.607780
  F      -8.375731      2.104764      0.558287
  C      -6.168838      2.048461      1.425739
  C      -6.400182      0.776082      2.182187
  O      -6.942959     -0.204049      1.682268
  N      -5.896936      0.800335      3.479432
  C      -5.363216     -0.308678      3.997258
  C      -4.910557      2.645702      1.455136
  C      -5.988643      9.826234     -2.290772
  C      -6.354262      8.688748     -1.384145
  O      -7.149496      7.825430     -1.746097
  C      -5.721277      8.629800     -0.040913
  C      -4.649608      9.457181      0.333380
  C      -4.068049      9.321190      1.584317
  C      -4.550983      8.346479      2.452843
  F      -3.967862      8.256922      3.661097
  C      -5.623753      7.504437      2.123846
  C      -6.164577      6.391982      2.984613
  O      -7.381702      6.189125      3.026335
  N      -5.180223      5.656250      3.602387
  C      -5.507135      4.412691      3.901990
  C      -6.203941      7.687915      0.873587
  C     -11.719861     -3.142148      3.670756
  C     -11.017055     -2.567266      4.880860
  O     -11.000824     -3.181133      5.947065
  C     -10.336251     -1.244481      4.751870
  C     -10.296992     -0.533321      3.539075
  C      -9.645348      0.697118      3.459455
  C      -9.014185      1.191061      4.597980
  F      -8.406848      2.408052      4.493821
  C      -9.015625      0.515975      5.827038
  C      -8.349438      1.024965      7.074906
  O      -8.854156      0.865885      8.194626
  N      -7.135104      1.630777      6.860680
  C      -6.443212      2.219130      7.879687
  C      -9.706411     -0.700649      5.882373
  H      -3.599120      6.477869      0.400160
  H      -1.891186      5.934129      0.267920
  H      -3.098240      5.507783     -1.000062
  H      -5.435009      5.258768     -0.669189
  H      -7.690632      4.229931     -0.725141
  H      -5.117116     -1.203479      3.405671
  H      -4.120499      2.216683      2.079710
  H      -6.151471     10.801751     -1.793092
  H      -4.926847      9.783795     -2.563079
  H      -6.590331      9.750507     -3.196182
  H      -4.264814     10.207882     -0.346248
  H      -3.247950      9.955798      1.904694
  H      -6.482422      3.989234      3.628219
  H      -7.050370      7.059806      0.598113
  H     -12.177348     -4.093521      3.945755
  H     -11.007684     -3.300111      2.852133
  H     -12.501103     -2.456667      3.296205
  H     -10.776644     -0.930486      2.638891
  H      -9.604493      1.258003      2.539014
  H      -6.824683      2.391958      8.891613
  H      -9.751779     -1.229524      6.820193
86
Coordinates from ORCA-job orca E -6614.071668849564
  N      -5.038658     -0.123773      5.279756
  Mo     -5.444745      1.908414      5.447171
  N      -5.260629      2.519987      7.395448
  C      -4.023385      2.934513      7.986547
  C      -2.988727      1.988460      7.367279
  N      -3.220398      1.751524      5.893007
  C      -2.736704      0.367710      5.561862
  C      -3.828597     -0.662493      5.870479
  C      -2.504902      2.768735      5.039099
  C      -3.336794      4.023764      4.872521
  N      -4.696453      3.579068      4.549368
  H      -3.542720     -1.639022      5.444830
  H      -3.974922     -0.792318      6.952178
  H      -2.541537      0.345460      4.484044
  H      -1.793723      0.151543      6.087300
  H      -3.337100      4.658173      5.771544
  H      -2.930204      4.632700      4.051464
  H      -1.508156      2.979750      5.460554
  H      -2.371665      2.320592      4.046201
  H      -4.019171      2.833703      9.084354
  H      -3.811262      3.985066      7.739222
  H      -3.088205      1.014691      7.863782
  H      -1.958394      2.345911      7.516083
  C      -2.945351      5.641014      0.081312
  C      -3.251515      4.373824      0.838823
  O      -2.400889      3.840246      1.550740
  C      -4.619293      3.786380      0.714449
  C      -5.629439      4.357811     -0.075585
  C      -6.897722      3.791051     -0.121276
  C      -7.149569      2.642234      0.617563
  F      -8.390157      2.111021      0.566933
  C      -6.178782      2.048483      1.433768
  C      -6.405569      0.776082      2.188357
  O      -6.938526     -0.203935      1.682426
  N      -5.898568      0.799867      3.485695
  C      -5.354988     -0.309404      4.000042
  C      -4.916647      2.643159      1.462489
  C      -5.938761      9.865132     -2.319840
  C      -6.324493      8.715325     -1.410607
  O      -7.121015      7.854601     -1.782950
  C      -5.712146      8.645761     -0.050444
  C      -4.643389      9.473102      0.340548
  C      -4.073133      9.330852      1.601622
  C      -4.561408      8.350083      2.463077
  F      -3.986880      8.253567      3.680346
  C      -5.630165      7.508034      2.117725
  C      -6.170054      6.392601      2.971960
  O      -7.389036      6.184038      3.001073
  N      -5.185378      5.659711      3.596986
  C      -5.511995      4.417447      3.901163
  C      -6.202211      7.697044      0.858146
  C     -11.733783     -3.156413      3.694065
  C     -11.031812     -2.582349      4.904364
  O     -11.019291     -3.192614      5.970255
  C     -10.345990     -1.261848      4.769982
  C     -10.307765     -0.553318      3.556128
  C      -9.648325      0.664213      3.472230
  C      -9.011495      1.157562      4.602675
  F      -8.396654      2.369178      4.491120
  C      -9.013934      0.487447      5.831518
  C      -8.344463      1.000174      7.065416
  O      -8.846531      0.834681      8.184823
  N      -7.132581      1.615024      6.853440
  C      -6.440230      2.208368      7.872804
  C      -9.710266     -0.721317      5.894263
  H      -3.617667      6.453572      0.402761
  H      -1.907095      5.929876      0.268701
  H      -3.103585      5.498992     -1.000557
  H      -5.440957      5.260017     -0.654480
  H      -7.698112      4.235290     -0.712502
  H      -5.105637     -1.206248      3.410866
  H      -4.137185      2.215784      2.089082
  H      -6.128129     10.830162     -1.833782
  H      -4.864140      9.824909     -2.555494
  H      -6.513240      9.804248     -3.250077
  H      -4.247605     10.229126     -0.337197
  H      -3.249948      9.965486      1.931620
  H      -6.487584      3.993719      3.620920
  H      -7.046718      7.069135      0.569371
  H     -12.199099     -4.109224      3.966729
  H     -11.017152     -3.317414      2.874408
  H     -12.505123     -2.467275      3.318879
  H     -10.793103     -0.948362      2.663116
  H      -9.611587      1.232793      2.542488
  H      -6.822528      2.377800      8.885516
  H      -9.748945     -1.262621      6.844257
86
Coordinates from ORCA-job orca E -6614.069791423750
  N      -5.065723     -0.111992      5.267382
  Mo     -5.446297      1.919851      5.432214
  N      -5.254653      2.522562      7.385667
  C      -4.017888      2.935693      7.979928
  C      -2.990323      1.985384      7.356475
  N      -3.223761      1.746911      5.882624
  C      -2.757003      0.357423      5.540153
  C      -3.866264     -0.657677      5.855266
  C      -2.501136      2.760428      5.043598
  C      -3.325018      4.023191      4.888627
  N      -4.687404      3.587834      4.556726
  H      -3.603168     -1.642166      5.432400
  H      -4.014008     -0.769336      6.935153
  H      -2.574968      0.328196      4.451447
  H      -1.805483      0.134235      6.056125
  H      -3.323836      4.654251      5.796738
  H      -2.912958      4.635361      4.076441
  H      -1.510778      2.964446      5.469006
  H      -2.364127      2.312503      4.047735
  H      -4.015356      2.831499      9.076053
  H      -3.801146      3.989720      7.737922
  H      -3.093843      1.011022      7.851482
  H      -1.958077      2.343510      7.504252
  C      -2.907297      5.657505      0.104542
  C      -3.249661      4.395432      0.872943
  O      -2.425407      3.859130      1.619567
  C      -4.614813      3.818148      0.728301
  C      -5.598979      4.399228     -0.087283
  C      -6.886696      3.841779     -0.149720
  C      -7.162320      2.689276      0.589558
  F      -8.397839      2.161043      0.513566
  C      -6.199603      2.085848      1.426365
  C      -6.430911      0.804305      2.173147
  O      -6.955134     -0.180800      1.629190
  N      -5.925359      0.809679      3.479431
  C      -5.387055     -0.300916      3.994764
  C      -4.941883      2.676470      1.481991
  C      -5.935149      9.859029     -2.339775
  C      -6.311869      8.714219     -1.428601
  O      -7.097973      7.854145     -1.803942
  C      -5.693223      8.652919     -0.067753
  C      -4.637190      9.483570      0.328042
  C      -4.069354      9.348026      1.595257
  C      -4.550024      8.371884      2.460850
  F      -3.981879      8.282408      3.686842
  C      -5.604170      7.526422      2.110324
  C      -6.151827      6.414405      2.974642
  O      -7.375031      6.212888      3.003781
  N      -5.170532      5.681171      3.610141
  C      -5.497291      4.435569      3.909400
  C      -6.172844      7.707733      0.843047
  C     -11.743075     -3.215854      3.743690
  C     -11.020949     -2.650699      4.951290
  O     -10.991970     -3.254172      6.018833
  C     -10.346950     -1.315776      4.800044
  C     -10.330407     -0.615597      3.582557
  C      -9.687796      0.627228      3.470875
  C      -9.041744      1.140647      4.586741
  F      -8.424539      2.337821      4.470268
  C      -9.020072      0.469391      5.828893
  C      -8.338776      0.989646      7.060895
  O      -8.811654      0.817057      8.186914
  N      -7.139733      1.611482      6.844113
  C      -6.435961      2.203392      7.864097
  C      -9.706537     -0.745863      5.904239
  H      -3.575804      6.470940      0.396309
  H      -1.868268      5.943905      0.308437
  H      -3.039271      5.509581     -0.974710
  H      -5.381293      5.301104     -0.671341
  H      -7.669627      4.290300     -0.760739
  H      -5.146339     -1.203829      3.415783
  H      -4.179992      2.245276      2.132074
  H      -6.106638     10.831954     -1.843701
  H      -4.864422      9.815696     -2.596476
  H      -6.528597      9.789464     -3.260512
  H      -4.239249     10.237546     -0.356374
  H      -3.249341      9.985515      1.925437
  H      -6.476672      4.020850      3.612106
  H      -7.012143      7.078136      0.553117
  H     -12.198022     -4.175274      4.022566
  H     -11.050760     -3.374660      2.894694
  H     -12.513273     -2.516311      3.391470
  H     -10.817370     -1.037837      2.712023
  H      -9.666040      1.190992      2.535628
  H      -6.812919      2.362900      8.881822
  H      -9.731660     -1.272467      6.853249
86
Coordinates from ORCA-job orca E -6614.071656730739
  N      -5.065187     -0.114267      5.270523
  Mo     -5.455493      1.919832      5.431000
  N      -5.270712      2.527285      7.382504
  C      -4.033902      2.938346      7.976931
  C      -3.000466      1.989607      7.358054
  N      -3.230480      1.751816      5.884043
  C      -2.754704      0.364363      5.550933
  C      -3.858737     -0.658987      5.862319
  C      -2.508894      2.767124      5.036753
  C      -3.336253      4.027075      4.873317
  N      -4.696892      3.588120      4.543802
  H      -3.584165     -1.640310      5.438602
  H      -4.007181     -0.779908      6.946662
  H      -2.562819      0.338761      4.467986
  H      -1.807618      0.144637      6.075188
  H      -3.336709      4.659842      5.775139
  H      -2.925239      4.637366      4.055659
  H      -1.513622      2.973968      5.461308
  H      -2.372653      2.320488      4.043407
  H      -4.031662      2.835456      9.074439
  H      -3.819362      3.989961      7.732193
  H      -3.102066      1.016010      7.855584
  H      -1.969351      2.346860      7.507218
  C      -2.917891      5.650483      0.090470
  C      -3.241541      4.386988      0.852349
  O      -2.404381      3.855149      1.581602
  C      -4.608640      3.802289      0.715538
  C      -5.610144      4.375254     -0.086496
  C      -6.880421      3.809298     -0.145459
  C      -7.142201      2.659418      0.592000
  F      -8.384291      2.127510      0.525010
  C      -6.184048      2.066113      1.423011
  C      -6.422241      0.791328      2.175640
  O      -6.953152     -0.187690      1.658305
  N      -5.924508      0.808865      3.477959
  C      -5.383490     -0.300510      3.990419
  C      -4.919073      2.660727      1.465209
  C      -5.927959      9.901663     -2.316726
  C      -6.305673      8.750180     -1.417825
  O      -7.101991      7.891180     -1.794426
  C      -5.685404      8.674953     -0.062132
  C      -4.615214      9.500037      0.332348
  C      -4.043904      9.351863      1.593021
  C      -4.534719      8.368424      2.452502
  F      -3.957750      8.266962      3.669054
  C      -5.604570      7.528869      2.103427
  C      -6.151625      6.413916      2.957258
  O      -7.374411      6.209981      2.980886
  N      -5.172704      5.675232      3.589627
  C      -5.504874      4.431824      3.892677
  C      -6.176435      7.722992      0.843185
  C     -11.743358     -3.225614      3.760151
  C     -11.025509     -2.639857      4.953400
  O     -10.991372     -3.240637      6.022686
  C     -10.352068     -1.313952      4.800107
  C     -10.332882     -0.615302      3.581158
  C      -9.683983      0.610563      3.479709
  C      -9.037878      1.119045      4.599669
  F      -8.427628      2.327915      4.475144
  C      -9.022912      0.459074      5.834840
  C      -8.347790      0.988118      7.061415
  O      -8.835476      0.822136      8.183737
  N      -7.144565      1.613069      6.843109
  C      -6.450250      2.210369      7.860487
  C      -9.709437     -0.755495      5.912485
  H      -3.591576      6.461451      0.397203
  H      -1.878896      5.938555      0.290010
  H      -3.059327      5.507376     -0.991595
  H      -5.414925      5.277218     -0.664643
  H      -7.675727      4.253825     -0.746788
  H      -5.134990     -1.199364      3.400166
  H      -4.145586      2.232824      2.103583
  H      -6.101140     10.868125     -1.819190
  H      -4.856241      9.861232     -2.569542
  H      -6.520649      9.840943     -3.234778
  H      -4.214575     10.258818     -0.345019
  H      -3.217572      9.984233      1.924141
  H      -6.482098      4.013842      3.603682
  H      -7.021156      7.098029      0.550848
  H     -12.194311     -4.180487      4.048177
  H     -11.041344     -3.386882      2.932226
  H     -12.528949     -2.541582      3.392997
  H     -10.824588     -1.023911      2.697547
  H      -9.660723      1.170194      2.546252
  H      -6.830803      2.372097      8.875746
  H      -9.734684     -1.286870      6.865227
86
Coordinates from ORCA-job orca E -6614.069719657058
  N      -5.018602     -0.129734      5.278845
  Mo     -5.427259      1.900093      5.453228
  N      -5.243136      2.511032      7.404276
  C      -4.007524      2.929570      7.995564
  C      -2.973682      1.984087      7.374407
  N      -3.206111      1.745666      5.899423
  C      -2.723827      0.360796      5.571008
  C      -3.810409     -0.669596      5.868810
  C      -2.491875      2.763026      5.040841
  C      -3.323727      4.017814      4.876500
  N      -4.683688      3.572926      4.554936
  H      -3.520471     -1.643320      5.438042
  H      -3.959041     -0.807313      6.945816
  H      -2.517610      0.336813      4.505536
  H      -1.796823      0.144151      6.102045
  H      -3.324869      4.651222      5.777442
  H      -2.917238      4.628245      4.055749
  H      -1.491494      2.976705      5.459319
  H      -2.362029      2.312155      4.044421
  H      -4.002896      2.828491      9.093496
  H      -3.797306      3.980479      7.750255
  H      -3.073717      1.009539      7.867965
  H      -1.942700      2.342007      7.524453
  C      -2.951060      5.638471      0.071909
  C      -3.252455      4.382245      0.842956
  O      -2.402583      3.861256      1.561791
  C      -4.616437      3.792778      0.717964
  C      -5.619665      4.361564     -0.081201
  C      -6.889570      3.794374     -0.127396
  C      -7.137932      2.646899      0.615358
  F      -8.372625      2.112713      0.560516
  C      -6.159211      2.052167      1.433562
  C      -6.382624      0.778725      2.190005
  O      -6.911938     -0.205127      1.685346
  N      -5.884977      0.801035      3.487471
  C      -5.334954     -0.308275      4.001195
  C      -4.908268      2.649370      1.467736
  C      -5.958319      9.777744     -2.331358
  C      -6.343867      8.634971     -1.403969
  O      -7.111955      7.755538     -1.777074
  C      -5.756503      8.590825     -0.031029
  C      -4.717791      9.439048      0.364744
  C      -4.152138      9.319488      1.628844
  C      -4.615583      8.340911      2.488006
  F      -4.043821      8.267973      3.707012
  C      -5.664676      7.477277      2.142994
  C      -6.186399      6.361090      2.996138
  O      -7.390982      6.132793      3.033721
  N      -5.192229      5.651471      3.611604
  C      -5.508006      4.408967      3.910557
  C      -6.230200      7.643871      0.879829
  C     -11.747387     -3.063235      3.630238
  C     -11.046051     -2.525489      4.861019
  O     -11.049470     -3.161069      5.918065
  C     -10.344295     -1.207348      4.750802
  C     -10.301213     -0.473481      3.546127
  C      -9.630840      0.736800      3.479118
  C      -8.988778      1.205223      4.612826
  F      -8.367078      2.422909      4.510232
  C      -8.995428      0.511847      5.831878
  C      -8.318607      0.997524      7.069029
  O      -8.820566      0.818236      8.191638
  N      -7.107894      1.609091      6.858316
  C      -6.419422      2.196523      7.879850
  C      -9.701403     -0.694660      5.882025
  H      -3.630095      6.457991      0.379366
  H      -1.919163      5.935692      0.263451
  H      -3.103639      5.476896     -1.006922
  H      -5.427207      5.263797     -0.664912
  H      -7.683279      4.234888     -0.725218
  H      -5.080276     -1.195140      3.415668
  H      -4.129902      2.224480      2.096725
  H      -6.184301     10.736635     -1.863143
  H      -4.884839      9.757347     -2.541207
  H      -6.496933      9.699509     -3.280652
  H      -4.346534     10.192964     -0.308458
  H      -3.353076      9.970834      1.963490
  H      -6.483465      3.980720      3.631035
  H      -7.053253      6.997980      0.588247
  H     -12.226549     -4.021398      3.878424
  H     -11.030608     -3.213133      2.794929
  H     -12.497521     -2.354717      3.274611
  H     -10.790946     -0.845749      2.646321
  H      -9.590597      1.317961      2.561337
  H      -6.803766      2.368964      8.891806
  H      -9.745212     -1.248558      6.820671
86
Coordinates from ORCA-job orca E -6614.071595106943
  N      -5.034210     -0.122331      5.285379
  Mo     -5.444568      1.907339      5.457198
  N      -5.256392      2.517457      7.407407
  C      -4.018653      2.931947      7.997736
  C      -2.984474      1.985741      7.375670
  N      -3.218676      1.750794      5.900948
  C      -2.731312      0.369045      5.569355
  C      -3.821134     -0.662131      5.873453
  C      -2.507055      2.768508      5.048043
  C      -3.340966      4.021890      4.882525
  N      -4.699969      3.577019      4.559171
  H      -3.534308     -1.635669      5.444250
  H      -3.966352     -0.796595      6.954700
  H      -2.532458      0.349074      4.493049
  H      -1.790579      0.152865      6.097225
  H      -3.341644      4.655441      5.782235
  H      -2.935259      4.631201      4.062560
  H      -1.511863      2.979987      5.468880
  H      -2.373340      2.321730      4.055686
  H      -4.012352      2.829692      9.095663
  H      -3.808113      3.982311      7.751871
  H      -3.082718      1.011535      7.870236
  H      -1.953669      2.341868      7.524237
  C      -2.965838      5.630477      0.072886
  C      -3.271311      4.367158      0.832281
  O      -2.416110      3.836462      1.544499
  C      -4.637417      3.779079      0.712099
  C      -5.648179      4.346004     -0.080728
  C      -6.920530      3.778875     -0.120867
  C      -7.169738      2.633097      0.623094
  F      -8.406492      2.099588      0.575959
  C      -6.192285      2.043291      1.438744
  C      -6.410128      0.773208      2.194416
  O      -6.937090     -0.211671      1.684609
  N      -5.902938      0.800377      3.493715
  C      -5.351005     -0.305361      4.006749
  C      -4.933520      2.639581      1.465935
  C      -5.939212      9.866717     -2.323775
  C      -6.323826      8.716026     -1.415147
  O      -7.122990      7.858031     -1.787224
  C      -5.703772      8.647325     -0.058520
  C      -4.633449      9.473902      0.330804
  C      -4.061231      9.332302      1.591332
  C      -4.552884      8.352423      2.456037
  F      -3.981790      8.255930      3.675974
  C      -5.620301      7.511087      2.110884
  C      -6.168797      6.395802      2.971238
  O      -7.391488      6.193046      2.999281
  N      -5.187376      5.658047      3.602746
  C      -5.515628      4.415132      3.910358
  C      -6.191538      7.699642      0.850370
  C     -11.718346     -3.148611      3.661753
  C     -11.021274     -2.581867      4.883735
  O     -11.012133     -3.197580      5.944803
  C     -10.337771     -1.256445      4.762179
  C     -10.301884     -0.540126      3.554631
  C      -9.648452      0.687437      3.476621
  C      -9.012738      1.177020      4.610040
  F      -8.399614      2.385859      4.512033
  C      -9.010718      0.493945      5.836613
  C      -8.338946      0.996381      7.077418
  O      -8.837016      0.825487      8.197422
  N      -7.128179      1.610061      6.866520
  C      -6.434169      2.200359      7.886764
  C      -9.704393     -0.717217      5.889039
  H      -3.639813      6.445821      0.390630
  H      -1.927850      5.920326      0.259708
  H      -3.122117      5.482341     -1.004591
  H      -5.461139      5.245896     -0.663577
  H      -7.720227      4.218757     -0.713764
  H      -5.090139     -1.198345      3.412774
  H      -4.154373      2.217144      2.095968
  H      -6.120691     10.838572     -1.833511
  H      -4.863685      9.821580     -2.566756
  H      -6.521705      9.806095     -3.250491
  H      -4.237780     10.229016     -0.348076
  H      -3.236747      9.966708      1.920348
  H      -6.491412      3.992811      3.631111
  H      -7.038581      7.071792      0.563633
  H     -12.184596     -4.103279      3.921352
  H     -11.001648     -3.303896      2.838107
  H     -12.482372     -2.456729      3.292361
  H     -10.784742     -0.935453      2.662006
  H      -9.614338      1.264412      2.550121
  H      -6.813878      2.365818      8.901213
  H      -9.741999     -1.262538      6.832975
86
Coordinates from ORCA-job orca E -6614.070108600262
  N      -5.072560     -0.116955      5.264583
  Mo     -5.446151      1.916737      5.415920
  N      -5.269284      2.535087      7.367086
  C      -4.031731      2.949306      7.964374
  C      -3.002304      1.994896      7.353479
  N      -3.227043      1.745430      5.879477
  C      -2.762132      0.351548      5.548580
  C      -3.881326     -0.663855      5.864044
  C      -2.493814      2.754169      5.029927
  C      -3.309801      4.020300      4.865146
  N      -4.674807      3.585655      4.535240
  H      -3.617605     -1.649823      5.440592
  H      -4.035833     -0.777030      6.947133
  H      -2.571597      0.316745      4.454666
  H      -1.809344      0.130129      6.076658
  H      -3.307274      4.657410      5.770079
  H      -2.892549      4.626878      4.045974
  H      -1.496773      2.958980      5.455387
  H      -2.360797      2.297599      4.033031
  H      -4.034767      2.854849      9.061787
  H      -3.809322      4.001311      7.713672
  H      -3.113861      1.023870      7.855199
  H      -1.968513      2.353739      7.503887
  C      -2.900423      5.668877      0.088772
  C      -3.223793      4.401175      0.857565
  O      -2.391857      3.868342      1.588179
  C      -4.592838      3.816316      0.721835
  C      -5.594937      4.395214     -0.077059
  C      -6.858597      3.827970     -0.142067
  C      -7.126759      2.672109      0.592533
  F      -8.373227      2.142110      0.526790
  C      -6.172875      2.072343      1.421844
  C      -6.409164      0.787968      2.166690
  O      -6.934312     -0.192126      1.632591
  N      -5.917127      0.797714      3.470142
  C      -5.383075     -0.310513      3.986369
  C      -4.905280      2.667277      1.466746
  C      -5.950384      9.879937     -2.300736
  C      -6.318950      8.731959     -1.401138
  O      -7.103656      7.864930     -1.778908
  C      -5.701774      8.664664     -0.043605
  C      -4.641262      9.497868      0.353330
  C      -4.075039      9.355144      1.617271
  C      -4.552439      8.369856      2.472494
  F      -3.972361      8.276294      3.687042
  C      -5.612218      7.521501      2.120104
  C      -6.140909      6.403510      2.961223
  O      -7.359256      6.187957      2.983607
  N      -5.155614      5.674628      3.584997
  C      -5.483933      4.431300      3.884640
  C      -6.187398      7.710283      0.861617
  C     -11.763688     -3.226996      3.799382
  C     -11.042119     -2.626337      4.971609
  O     -11.011240     -3.210278      6.055023
  C     -10.361076     -1.309310      4.791673
  C     -10.323702     -0.628978      3.558850
  C      -9.661146      0.585076      3.446388
  C      -9.022733      1.102194      4.569539
  F      -8.399539      2.307826      4.429491
  C      -9.030160      0.466447      5.814621
  C      -8.368811      1.014837      7.040092
  O      -8.874455      0.870171      8.158753
  N      -7.150328      1.623230      6.824604
  C      -6.452993      2.226068      7.839583
  C      -9.726373     -0.740351      5.903531
  H      -3.568162      6.473853      0.394463
  H      -1.861350      5.961344      0.282478
  H      -3.047506      5.526861     -0.997447
  H      -5.396702      5.302735     -0.652577
  H      -7.653490      4.277829     -0.743115
  H      -5.137791     -1.209107      3.406099
  H      -4.129185      2.233219      2.102530
  H      -6.132108     10.840305     -1.802730
  H      -4.883983      9.850291     -2.552259
  H      -6.536623      9.812327     -3.220169
  H      -4.238132     10.259794     -0.328413
  H      -3.255939      9.994819      1.950374
  H      -6.464715      4.011931      3.596032
  H      -7.021452      7.077642      0.565778
  H     -12.215858     -4.169087      4.118867
  H     -11.058620     -3.409572      2.985306
  H     -12.564380     -2.543391      3.409825
  H     -10.807680     -1.048145      2.676672
  H      -9.618812      1.124665      2.506413
  H      -6.835516      2.398207      8.851374
  H      -9.767384     -1.255856      6.864915
86
Coordinates from ORCA-job orca E -6614.071735751156
  N      -5.054851     -0.118670      5.269120
  Mo     -5.449927      1.915105      5.433272
  N      -5.266477      2.521820      7.385234
  C      -4.031191      2.933560      7.979449
  C      -2.996970      1.985753      7.360867
  N      -3.225357      1.749732      5.887777
  C      -2.746079      0.363046      5.555693
  C      -3.847703     -0.663431      5.861002
  C      -2.506617      2.766744      5.041322
  C      -3.336715      4.025286      4.876346
  N      -4.695323      3.584702      4.544779
  H      -3.569334     -1.642411      5.433842
  H      -3.998087     -0.790521      6.943359
  H      -2.548104      0.339390      4.475985
  H      -1.802787      0.143274      6.083852
  H      -3.340961      4.656655      5.777244
  H      -2.925475      4.637320      4.060640
  H      -1.513349      2.975054      5.466372
  H      -2.367855      2.321618      4.050332
  H      -4.028981      2.829695      9.076390
  H      -3.818252      3.985220      7.735305
  H      -3.097989      1.011315      7.856729
  H      -1.967585      2.342482      7.511392
  C      -2.913167      5.649286      0.089654
  C      -3.238684      4.384504      0.851847
  O      -2.401775      3.849083      1.579382
  C      -4.606063      3.802862      0.717560
  C      -5.604903      4.377666     -0.083479
  C      -6.881127      3.814736     -0.138133
  C      -7.140618      2.664427      0.599201
  F      -8.381858      2.134205      0.535268
  C      -6.179446      2.068356      1.426497
  C      -6.416513      0.792474      2.177609
  O      -6.948209     -0.184889      1.662539
  N      -5.919426      0.809126      3.479001
  C      -5.369852     -0.299422      3.987419
  C      -4.916837      2.661160      1.467320
  C      -5.936171      9.884545     -2.324571
  C      -6.314548      8.732925     -1.421288
  O      -7.104925      7.870420     -1.798059
  C      -5.699891      8.661743     -0.062092
  C      -4.637844      9.491863      0.334892
  C      -4.066990      9.347743      1.596341
  C      -4.549993      8.363177      2.454014
  F      -3.973792      8.265356      3.671443
  C      -5.615587      7.518373      2.104769
  C      -6.157805      6.401760      2.958111
  O      -7.377335      6.191884      2.980870
  N      -5.176485      5.669265      3.590156
  C      -5.505006      4.426120      3.893335
  C      -6.186096      7.708584      0.843117
  C     -11.748620     -3.196646      3.739524
  C     -11.034519     -2.621536      4.943205
  O     -11.009551     -3.226827      6.010447
  C     -10.353576     -1.298925      4.798239
  C     -10.330689     -0.594286      3.581430
  C      -9.677420      0.629829      3.483708
  C      -9.030736      1.131270      4.604444
  F      -8.416439      2.338944      4.483462
  C      -9.019308      0.466123      5.836838
  C      -8.340699      0.985794      7.063597
  O      -8.827051      0.819964      8.186600
  N      -7.137758      1.605322      6.846643
  C      -6.444826      2.203198      7.863089
  C      -9.709761     -0.747949      5.912334
  H      -3.585829      6.463344      0.394816
  H      -1.872816      5.936343      0.290260
  H      -3.055442      5.504844     -0.992194
  H      -5.407674      5.280194     -0.662330
  H      -7.677676      4.261526     -0.737625
  H      -5.113533     -1.190706      3.393996
  H      -4.143248      2.231014      2.103504
  H      -6.121725     10.848020     -1.832085
  H      -4.862265      9.849270     -2.568082
  H      -6.518152      9.820943     -3.249725
  H      -4.247072     10.251449     -0.338799
  H      -3.248285      9.984459      1.930055
  H      -6.479802      4.006122      3.603265
  H      -7.026542      7.078838      0.549937
  H     -12.206794     -4.154451      4.018456
  H     -11.044023     -3.356567      2.907707
  H     -12.523379     -2.505793      3.375496
  H     -10.823709     -0.995527      2.694987
  H      -9.651366      1.193800      2.552232
  H      -6.827274      2.367037      8.877731
  H      -9.737917     -1.282655      6.862154
86
Coordinates from ORCA-job orca E -6614.070865733606
  N      -5.040781     -0.122361      5.282672
  Mo     -5.448175      1.904581      5.457076
  N      -5.259355      2.521818      7.409907
  C      -4.018511      2.940981      8.000627
  C      -2.984570      1.992279      7.379502
  N      -3.223498      1.744896      5.900940
  C      -2.743752      0.358575      5.578711
  C      -3.837140     -0.666646      5.874842
  C      -2.504668      2.753698      5.035948
  C      -3.330601      4.011224      4.870954
  N      -4.698371      3.571996      4.557225
  H      -3.553424     -1.641268      5.445693
  H      -3.988721     -0.800731      6.952397
  H      -2.534344      0.329507      4.509723
  H      -1.816573      0.143321      6.115539
  H      -3.319651      4.650384      5.773484
  H      -2.924506      4.612700      4.042215
  H      -1.498606      2.963077      5.451135
  H      -2.383696      2.296658      4.035176
  H      -4.010990      2.844754      9.102256
  H      -3.806890      3.990688      7.749820
  H      -3.085163      1.021342      7.880767
  H      -1.946629      2.350871      7.523537
  C      -2.979596      5.646035      0.053600
  C      -3.274490      4.394406      0.823975
  O      -2.415848      3.881351      1.544103
  C      -4.638383      3.796218      0.700338
  C      -5.653920      4.354234     -0.099457
  C      -6.914664      3.778624     -0.146251
  C      -7.162561      2.636168      0.602255
  F      -8.397905      2.096481      0.552253
  C      -6.181608      2.052974      1.422902
  C      -6.392529      0.780002      2.177489
  O      -6.907685     -0.211430      1.654756
  N      -5.900983      0.805007      3.485437
  C      -5.354599     -0.305538      4.003808
  C      -4.923969      2.656288      1.453759
  C      -5.933637      9.859314     -2.310497
  C      -6.319376      8.715330     -1.400642
  O      -7.118240      7.856357     -1.771488
  C      -5.704045      8.646684     -0.042289
  C      -4.631833      9.470694      0.343774
  C      -4.060982      9.328591      1.603836
  C      -4.555974      8.349718      2.470494
  F      -3.985651      8.253617      3.689797
  C      -5.622102      7.509915      2.126145
  C      -6.170644      6.393237      2.984594
  O      -7.391325      6.193273      3.024504
  N      -5.186212      5.655664      3.607079
  C      -5.516418      4.412598      3.912668
  C      -6.193239      7.700281      0.867610
  C     -11.717574     -3.158827      3.683204
  C     -11.026548     -2.582315      4.901150
  O     -11.025807     -3.189513      5.968749
  C     -10.339561     -1.253669      4.765575
  C     -10.289122     -0.552190      3.551473
  C      -9.630232      0.668507      3.465867
  C      -9.003211      1.168145      4.599114
  F      -8.385562      2.375410      4.491826
  C      -9.014737      0.494978      5.836710
  C      -8.355619      1.013695      7.077695
  O      -8.875046      0.863351      8.194834
  N      -7.129510      1.607553      6.871967
  C      -6.436852      2.203204      7.889989
  C      -9.715119     -0.705099      5.892182
  H      -3.661175      6.456087      0.366479
  H      -1.949459      5.944651      0.237380
  H      -3.132589      5.487424     -1.021683
  H      -5.469851      5.252455     -0.685017
  H      -7.707682      4.208464     -0.746471
  H      -5.087528     -1.200010      3.409810
  H      -4.144842      2.242361      2.087975
  H      -6.108683     10.834118     -1.819065
  H      -4.862266      9.810023     -2.556726
  H      -6.517464      9.796669     -3.235296
  H      -4.226793     10.224236     -0.341237
  H      -3.231344      9.962249      1.929570
  H      -6.498180      3.990376      3.641224
  H      -7.036302      7.073231      0.580640
  H     -12.191072     -4.104546      3.952034
  H     -10.991992     -3.327724      2.870766
  H     -12.478173     -2.469481      3.295875
  H     -10.762750     -0.959540      2.663427
  H      -9.585217      1.231844      2.535133
  H      -6.813532      2.370501      8.904953
  H      -9.763965     -1.239207      6.841538
86
Coordinates from ORCA-job orca E -6614.071741667783
  N      -5.037946     -0.120753      5.282607
  Mo     -5.438603      1.910948      5.450000
  N      -5.254547      2.522532      7.399306
  C      -4.017951      2.933630      7.993159
  C      -2.986353      1.983719      7.373633
  N      -3.216419      1.748503      5.899577
  C      -2.731705      0.364615      5.566909
  C      -3.828586     -0.662203      5.872821
  C      -2.500224      2.764377      5.050861
  C      -3.328920      4.021105      4.885863
  N      -4.688048      3.579924      4.559624
  H      -3.547317     -1.637600      5.442684
  H      -3.974664     -0.793593      6.955383
  H      -2.533083      0.342191      4.485623
  H      -1.788039      0.146516      6.096519
  H      -3.330756      4.654460      5.786761
  H      -2.919438      4.630084      4.068248
  H      -1.507221      2.973109      5.473758
  H      -2.365141      2.315802      4.058900
  H      -4.015512      2.831657      9.089453
  H      -3.803729      3.984477      7.748908
  H      -3.089397      1.009059      7.865909
  H      -1.956520      2.337398      7.525331
  C      -2.956416      5.632738      0.069118
  C      -3.261787      4.369684      0.834234
  O      -2.410054      3.841268      1.548340
  C      -4.627739      3.780176      0.713818
  C      -5.637117      4.346402     -0.080932
  C      -6.905733      3.776650     -0.125256
  C      -7.157682      2.629379      0.619312
  F      -8.394510      2.094187      0.569902
  C      -6.183797      2.040357      1.438388
  C      -6.402219      0.768263      2.193885
  O      -6.922160     -0.219013      1.678992
  N      -5.900004      0.795553      3.492622
  C      -5.350222     -0.305944      4.006061
  C      -4.925908      2.639152      1.468243
  C      -5.957156      9.858309     -2.316717
  C      -6.336531      8.708140     -1.405429
  O      -7.128765      7.844317     -1.777090
  C      -5.716482      8.644088     -0.048568
  C      -4.651136      9.476001      0.339866
  C      -4.077000      9.337775      1.599678
  C      -4.557892      8.356406      2.462180
  F      -3.980912      8.264542      3.678766
  C      -5.620911      7.509383      2.118054
  C      -6.158977      6.392542      2.973891
  O      -7.378128      6.183269      3.002058
  N      -5.175587      5.661851      3.603686
  C      -5.502577      4.419692      3.909643
  C      -6.197280      7.694670      0.860246
  C     -11.732701     -3.145177      3.672463
  C     -11.031881     -2.574306      4.886823
  O     -11.022617     -3.186868      5.952679
  C     -10.343984     -1.252530      4.757752
  C     -10.302570     -0.540431      3.545818
  C      -9.642534      0.682424      3.465675
  C      -9.007332      1.173520      4.600079
  F      -8.388110      2.383370      4.496732
  C      -9.013598      0.499585      5.828339
  C      -8.345812      1.009728      7.068287
  O      -8.852630      0.852462      8.186861
  N      -7.127454      1.612198      6.857756
  C      -6.433188      2.205180      7.876956
  C      -9.711514     -0.711036      5.885373
  H      -3.627599      6.449017      0.385125
  H      -1.918641      5.923936      0.253631
  H      -3.115613      5.482465     -1.009513
  H      -5.447949      5.247247     -0.664718
  H      -7.705492      4.216447     -0.720481
  H      -5.087489     -1.194829      3.414600
  H      -4.146300      2.216975      2.100467
  H      -6.143447     10.827127     -1.827469
  H      -4.884512      9.819737     -2.559454
  H      -6.537001      9.794059     -3.243522
  H      -4.259096     10.232730     -0.339975
  H      -3.256847      9.976743      1.928094
  H      -6.480245      3.997665      3.629738
  H      -7.039702      7.061956      0.573829
  H     -12.200800     -4.096196      3.942406
  H     -11.016465     -3.308786      2.852674
  H     -12.500244     -2.451752      3.296881
  H     -10.784894     -0.936919      2.651727
  H      -9.602420      1.253020      2.537607
  H      -6.812792      2.369952      8.891770
  H      -9.754119     -1.252666      6.832508
86
Coordinates from ORCA-job orca E -6614.071244601336
  N      -5.061900     -0.128779      5.265606
  Mo     -5.462125      1.904903      5.430583
  N      -5.273471      2.516256      7.385985
  C      -4.035613      2.934874      7.975310
  C      -3.000283      1.989693      7.358858
  N      -3.232823      1.744339      5.884998
  C      -2.756945      0.355060      5.560200
  C      -3.861228     -0.673303      5.861476
  C      -2.513249      2.760079      5.027409
  C      -3.344627      4.018731      4.859198
  N      -4.706579      3.575949      4.531659
  H      -3.583422     -1.653206      5.436443
  H      -4.017660     -0.799731      6.939918
  H      -2.553169      0.327342      4.483315
  H      -1.817641      0.137218      6.093475
  H      -3.345446      4.652679      5.759227
  H      -2.934622      4.629451      4.038500
  H      -1.513157      2.971913      5.448422
  H      -2.379383      2.311443      4.034207
  H      -4.030783      2.836647      9.074989
  H      -3.823037      3.986143      7.722465
  H      -3.099744      1.018582      7.864983
  H      -1.967582      2.352674      7.502132
  C      -2.889229      5.663505      0.090628
  C      -3.221978      4.395372      0.851412
  O      -2.389479      3.854653      1.583357
  C      -4.589662      3.817750      0.714425
  C      -5.585831      4.397223     -0.086814
  C      -6.866594      3.838971     -0.142333
  C      -7.127595      2.687504      0.592072
  F      -8.372392      2.161903      0.528315
  C      -6.168929      2.086125      1.417870
  C      -6.409446      0.805091      2.161385
  O      -6.943578     -0.167505      1.639466
  N      -5.919277      0.813003      3.467702
  C      -5.367631     -0.302558      3.974912
  C      -4.904392      2.674878      1.461746
  C      -5.930956      9.896341     -2.321540
  C      -6.310206      8.744587     -1.427144
  O      -7.102425      7.885613     -1.808667
  C      -5.698844      8.666188     -0.066001
  C      -4.638575      9.492830      0.339452
  C      -4.072999      9.342148      1.603778
  C      -4.559426      8.354461      2.456479
  F      -3.987147      8.250489      3.676704
  C      -5.626754      7.512559      2.100675
  C      -6.170370      6.393798      2.948171
  O      -7.390904      6.183163      2.967146
  N      -5.187510      5.659297      3.576929
  C      -5.516393      4.416234      3.881453
  C      -6.193118      7.709528      0.836325
  C     -11.751332     -3.204192      3.773419
  C     -11.040626     -2.623529      4.972663
  O     -11.021135     -3.217440      6.045447
  C     -10.355323     -1.309074      4.816948
  C     -10.324456     -0.614045      3.592441
  C      -9.667324      0.604696      3.485924
  C      -9.026194      1.112714      4.604535
  F      -8.406732      2.313465      4.476183
  C      -9.023477      0.458144      5.843174
  C      -8.349974      0.985434      7.066169
  O      -8.841051      0.831133      8.187629
  N      -7.143101      1.594682      6.854102
  C      -6.450516      2.198658      7.866582
  C      -9.716339     -0.752526      5.928099
  H      -3.561478      6.471986      0.393554
  H      -1.845731      5.950136      0.293934
  H      -3.026860      5.523048     -0.994105
  H      -5.385578      5.300029     -0.663809
  H      -7.663175      4.290137     -0.741079
  H      -5.098251     -1.187803      3.374939
  H      -4.131632      2.239466      2.096555
  H      -6.113898     10.855535     -1.824774
  H      -4.855340      9.860343     -2.564022
  H      -6.515171      9.835740     -3.246314
  H      -4.247522     10.254543     -0.328603
  H      -3.255684      9.976265      1.943854
  H      -6.489750      3.995548      3.592884
  H      -7.035265      7.082507      0.538130
  H     -12.212625     -4.157963      4.062298
  H     -11.042399     -3.373085      2.948063
  H     -12.525599     -2.514312      3.397976
  H     -10.813763     -1.019442      2.707216
  H      -9.633680      1.160056      2.549570
  H      -6.833827      2.370248      8.878663
  H      -9.751458     -1.277363      6.880832
86
Coordinates from ORCA-job orca E -6614.071801701502
  N      -5.052825     -0.122510      5.268297
  Mo     -5.450671      1.910316      5.442512
  N      -5.263727      2.520170      7.393170
  C      -4.026496      2.930419      7.985631
  C      -2.994911      1.980440      7.364040
  N      -3.226968      1.744845      5.890568
  C      -2.745838      0.359010      5.557169
  C      -3.844543     -0.668044      5.857773
  C      -2.510749      2.760716      5.041318
  C      -3.339990      4.018594      4.877536
  N      -4.699451      3.578760      4.549328
  H      -3.563443     -1.644702      5.426299
  H      -3.994059     -0.801489      6.939847
  H      -2.544687      0.337064      4.478799
  H      -1.805108      0.138711      6.087242
  H      -3.341356      4.651562      5.778501
  H      -2.929951      4.628326      4.059861
  H      -1.515512      2.968780      5.463391
  H      -2.376016      2.313671      4.048620
  H      -4.021693      2.827173      9.082766
  H      -3.812540      3.981353      7.742138
  H      -3.096334      1.005695      7.857888
  H      -1.963707      2.334295      7.513371
  C      -2.908255      5.657738      0.092090
  C      -3.228735      4.393973      0.852925
  O      -2.388097      3.859197      1.576365
  C      -4.597848      3.811778      0.718854
  C      -5.597646      4.386989     -0.082446
  C      -6.870520      3.823690     -0.138752
  C      -7.133640      2.673878      0.599424
  F      -8.374974      2.144067      0.535178
  C      -6.171406      2.076159      1.425854
  C      -6.406100      0.797945      2.174596
  O      -6.931525     -0.180893      1.653874
  N      -5.913069      0.812121      3.478913
  C      -5.361106     -0.296980      3.985275
  C      -4.906722      2.668566      1.466553
  C      -5.954912      9.861242     -2.326502
  C      -6.333173      8.715051     -1.415536
  O      -7.124531      7.850840     -1.786126
  C      -5.715624      8.648029     -0.058473
  C      -4.649224      9.477666      0.329178
  C      -4.074328      9.337236      1.587998
  C      -4.557396      8.356016      2.451423
  F      -3.977330      8.261295      3.665765
  C      -5.622337      7.511620      2.108654
  C      -6.162241      6.397484      2.965968
  O      -7.382064      6.190306      2.996993
  N      -5.179175      5.664449      3.594111
  C      -5.509847      4.420846      3.898222
  C      -6.197334      7.698753      0.850367
  C     -11.750267     -3.181694      3.725313
  C     -11.042732     -2.607654      4.933287
  O     -11.028518     -3.211692      6.000665
  C     -10.357129     -1.281982      4.790373
  C     -10.323023     -0.579768      3.575634
  C      -9.664528      0.641954      3.481910
  C      -9.021970      1.140002      4.608119
  F      -8.403456      2.347702      4.491741
  C      -9.019771      0.472519      5.841873
  C      -8.344699      0.990013      7.072965
  O      -8.838565      0.828149      8.193436
  N      -7.133589      1.601815      6.856413
  C      -6.441504      2.200627      7.871864
  C      -9.717619     -0.733322      5.908968
  H      -3.582341      6.470392      0.399946
  H      -1.869923      5.945708      0.290466
  H      -3.052819      5.513111     -0.989157
  H      -5.399517      5.289608     -0.661358
  H      -7.662720      4.269652     -0.739685
  H      -5.095057     -1.183523      3.389426
  H      -4.134832      2.238618      2.102934
  H      -6.138591     10.828922     -1.838165
  H      -4.883560      9.822672     -2.573054
  H      -6.537377      9.793739     -3.250227
  H      -4.253335     10.234651     -0.352732
  H      -3.250675      9.974399      1.914119
  H      -6.486301      4.001028      3.610381
  H      -7.035560      7.069336      0.562126
  H     -12.214226     -4.134607      4.002402
  H     -11.040280     -3.346078      2.900253
  H     -12.520295     -2.489201      3.353160
  H     -10.810827     -0.982809      2.689147
  H      -9.630782      1.205136      2.551298
  H      -6.823285      2.365010      8.886720
  H      -9.752986     -1.268807      6.858973
86
Coordinates from ORCA-job orca E -6614.071289509921
  N      -5.042445     -0.113839      5.289279
  Mo     -5.439398      1.914562      5.443188
  N      -5.255980      2.529109      7.395876
  C      -4.019015      2.946172      7.989794
  C      -2.985238      1.997484      7.376080
  N      -3.213824      1.751927      5.901313
  C      -2.734696      0.365461      5.579132
  C      -3.840455     -0.655153      5.885521
  C      -2.491305      2.763118      5.047396
  C      -3.315829      4.021895      4.879468
  N      -4.679719      3.582267      4.555580
  H      -3.567504     -1.633512      5.462054
  H      -3.991392     -0.776160      6.966726
  H      -2.530066      0.333800      4.499886
  H      -1.796793      0.150086      6.115668
  H      -3.313542      4.658650      5.781161
  H      -2.904291      4.627411      4.058033
  H      -1.494775      2.973631      5.469765
  H      -2.358004      2.308926      4.052949
  H      -4.017986      2.849724      9.087921
  H      -3.804364      3.996699      7.739011
  H      -3.089006      1.026525      7.877022
  H      -1.953565      2.357386      7.525140
  C      -2.995521      5.621262      0.051032
  C      -3.292365      4.363066      0.822254
  O      -2.439519      3.848726      1.545548
  C      -4.652429      3.762143      0.701456
  C      -5.667913      4.313931     -0.097628
  C      -6.928722      3.732845     -0.141091
  C      -7.166912      2.589070      0.607450
  F      -8.399502      2.043513      0.559156
  C      -6.189016      2.015611      1.431488
  C      -6.399270      0.750672      2.194673
  O      -6.911607     -0.246156      1.681617
  N      -5.901321      0.790300      3.493826
  C      -5.353870     -0.307225      4.015195
  C      -4.939873      2.625230      1.461722
  C      -5.931680      9.896333     -2.305627
  C      -6.307086      8.735926     -1.407969
  O      -7.095167      7.874415     -1.791949
  C      -5.690593      8.664751     -0.047680
  C      -4.631940      9.498066      0.355697
  C      -4.064916      9.352010      1.620400
  C      -4.547980      8.362273      2.474389
  F      -3.982357      8.263204      3.699272
  C      -5.609768      7.514161      2.118177
  C      -6.155540      6.390615      2.968851
  O      -7.374087      6.179994      2.988386
  N      -5.171579      5.660900      3.600507
  C      -5.495729      4.420953      3.907552
  C      -6.178309      7.706780      0.855105
  C     -11.727847     -3.149301      3.675278
  C     -11.021841     -2.579884      4.885163
  O     -11.003352     -3.200846      5.950075
  C     -10.335928     -1.262597      4.759484
  C     -10.300694     -0.544682      3.547153
  C      -9.643643      0.679712      3.469120
  C      -9.008147      1.173603      4.599717
  F      -8.391907      2.383944      4.497983
  C      -9.010510      0.497944      5.825616
  C      -8.343530      1.009669      7.064889
  O      -8.853864      0.855854      8.185260
  N      -7.127697      1.614786      6.856505
  C      -6.432925      2.208493      7.875515
  C      -9.702794     -0.721140      5.885725
  H      -3.674933      6.435788      0.361021
  H      -1.966265      5.922290      0.238464
  H      -3.147121      5.462769     -1.026081
  H      -5.488210      5.211286     -0.685143
  H      -7.731794      4.159702     -0.739219
  H      -5.084891     -1.200158      3.426420
  H      -4.155046      2.216258      2.098001
  H      -6.119066     10.862217     -1.805461
  H      -4.857230      9.864001     -2.548182
  H      -6.514270      9.837390     -3.233239
  H      -4.247268     10.260572     -0.311299
  H      -3.254343      9.990938      1.962399
  H      -6.476583      3.999193      3.629639
  H      -7.026783      7.072653      0.562387
  H     -12.193592     -4.101557      3.943843
  H     -11.014787     -3.309004      2.852647
  H     -12.497064     -2.455847      3.306849
  H     -10.785185     -0.938212      2.652013
  H      -9.607779      1.253398      2.541527
  H      -6.809311      2.371085      8.891739
  H      -9.742431     -1.264005      6.830765
86
Coordinates from ORCA-job orca E -6614.071866768061
  N      -5.041266     -0.123342      5.279400
  Mo     -5.444286      1.908478      5.444784
  N      -5.261479      2.522051      7.395893
  C      -4.025130      2.936412      7.989602
  C      -2.991678      1.987042      7.373961
  N      -3.220394      1.746787      5.899588
  C      -2.736398      0.360902      5.573877
  C      -3.835592     -0.666983      5.873326
  C      -2.502053      2.762065      5.047526
  C      -3.331371      4.019592      4.879667
  N      -4.691247      3.577897      4.552078
  H      -3.553841     -1.643122      5.443990
  H      -3.987857     -0.799328      6.954085
  H      -2.528860      0.335820      4.497270
  H      -1.799542      0.143963      6.110340
  H      -3.333450      4.654217      5.779831
  H      -2.920603      4.628242      4.060446
  H      -1.506379      2.972084      5.470188
  H      -2.366810      2.312475      4.054944
  H      -4.022982      2.837355      9.087561
  H      -3.810958      3.987025      7.741170
  H      -3.094709      1.014015      7.871829
  H      -1.960390      2.343605      7.523992
  C      -2.947094      5.635205      0.065343
  C      -3.257078      4.374455      0.833372
  O      -2.409518      3.847669      1.554917
  C      -4.621301      3.785249      0.708350
  C      -5.627645      4.350447     -0.092210
  C      -6.897987      3.781489     -0.139479
  C      -7.151586      2.635413      0.606493
  F      -8.389477      2.100013      0.552564
  C      -6.180314      2.047127      1.430371
  C      -6.401434      0.773809      2.184767
  O      -6.922591     -0.211280      1.668304
  N      -5.903695      0.798537      3.486281
  C      -5.350859     -0.306076      3.999682
  C      -4.921864      2.645711      1.464029
  C      -5.951690      9.885372     -2.310235
  C      -6.327947      8.731370     -1.408767
  O      -7.119068      7.868295     -1.785921
  C      -5.709571      8.659507     -0.051674
  C      -4.647083      9.490540      0.344323
  C      -4.073229      9.345406      1.603652
  C      -4.553111      8.358120      2.459285
  F      -3.974088      8.259556      3.674722
  C      -5.616215      7.511883      2.109162
  C      -6.155472      6.391634      2.959183
  O      -7.374970      6.180810      2.982564
  N      -5.173717      5.659296      3.591410
  C      -5.503217      4.417109      3.899707
  C      -6.191078      7.703963      0.851014
  C     -11.739096     -3.163091      3.702783
  C     -11.037157     -2.587694      4.913296
  O     -11.025996     -3.193480      5.981676
  C     -10.349212     -1.267599      4.775276
  C     -10.310076     -0.561041      3.559236
  C      -9.649923      0.659972      3.470283
  C      -9.012417      1.155461      4.600050
  F      -8.391393      2.360814      4.488817
  C      -9.017068      0.486830      5.832866
  C      -8.348333      1.002831      7.067852
  O      -8.852829      0.848654      8.187128
  N      -7.131932      1.604772      6.857631
  C      -6.439396      2.202839      7.874279
  C      -9.714794     -0.721945      5.898125
  H      -3.623172      6.446610      0.372894
  H      -1.908709      5.929005      0.256119
  H      -3.096332      5.482899     -1.014469
  H      -5.436332      5.250164     -0.677186
  H      -7.696930      4.220515     -0.738679
  H      -5.082013     -1.193262      3.406190
  H      -4.143946      2.223860      2.099610
  H      -6.137464     10.849828     -1.815127
  H      -4.878692      9.850411     -2.553828
  H      -6.534153      9.823849     -3.235403
  H      -4.254588     10.252117     -0.330955
  H      -3.251915      9.983902      1.936164
  H      -6.479977      3.996053      3.617650
  H      -7.030346      7.072776      0.558181
  H     -12.206318     -4.114301      3.978371
  H     -11.023028     -3.329634      2.882684
  H     -12.507233     -2.470878      3.325013
  H     -10.794505     -0.960488      2.668596
  H      -9.610924      1.225174      2.539590
  H      -6.820306      2.370263      8.888010
  H      -9.755716     -1.258220      6.847063
86
Coordinates from ORCA-job orca E -6614.071678806386
  N      -5.060359     -0.129071      5.268266
  Mo     -5.454336      1.904307      5.445499
  N      -5.258294      2.515830      7.397932
  C      -4.017349      2.923016      7.987088
  C      -2.989359      1.972513      7.359392
  N      -3.228066      1.738260      5.885882
  C      -2.750878      0.352911      5.546602
  C      -3.851365     -0.671687      5.854017
  C      -2.514232      2.754536      5.034640
  C      -3.342982      4.012099      4.874015
  N      -4.704322      3.572706      4.548606
  H      -3.575049     -1.648974      5.424275
  H      -3.997208     -0.799899      6.935289
  H      -2.558170      0.331060      4.462919
  H      -1.802838      0.131158      6.070736
  H      -3.340955      4.644785      5.776592
  H      -2.934714      4.621712      4.055466
  H      -1.517388      2.963657      5.454640
  H      -2.382062      2.307437      4.040133
  H      -4.008496      2.818163      9.084179
  H      -3.801686      3.973885      7.745480
  H      -3.089541      0.997995      7.852820
  H      -1.956269      2.325741      7.504434
  C      -2.890311      5.672796      0.107051
  C      -3.212712      4.400993      0.857121
  O      -2.371010      3.857278      1.573897
  C      -4.585463      3.822090      0.723614
  C      -5.585979      4.403065     -0.071561
  C      -6.861085      3.842323     -0.127648
  C      -7.122871      2.689151      0.603776
  F      -8.365176      2.162453      0.541045
  C      -6.161870      2.086347      1.425255
  C      -6.399625      0.804788      2.168687
  O      -6.923911     -0.173506      1.643016
  N      -5.912734      0.814380      3.476156
  C      -5.359842     -0.295292      3.979556
  C      -4.895940      2.676080      1.466572
  C      -5.959678      9.830451     -2.338180
  C      -6.342615      8.687262     -1.420042
  O      -7.131172      7.821648     -1.790104
  C      -5.727722      8.626865     -0.060387
  C      -4.662641      9.459544      0.325151
  C      -4.094753      9.325236      1.588813
  C      -4.581250      8.346735      2.458023
  F      -4.011699      8.257327      3.678771
  C      -5.642574      7.499532      2.116303
  C      -6.181094      6.387121      2.977156
  O      -7.400918      6.177001      3.007636
  N      -5.192723      5.658383      3.600084
  C      -5.517137      4.414251      3.900400
  C      -6.214602      7.680921      0.855262
  C     -11.747534     -3.162690      3.716689
  C     -11.043304     -2.592262      4.928242
  O     -11.036203     -3.196336      5.995887
  C     -10.353476     -1.268668      4.788673
  C     -10.311092     -0.567415      3.572816
  C      -9.649394      0.650928      3.483774
  C      -9.013403      1.150525      4.612998
  F      -8.395478      2.361527      4.499117
  C      -9.018967      0.485694      5.845409
  C      -8.346251      1.002389      7.078028
  O      -8.843356      0.845752      8.197440
  N      -7.132198      1.610487      6.861579
  C      -6.436147      2.202465      7.878037
  C      -9.719055     -0.719564      5.910162
  H      -3.556807      6.489239      0.426584
  H      -1.851189      5.955346      0.302596
  H      -3.043700      5.537291     -0.974075
  H      -5.388322      5.308032     -0.645523
  H      -7.652423      4.292139     -0.724112
  H      -5.081917     -1.176279      3.377713
  H      -4.124521      2.242343      2.099995
  H      -6.148348     10.801018     -1.856251
  H      -4.884679      9.789396     -2.579628
  H      -6.536728      9.759235     -3.266650
  H      -4.272519     10.213648     -0.355622
  H      -3.281420      9.964406      1.917709
  H      -6.493208      3.993162      3.611458
  H      -7.059692      7.048820      0.572682
  H     -12.215647     -4.113112      3.991509
  H     -11.035421     -3.329505      2.893836
  H     -12.512792     -2.467460      3.341710
  H     -10.795056     -0.970113      2.683214
  H      -9.609914      1.214443      2.552025
  H      -6.816822      2.368048      8.893414
  H      -9.760390     -1.254446      6.860583
86
Coordinates from ORCA-job orca E -6614.071881556932
  N      -5.047331     -0.122283      5.274600
  Mo     -5.446448      1.909605      5.442656
  N      -5.261800      2.521049      7.393538
  C      -4.025588      2.933788      7.987056
  C      -2.993002      1.984521      7.369331
  N      -3.222467      1.745585      5.895611
  C      -2.740769      0.359213      5.567347
  C      -3.841620     -0.667117      5.866788
  C      -2.504188      2.760896      5.045293
  C      -3.332596      4.019038      4.879364
  N      -4.692957      3.578724      4.551051
  H      -3.561795     -1.644083      5.436866
  H      -3.993680     -0.798833      6.947906
  H      -2.534574      0.334329      4.490202
  H      -1.803132      0.140727      6.102323
  H      -3.334121      4.653065      5.780353
  H      -2.921427      4.628139      4.060917
  H      -1.508749      2.970396      5.468002
  H      -2.368584      2.312022      4.052359
  H      -4.022611      2.832667      9.084507
  H      -3.811320      3.984705      7.740799
  H      -3.095555      1.010857      7.866014
  H      -1.961939      2.340345      7.518972
  C      -2.928554      5.649490      0.079604
  C      -3.242091      4.386571      0.843644
  O      -2.397965      3.855581      1.565300
  C      -4.609806      3.800428      0.715383
  C      -5.614623      4.370471     -0.082885
  C      -6.884533      3.803042     -0.134226
  C      -7.140075      2.654129      0.605729
  F      -8.380368      2.120949      0.547883
  C      -6.173662      2.061892      1.429378
  C      -6.401212      0.785574      2.180378
  O      -6.922271     -0.197454      1.661199
  N      -5.907523      0.805710      3.483579
  C      -5.354215     -0.300732      3.993164
  C      -4.912161      2.658325      1.465687
  C      -5.954758      9.873354     -2.321334
  C      -6.328348      8.721873     -1.416166
  O      -7.117342      7.858066     -1.791145
  C      -5.710127      8.652474     -0.058733
  C      -4.647682      9.484257      0.334356
  C      -4.074147      9.341433      1.594459
  C      -4.555665      8.355959      2.454636
  F      -3.979427      8.259187      3.671921
  C      -5.619239      7.509364      2.107876
  C      -6.159647      6.391624      2.962735
  O      -7.378929      6.181321      2.988691
  N      -5.175908      5.661223      3.593250
  C      -5.504453      4.418926      3.899547
  C      -6.191844      7.698851      0.847658
  C     -11.750043     -3.168990      3.713854
  C     -11.041531     -2.596759      4.920755
  O     -11.025849     -3.204758      5.987880
  C     -10.354031     -1.276640      4.781788
  C     -10.319275     -0.570832      3.567944
  C      -9.659982      0.651903      3.476694
  C      -9.018170      1.147932      4.603087
  F      -8.398020      2.353317      4.490596
  C      -9.017534      0.477927      5.835259
  C      -8.344011      0.992934      7.067991
  O      -8.841693      0.833577      8.188284
  N      -7.131438      1.601814      6.854639
  C      -6.439545      2.199836      7.871374
  C      -9.715079     -0.731047      5.901589
  H      -3.603661      6.461475      0.388467
  H      -1.891916      5.941195      0.273473
  H      -3.076372      5.501468     -1.001101
  H      -5.422349      5.272108     -0.663323
  H      -7.680924      4.244970     -0.732539
  H      -5.084214     -1.187217      3.398798
  H      -4.136274      2.232959      2.100422
  H      -6.139654     10.838698     -1.827441
  H      -4.883229      9.839088     -2.569384
  H      -6.539269      9.808044     -3.244611
  H      -4.257195     10.244408     -0.342169
  H      -3.255179      9.980141      1.925551
  H      -6.481542      3.998492      3.612747
  H      -7.030727      7.067644      0.557204
  H     -12.214967     -4.121640      3.990376
  H     -11.039957     -3.333045      2.889631
  H     -12.520133     -2.475513      3.342732
  H     -10.807390     -0.970299      2.679509
  H      -9.625023      1.217733      2.546943
  H      -6.821367      2.363658      8.886106
  H      -9.752023     -1.267978      6.849791
86
Coordinates from ORCA-job orca E -6614.071578077936
  N      -5.043420     -0.130580      5.272417
  Mo     -5.446399      1.902423      5.443151
  N      -5.259807      2.519119      7.396836
  C      -4.019377      2.929936      7.988616
  C      -2.987405      1.979495      7.367591
  N      -3.221266      1.741358      5.892655
  C      -2.736456      0.357303      5.563570
  C      -3.834636     -0.672033      5.863894
  C      -2.506061      2.757294      5.039268
  C      -3.337526      4.014244      4.874972
  N      -4.698772      3.572646      4.549568
  H      -3.551093     -1.646561      5.432900
  H      -3.984572     -0.806729      6.945269
  H      -2.531374      0.333862      4.485186
  H      -1.797469      0.140339      6.098356
  H      -3.337063      4.646688      5.777021
  H      -2.929458      4.623652      4.055236
  H      -1.508875      2.966728      5.460197
  H      -2.374007      2.309161      4.045101
  H      -4.013758      2.829628      9.087320
  H      -3.804145      3.980239      7.742007
  H      -3.089886      1.006375      7.863423
  H      -1.953960      2.334013      7.515147
  C      -2.927500      5.652677      0.095930
  C      -3.245005      4.382067      0.850172
  O      -2.400310      3.851586      1.577160
  C      -4.604298      3.787934      0.710705
  C      -5.605718      4.350710     -0.098922
  C      -6.878224      3.778731     -0.154874
  C      -7.134195      2.631614      0.589762
  F      -8.366322      2.091944      0.525369
  C      -6.162618      2.044564      1.419711
  C      -6.385214      0.771501      2.171685
  O      -6.902636     -0.215433      1.647527
  N      -5.896938      0.795282      3.477767
  C      -5.344904     -0.307541      3.988671
  C      -4.909191      2.646860      1.464359
  C      -5.970398      9.875178     -2.306196
  C      -6.354013      8.723650     -1.399673
  O      -7.157014      7.862432     -1.769383
  C      -5.732267      8.650353     -0.044772
  C      -4.662469      9.476066      0.342929
  C      -4.082069      9.329704      1.597709
  C      -4.559016      8.346224      2.454491
  F      -3.968650      8.246375      3.662879
  C      -5.630358      7.505165      2.113544
  C      -6.168195      6.387627      2.967706
  O      -7.387407      6.179372      2.997983
  N      -5.185796      5.654352      3.595811
  C      -5.511676      4.411121      3.899145
  C      -6.215171      7.698726      0.861902
  C     -11.742876     -3.153502      3.708699
  C     -11.053283     -2.569024      4.924594
  O     -11.059578     -3.164576      5.999072
  C     -10.355107     -1.253531      4.782773
  C     -10.299686     -0.555298      3.556961
  C      -9.630313      0.656075      3.466571
  C      -9.002206      1.158051      4.599124
  F      -8.374541      2.361621      4.481938
  C      -9.024406      0.503696      5.836949
  C      -8.362733      1.029948      7.072040
  O      -8.880890      0.899850      8.189823
  N      -7.135950      1.610487      6.864552
  C      -6.437912      2.207742      7.878146
  C      -9.729325     -0.701333      5.908209
  H      -3.602281      6.466033      0.409009
  H      -1.888469      5.943418      0.294863
  H      -3.073593      5.510838     -0.984663
  H      -5.409824      5.251137     -0.683408
  H      -7.675279      4.216687     -0.760334
  H      -5.065013     -1.187917      3.387195
  H      -4.134781      2.226939      2.106744
  H      -6.152746     10.843655     -1.817444
  H      -4.895558      9.831151     -2.546619
  H      -6.553126      9.816359     -3.231934
  H      -4.264910     10.234629     -0.337776
  H      -3.250740      9.964091      1.921675
  H      -6.486512      3.987936      3.618450
  H      -7.064343      7.071282      0.578202
  H     -12.222475     -4.098776      3.985369
  H     -11.013900     -3.334474      2.900273
  H     -12.499523     -2.461195      3.311776
  H     -10.777359     -0.958652      2.663365
  H      -9.578885      1.212474      2.530051
  H      -6.816707      2.381760      8.890721
  H      -9.783207     -1.229176      6.862578
86
Coordinates from ORCA-job orca E -6614.071885116689
  N      -5.046125     -0.126807      5.276415
  Mo     -5.447239      1.905821      5.445360
  N      -5.260282      2.519107      7.396873
  C      -4.022421      2.930811      7.989594
  C      -2.991158      1.980783      7.370928
  N      -3.222521      1.742427      5.896546
  C      -2.739702      0.356788      5.567377
  C      -3.839705     -0.670183      5.867920
  C      -2.505425      2.758590      5.045322
  C      -3.334766      4.016086      4.879730
  N      -4.694824      3.574958      4.552203
  H      -3.560053     -1.646372      5.437961
  H      -3.990441     -0.801736      6.948557
  H      -2.534365      0.332570      4.489178
  H      -1.800577      0.138686      6.101945
  H      -3.336381      4.649712      5.780531
  H      -2.924308      4.625461      4.061292
  H      -1.509819      2.968643      5.467546
  H      -2.370194      2.310119      4.052483
  H      -4.018748      2.830054      9.087172
  H      -3.807135      3.981533      7.743040
  H      -3.094093      1.007422      7.867798
  H      -1.959084      2.335985      7.519592
  C      -2.933815      5.644116      0.074718
  C      -3.245107      4.382560      0.839762
  O      -2.398792      3.854390      1.561298
  C      -4.610132      3.794523      0.711650
  C      -5.613802      4.361347     -0.090102
  C      -6.884735      3.793443     -0.140832
  C      -7.140290      2.646483      0.602266
  F      -8.378650      2.112023      0.544625
  C      -6.172073      2.056572      1.427479
  C      -6.397346      0.782231      2.179657
  O      -6.917386     -0.201686      1.661269
  N      -5.904328      0.803322      3.482797
  C      -5.350920     -0.302341      3.993412
  C      -4.913157      2.654280      1.464924
  C      -5.957821      9.878226     -2.316393
  C      -6.332140      8.724093     -1.413789
  O      -7.120062      7.859878     -1.791836
  C      -5.714327      8.654526     -0.055675
  C      -4.652870      9.487624      0.340616
  C      -4.081402      9.343932      1.602076
  C      -4.561179      8.356262      2.458874
  F      -3.985525      8.259149      3.676843
  C      -5.621384      7.508241      2.107440
  C      -6.160100      6.387794      2.957927
  O      -7.379707      6.175392      2.979883
  N      -5.177405      5.657021      3.591122
  C      -5.506474      4.414384      3.899268
  C      -6.195389      7.698779      0.847984
  C     -11.744943     -3.162582      3.710453
  C     -11.043346     -2.588102      4.921634
  O     -11.036848     -3.190823      5.991304
  C     -10.352811     -1.266307      4.780637
  C     -10.308859     -0.564125      3.563437
  C      -9.645943      0.654748      3.473347
  C      -9.010080      1.152086      4.603876
  F      -8.387870      2.358605      4.490845
  C      -9.019076      0.487559      5.837724
  C      -8.350572      1.005435      7.072355
  O      -8.856140      0.855495      8.191648
  N      -7.132471      1.603849      6.861232
  C      -6.438326      2.201639      7.876530
  C      -9.719984     -0.718063      5.903365
  H      -3.609472      6.455392      0.383716
  H      -1.896258      5.936846      0.267082
  H      -3.082071      5.494384     -1.005462
  H      -5.419979      5.261342     -0.673504
  H      -7.681269      4.233375     -0.741074
  H      -5.075932     -1.184835      3.395647
  H      -4.135998      2.231000      2.101575
  H      -6.146653     10.842349     -1.822016
  H      -4.884580      9.845522     -2.559521
  H      -6.539157      9.814640     -3.242662
  H      -4.263473     10.249388     -0.333427
  H      -3.264521      9.983690      1.936450
  H      -6.483054      3.993425      3.614885
  H      -7.035343      7.066232      0.555682
  H     -12.214782     -4.111303      3.987238
  H     -11.028915     -3.332804      2.891138
  H     -12.510071     -2.468080      3.330210
  H     -10.791867     -0.966094      2.673319
  H      -9.603961      1.217102      2.541533
  H      -6.818302      2.369689      8.890872
  H      -9.763782     -1.251853      6.853647
86
Coordinates from ORCA-job orca E -6614.071602527174
  N      -5.040791     -0.118851      5.268684
  Mo     -5.440192      1.910170      5.439589
  N      -5.262053      2.522839      7.390209
  C      -4.028034      2.937437      7.985392
  C      -2.993009      1.987950      7.371116
  N      -3.218829      1.746076      5.897843
  C      -2.736365      0.358885      5.574548
  C      -3.839446     -0.667311      5.865969
  C      -2.499150      2.758194      5.046140
  C      -3.324855      4.017643      4.877364
  N      -4.686882      3.580045      4.549769
  H      -3.556261     -1.643782      5.435114
  H      -3.998449     -0.803511      6.946219
  H      -2.521999      0.332980      4.499203
  H      -1.803763      0.139978      6.117028
  H      -3.323856      4.653361      5.778266
  H      -2.912894      4.623698      4.056885
  H      -1.502998      2.966126      5.468631
  H      -2.365751      2.306763      4.052906
  H      -4.026398      2.838434      9.083225
  H      -3.814459      3.987741      7.737818
  H      -3.096527      1.014464      7.867645
  H      -1.962733      2.343690      7.522923
  C      -2.905589      5.667280      0.101837
  C      -3.225293      4.397174      0.857143
  O      -2.384703      3.857891      1.577530
  C      -4.596503      3.813038      0.724755
  C      -5.604304      4.389960     -0.067594
  C      -6.872804      3.822629     -0.121521
  C      -7.129630      2.668366      0.611722
  F      -8.371859      2.137099      0.552819
  C      -6.165762      2.070079      1.431817
  C      -6.394467      0.788518      2.177616
  O      -6.912571     -0.194597      1.651622
  N      -5.902896      0.806064      3.482879
  C      -5.349108     -0.302395      3.990702
  C      -4.900135      2.665049      1.468102
  C      -5.987217      9.838119     -2.324908
  C      -6.363962      8.698584     -1.403724
  O      -7.165718      7.837862     -1.760282
  C      -5.731691      8.631334     -0.055235
  C      -4.655995      9.454743      0.314434
  C      -4.067055      9.314536      1.564812
  C      -4.549792      8.339206      2.440127
  F      -3.958594      8.243784      3.647407
  C      -5.626807      7.501322      2.117200
  C      -6.162830      6.393702      2.985554
  O      -7.381458      6.190702      3.031133
  N      -5.173359      5.663211      3.602558
  C      -5.499201      4.421732      3.903897
  C      -6.213420      7.688541      0.865907
  C     -11.759492     -3.151465      3.697604
  C     -11.048710     -2.582496      4.904082
  O     -11.029981     -3.196910      5.967724
  C     -10.357902     -1.271523      4.773321
  C     -10.327059     -0.559879      3.562336
  C      -9.667320      0.664448      3.472540
  C      -9.021572      1.156226      4.596231
  F      -8.399304      2.357252      4.487438
  C      -9.016723      0.478649      5.827174
  C      -8.339911      0.989130      7.059095
  O      -8.834773      0.827785      8.177948
  N      -7.126997      1.599038      6.846266
  C      -6.438526      2.196593      7.864863
  C      -9.714107     -0.732982      5.892953
  H      -3.576105      6.481847      0.414835
  H      -1.867643      5.953662      0.298355
  H      -3.055582      5.526498     -0.978962
  H      -5.413517      5.295378     -0.642301
  H      -7.669312      4.270056     -0.716337
  H      -5.080262     -1.193368      3.400300
  H      -4.128841      2.234938      2.100473
  H      -6.156571     10.812552     -1.839641
  H      -4.918366      9.788263     -2.586553
  H      -6.582051      9.769577     -3.239578
  H      -4.265011     10.206559     -0.373632
  H      -3.237375      9.946873      1.877397
  H      -6.477396      4.001753      3.617458
  H      -7.062486      7.064217      0.594848
  H     -12.225888     -4.107057      3.969801
  H     -11.050182     -3.311829      2.872482
  H     -12.528404     -2.458359      3.331129
  H     -10.819649     -0.952592      2.673064
  H      -9.635054      1.235762      2.544505
  H      -6.822932      2.355283      8.879292
  H      -9.748970     -1.274588      6.839035
86
Coordinates from ORCA-job orca E -6614.071899655116
  N      -5.048352     -0.123215      5.273472
  Mo     -5.448086      1.907905      5.442737
  N      -5.263529      2.521381      7.394485
  C      -4.026508      2.933248      7.988026
  C      -2.994167      1.982760      7.371316
  N      -3.223384      1.742909      5.897499
  C      -2.741580      0.356506      5.570592
  C      -3.844226     -0.669059      5.867498
  C      -2.504599      2.757137      5.046055
  C      -3.332125      4.015637      4.879175
  N      -4.692800      3.576405      4.550682
  H      -3.564590     -1.645436      5.437295
  H      -3.998040     -0.801434      6.948240
  H      -2.532291      0.331315      4.493386
  H      -1.804917      0.137380      6.108758
  H      -3.333150      4.649882      5.779812
  H      -2.920410      4.623819      4.060458
  H      -1.508375      2.966248      5.468424
  H      -2.369895      2.307633      4.053186
  H      -4.023644      2.833432      9.085686
  H      -3.811110      3.983524      7.740877
  H      -3.097759      1.009793      7.868618
  H      -1.962586      2.337763      7.521109
  C      -2.924475      5.652244      0.081865
  C      -3.239747      4.386709      0.842491
  O      -2.395140      3.852373      1.562734
  C      -4.607369      3.802158      0.713865
  C      -5.611601      4.373538     -0.084286
  C      -6.883418      3.807499     -0.134615
  C      -7.139091      2.658380      0.605007
  F      -8.378580      2.126015      0.547324
  C      -6.170924      2.064375      1.427310
  C      -6.397814      0.787611      2.177101
  O      -6.917708     -0.195652      1.655403
  N      -5.906033      0.806503      3.481325
  C      -5.353498     -0.300232      3.990719
  C      -4.910334      2.659882      1.463814
  C      -5.962027      9.872954     -2.321628
  C      -6.336619      8.721841     -1.414821
  O      -7.128494      7.858576     -1.787800
  C      -5.715794      8.651512     -0.058301
  C      -4.651294      9.481687      0.332070
  C      -4.073760      9.337792      1.590209
  C      -4.552715      8.352869      2.450771
  F      -3.971595      8.255073      3.665629
  C      -5.618799      7.507990      2.107163
  C      -6.158607      6.391092      2.963801
  O      -7.378334      6.182118      2.992210
  N      -5.174378      5.659503      3.592920
  C      -5.503598      4.417436      3.899574
  C      -6.195654      7.698552      0.848995
  C     -11.747794     -3.169346      3.712934
  C     -11.041620     -2.595888      4.921047
  O     -11.028427     -3.202462      5.988836
  C     -10.353502     -1.275043      4.781957
  C     -10.316430     -0.569188      3.566823
  C      -9.655895      0.651613      3.477319
  C      -9.016179      1.148365      4.604998
  F      -8.396122      2.355739      4.492729
  C      -9.018828      0.480485      5.836827
  C      -8.347255      0.997069      7.070195
  O      -8.848348      0.842761      8.189926
  N      -7.132362      1.602017      6.857058
  C      -6.440565      2.200256      7.873264
  C      -9.716666     -0.728650      5.903027
  H      -3.597916      6.465964      0.393135
  H      -1.886873      5.941732      0.276444
  H      -3.073517      5.507005     -0.999287
  H      -5.418135      5.275129     -0.664943
  H      -7.679262      4.250229     -0.732476
  H      -5.080025     -1.184469      3.394165
  H      -4.134576      2.233755      2.098217
  H      -6.146469     10.838745     -1.829252
  H      -4.889935      9.836619     -2.569007
  H      -6.546945      9.808606     -3.245327
  H      -4.260269     10.241421     -0.346349
  H      -3.251248      9.975161      1.918165
  H      -6.480746      3.998013      3.613669
  H      -7.036831      7.068604      0.561221
  H     -12.213713     -4.120851      3.989392
  H     -11.035723     -3.334943      2.890589
  H     -12.517153     -2.476037      3.338948
  H     -10.803229     -0.968878      2.677288
  H      -9.619009      1.217011      2.546933
  H      -6.821720      2.364459      8.887999
  H      -9.755584     -1.265095      6.851638
86
Coordinates from ORCA-job orca E -6614.071826699843
  N      -5.041676     -0.130138      5.273982
  Mo     -5.441734      1.903514      5.446912
  N      -5.255375      2.516254      7.398338
  C      -4.017353      2.927827      7.991166
  C      -2.987172      1.977740      7.370450
  N      -3.219386      1.740910      5.895697
  C      -2.735006      0.355843      5.564600
  C      -3.832966     -0.673264      5.862992
  C      -2.503729      2.758954      5.045812
  C      -3.333958      4.016619      4.883567
  N      -4.693912      3.575073      4.556240
  H      -3.550965     -1.648007      5.429647
  H      -3.982818     -0.809297      6.943754
  H      -2.528364      0.333292      4.486966
  H      -1.797191      0.137846      6.099602
  H      -3.335296      4.648755      5.786266
  H      -2.924363      4.627715      4.065744
  H      -1.508431      2.968459      5.467769
  H      -2.369113      2.311965      4.051527
  H      -4.012697      2.825464      9.088955
  H      -3.801905      3.979122      7.745997
  H      -3.090778      1.003424      7.865573
  H      -1.954191      2.332133      7.518896
  C      -2.926762      5.649479      0.085760
  C      -3.237814      4.387653      0.849376
  O      -2.391882      3.861732      1.571188
  C      -4.601668      3.796508      0.718277
  C      -5.604962      4.362491     -0.084904
  C      -6.873773      3.792401     -0.139943
  C      -7.130726      2.644032      0.601972
  F      -8.368593      2.107759      0.541420
  C      -6.165034      2.054742      1.429189
  C      -6.391197      0.779113      2.179584
  O      -6.908635     -0.204876      1.659580
  N      -5.901048      0.800391      3.483752
  C      -5.344192     -0.303489      3.991346
  C      -4.906009      2.654413      1.469960
  C      -5.976811      9.862324     -2.314126
  C      -6.349011      8.709552     -1.409128
  O      -7.139213      7.844993     -1.782774
  C      -5.725355      8.643538     -0.054818
  C      -4.661022      9.477372      0.335278
  C      -4.088062      9.336749      1.595554
  C      -4.567256      8.351327      2.456180
  F      -3.988880      8.257443      3.672044
  C      -5.628530      7.502587      2.109882
  C      -6.163067      6.383774      2.961834
  O      -7.381840      6.168292      2.984102
  N      -5.180227      5.656288      3.595833
  C      -5.506688      4.412976      3.902834
  C      -6.207097      7.690194      0.853431
  C     -11.752962     -3.145123      3.702522
  C     -11.056133     -2.570117      4.917666
  O     -11.059003     -3.169677      5.989083
  C     -10.358164     -1.253195      4.777208
  C     -10.306976     -0.554068      3.557827
  C      -9.638987      0.661663      3.465372
  C      -9.004455      1.157421      4.596775
  F      -8.376287      2.357455      4.482612
  C      -9.019672      0.494463      5.834198
  C      -8.352645      1.013092      7.068812
  O      -8.863259      0.870101      8.187080
  N      -7.129383      1.601157      6.861324
  C      -6.434586      2.199690      7.876476
  C      -9.726535     -0.705899      5.900628
  H      -3.602250      6.459217      0.395652
  H      -1.888844      5.943191      0.277457
  H      -3.075093      5.500012     -0.993469
  H      -5.412296      5.263821     -0.666516
  H      -7.671869      4.233185     -0.741363
  H      -5.065738     -1.184072      3.391529
  H      -4.129152      2.230888      2.108168
  H      -6.161716     10.828686     -1.820195
  H      -4.904548      9.827786     -2.562543
  H      -6.562544      9.797430     -3.236490
  H      -4.274540     10.237381     -0.340061
  H      -3.272731      9.977095      1.926979
  H      -6.482429      3.989980      3.617553
  H      -7.050904      7.056948      0.567034
  H     -12.230822     -4.091670      3.977741
  H     -11.031716     -3.321836      2.886947
  H     -12.509555     -2.448279      3.315532
  H     -10.788687     -0.955715      2.667775
  H      -9.591628      1.221411      2.532147
  H      -6.816663      2.370945      8.889183
  H      -9.775887     -1.237479      6.852565
86
Coordinates from ORCA-job orca E -6614.071909223237
  N      -5.045238     -0.125340      5.274706
  Mo     -5.446503      1.906286      5.444757
  N      -5.261130      2.520704      7.396516
  C      -4.023850      2.932474      7.989877
  C      -2.991890      1.981968      7.372264
  N      -3.221978      1.742685      5.898113
  C      -2.738800      0.356802      5.570990
  C      -3.840424     -0.669969      5.867998
  C      -2.504518      2.757868      5.046603
  C      -3.332891      4.015863      4.879827
  N      -4.693295      3.575660      4.551835
  H      -3.560354     -1.646001      5.437664
  H      -3.993900     -0.802708      6.948312
  H      -2.529201      0.332006      4.493669
  H      -1.802047      0.138491      6.109311
  H      -3.334013      4.650083      5.780482
  H      -2.921697      4.624318      4.061076
  H      -1.509045      2.967726      5.468887
  H      -2.369407      2.308755      4.054084
  H      -4.020455      2.832226      9.087626
  H      -3.808625      3.982914      7.743171
  H      -3.095383      1.008763      7.869176
  H      -1.960009      2.336690      7.521772
  C      -2.929830      5.647394      0.077548
  C      -3.242571      4.385111      0.842063
  O      -2.397548      3.855886      1.565043
  C      -4.608315      3.797574      0.713142
  C      -5.612954      4.365614     -0.087833
  C      -6.883665      3.797672     -0.138880
  C      -7.139211      2.649807      0.603315
  F      -8.377984      2.115384      0.545428
  C      -6.171128      2.058955      1.427959
  C      -6.395863      0.783414      2.178715
  O      -6.914351     -0.200859      1.658068
  N      -5.904423      0.804181      3.482780
  C      -5.349555     -0.301395      3.992387
  C      -4.911162      2.656408      1.465324
  C      -5.964125      9.872100     -2.317855
  C      -6.338951      8.720565     -1.411597
  O      -7.129752      7.856898     -1.785405
  C      -5.718322      8.650688     -0.055225
  C      -4.653924      9.481638      0.335888
  C      -4.078025      9.337892      1.594710
  C      -4.557676      8.352066      2.454675
  F      -3.977243      8.254526      3.669800
  C      -5.621637      7.506307      2.108927
  C      -6.159862      6.388356      2.962969
  O      -7.378866      6.177300      2.989762
  N      -5.175519      5.657879      3.592566
  C      -5.504411      4.415507      3.899862
  C      -6.199024      7.696966      0.851538
  C     -11.746956     -3.159692      3.706404
  C     -11.043145     -2.586755      4.916437
  O     -11.033033     -3.192979      5.984425
  C     -10.352933     -1.267178      4.778591
  C     -10.312397     -0.561676      3.563319
  C      -9.650539      0.658645      3.474733
  C      -9.012488      1.154243      4.604222
  F      -8.390898      2.360352      4.493541
  C      -9.018172      0.485943      5.836552
  C      -8.348180      1.001869      7.070945
  O      -8.851582      0.849276      8.190042
  N      -7.130954      1.602839      6.859615
  C      -6.438214      2.200776      7.875523
  C      -9.717665     -0.721824      5.901292
  H      -3.605867      6.458338      0.385832
  H      -1.892497      5.940058      0.271140
  H      -3.076738      5.498231     -1.002738
  H      -5.419705      5.266306     -0.670417
  H      -7.679956      4.238262     -0.738853
  H      -5.073107     -1.184153      3.395104
  H      -4.135479      2.232658      2.101784
  H      -6.149369     10.838309     -1.825287
  H      -4.891611      9.836028     -2.564417
  H      -6.548087      9.807581     -3.242064
  H      -4.263945     10.241880     -0.341116
  H      -3.257567      9.976059      1.924427
  H      -6.481313      3.995296      3.614676
  H      -7.040997      7.066386      0.563417
  H     -12.215235     -4.110483      3.981786
  H     -11.032658     -3.326679      2.885511
  H     -12.513635     -2.465537      3.330255
  H     -10.797725     -0.960824      2.672777
  H      -9.611085      1.223882      2.544381
  H      -6.818995      2.366612      8.890038
  H      -9.759117     -1.258303      6.850073
86
Coordinates from ORCA-job orca E -6614.071883388096
  N      -5.046459     -0.127564      5.271514
  Mo     -5.445762      1.904508      5.443933
  N      -5.260790      2.515483      7.395725
  C      -4.023921      2.926949      7.989718
  C      -2.992892      1.977309      7.371157
  N      -3.222545      1.740142      5.896895
  C      -2.739409      0.354469      5.566457
  C      -3.839661     -0.672749      5.862264
  C      -2.504925      2.757423      5.047412
  C      -3.334435      4.015628      4.885380
  N      -4.694393      3.575382      4.555677
  H      -3.558475     -1.647476      5.428657
  H      -3.991238     -0.808711      6.942966
  H      -2.530286      0.331711      4.489423
  H      -1.802722      0.134846      6.103747
  H      -3.336745      4.647081      5.788521
  H      -2.923541      4.627321      4.068503
  H      -1.507714      2.966369      5.469638
  H      -2.370505      2.310247      4.051852
  H      -4.020890      2.824703      9.086903
  H      -3.808398      3.978036      7.744368
  H      -3.096701      1.003316      7.866743
  H      -1.961205      2.331968      7.520936
  C      -2.916382      5.658379      0.083283
  C      -3.231300      4.390798      0.841501
  O      -2.385079      3.854117      1.556421
  C      -4.599831      3.807018      0.714766
  C      -5.604616      4.379884     -0.080628
  C      -6.875929      3.814548     -0.130874
  C      -7.131623      2.664391      0.606932
  F      -8.371409      2.132825      0.550186
  C      -6.164270      2.068652      1.427326
  C      -6.392177      0.789523      2.174713
  O      -6.910536     -0.193093      1.650739
  N      -5.901935      0.805964      3.479926
  C      -5.347615     -0.300437      3.986610
  C      -4.903137      2.663655      1.463445
  C      -5.967422      9.867714     -2.323407
  C      -6.339690      8.715175     -1.417776
  O      -7.127924      7.848980     -1.792942
  C      -5.720145      8.647596     -0.060506
  C      -4.659417      9.481530      0.331900
  C      -4.083440      9.339997      1.590880
  C      -4.560524      8.353834      2.450584
  F      -3.981655      8.258817      3.666398
  C      -5.623496      7.505021      2.105395
  C      -6.162335      6.385952      2.960434
  O      -7.382764      6.172588      2.981833
  N      -5.179621      5.657506      3.595852
  C      -5.506171      4.414765      3.902290
  C      -6.197985      7.693346      0.845777
  C     -11.757071     -3.164734      3.719070
  C     -11.054494     -2.587771      4.928505
  O     -11.050353     -3.188006      5.999985
  C     -10.359336     -1.271581      4.785924
  C     -10.314592     -0.571824      3.566866
  C      -9.648607      0.645275      3.473102
  C      -9.011402      1.144652      4.600455
  F      -8.386204      2.348054      4.483991
  C      -9.021240      0.483049      5.836151
  C      -8.351406      1.002981      7.069149
  O      -8.858097      0.858386      8.188169
  N      -7.132047      1.598173      6.856861
  C      -6.439729      2.196920      7.872844
  C      -9.724445     -0.722378      5.906401
  H      -3.585549      6.475322      0.399333
  H      -1.877578      5.945549      0.274529
  H      -3.071709      5.515182     -0.997018
  H      -5.412439      5.282565     -0.659331
  H      -7.672882      4.258906     -0.726759
  H      -5.071667     -1.181976      3.387456
  H      -4.126712      2.236385      2.096396
  H      -6.154858     10.832176     -1.830187
  H      -4.895246      9.834918     -2.569829
  H      -6.551043      9.802277     -3.247576
  H      -4.270563     10.242419     -0.345323
  H      -3.264603      9.980261      1.920640
  H      -6.482001      3.993325      3.614051
  H      -7.035725      7.060072      0.556145
  H     -12.229870     -4.112400      3.997841
  H     -11.040616     -3.339090      2.901166
  H     -12.520409     -2.469733      3.336499
  H     -10.799708     -0.973889      2.677839
  H      -9.605863      1.205888      2.539690
  H      -6.822988      2.364845      8.886165
  H      -9.769303     -1.253788      6.857693
86
Coordinates from ORCA-job orca E -6614.071908161806
  N      -5.046043     -0.122141      5.272983
  Mo     -5.446485      1.908468      5.441969
  N      -5.264417      2.522807      7.393746
  C      -4.028167      2.935695      7.988335
  C      -2.995254      1.984610      7.373944
  N      -3.222461      1.743289      5.900004
  C      -2.739588      0.356526      5.575788
  C      -3.843375     -0.669241      5.869026
  C      -2.502686      2.756800      5.048646
  C      -3.329349      4.015901      4.880588
  N      -4.690130      3.577437      4.551404
  H      -3.562926     -1.645263      5.438098
  H      -3.999726     -0.803260      6.949552
  H      -2.525177      0.330780      4.499755
  H      -1.805775      0.137573      6.118434
  H      -3.330489      4.650406      5.781110
  H      -2.916644      4.623568      4.061882
  H      -1.506834      2.965518      5.471553
  H      -2.367650      2.306723      4.056156
  H      -4.026445      2.837060      9.086202
  H      -3.812480      3.985821      7.740103
  H      -3.100113      1.012006      7.871986
  H      -1.963604      2.339565      7.524813
  C      -2.928261      5.649712      0.074655
  C      -3.242829      4.386514      0.839196
  O      -2.398121      3.855017      1.560980
  C      -4.610292      3.800386      0.712001
  C      -5.615199      4.369524     -0.086612
  C      -6.886371      3.802177     -0.135760
  C      -7.140858      2.653565      0.605420
  F      -8.380079      2.119832      0.549161
  C      -6.172013      2.061495      1.427767
  C      -6.396563      0.785011      2.178072
  O      -6.915320     -0.198982      1.657252
  N      -5.904270      0.805595      3.481577
  C      -5.351030     -0.300443      3.991332
  C      -4.912292      2.658539      1.463398
  C      -5.964322      9.877868     -2.317287
  C      -6.338235      8.726171     -1.411517
  O      -7.131002      7.863640     -1.784190
  C      -5.714634      8.654339     -0.056855
  C      -4.648703      9.483687      0.332471
  C      -4.070159      9.338260      1.589725
  C      -4.548633      8.352495      2.449875
  F      -3.966314      8.253254      3.663784
  C      -5.615620      7.508418      2.106917
  C      -6.154662      6.391001      2.962382
  O      -7.374003      6.181410      2.989954
  N      -5.170774      5.659828      3.592247
  C      -5.500365      4.418183      3.899675
  C      -6.194773      7.700639      0.850520
  C     -11.748741     -3.169145      3.712358
  C     -11.042555     -2.596326      4.921109
  O     -11.029903     -3.202067      5.989012
  C     -10.354212     -1.274238      4.780515
  C     -10.316749     -0.568957      3.564968
  C      -9.655889      0.651218      3.474430
  C      -9.015827      1.147230      4.602252
  F      -8.395313      2.353999      4.488981
  C      -9.018966      0.479621      5.834936
  C      -8.348298      0.997334      7.067899
  O      -8.851218      0.845774      8.187207
  N      -7.132049      1.599563      6.856078
  C      -6.441237      2.199529      7.872003
  C      -9.717488     -0.727613      5.901198
  H      -3.602473      6.463253      0.383001
  H      -1.890630      5.940763      0.268217
  H      -3.076745      5.500869     -1.005720
  H      -5.422879      5.270560     -0.668583
  H      -7.683710      4.243824     -0.733739
  H      -5.076087     -1.184906      3.395466
  H      -4.134905      2.233356      2.097787
  H      -6.146453     10.843868     -1.823477
  H      -4.892483      9.840679     -2.567031
  H      -6.551468      9.814593     -3.239328
  H      -4.259204     10.243979     -0.344947
  H      -3.248492      9.975096      1.917918
  H      -6.477906      3.998964      3.614204
  H      -7.038447      7.071356      0.564339
  H     -12.215499     -4.120240      3.988790
  H     -11.036789     -3.335609      2.889581
  H     -12.516491     -2.475294      3.337996
  H     -10.803536     -0.969086      2.676273
  H      -9.618681      1.216161      2.543692
  H      -6.822884      2.363835      8.886383
  H      -9.756671     -1.263875      6.850360
86
Coordinates from ORCA-job orca E -6614.071848502277
  N      -5.045912     -0.133843      5.275786
  Mo     -5.448021      1.900643      5.450644
  N      -5.255200      2.515721      7.402281
  C      -4.015425      2.924406      7.993043
  C      -2.986573      1.974227      7.368494
  N      -3.222664      1.739612      5.894117
  C      -2.738252      0.355867      5.560550
  C      -3.835680     -0.673467      5.862503
  C      -2.510066      2.758723      5.043184
  C      -3.341485      4.014687      4.880099
  N      -4.701133      3.571426      4.553623
  H      -3.555665     -1.648614      5.431282
  H      -3.983204     -0.806068      6.942773
  H      -2.535217      0.333860      4.481258
  H      -1.797100      0.138262      6.092490
  H      -3.342654      4.647591      5.781714
  H      -2.932772      4.625406      4.061955
  H      -1.515394      2.970760      5.464234
  H      -2.374773      2.312089      4.050250
  H      -4.008282      2.820459      9.090534
  H      -3.800109      3.975294      7.749735
  H      -3.088514      0.999854      7.862833
  H      -1.953474      2.327203      7.515004
  C      -2.926841      5.646094      0.083749
  C      -3.236659      4.384963      0.847812
  O      -2.391125      3.859408      1.572924
  C      -4.599681      3.795395      0.715572
  C      -5.602639      4.361746     -0.090317
  C      -6.872649      3.793247     -0.145631
  C      -7.131091      2.646598      0.598054
  F      -8.368690      2.110842      0.536080
  C      -6.164392      2.057192      1.426811
  C      -6.390469      0.782260      2.176909
  O      -6.906586     -0.202084      1.654931
  N      -5.903649      0.802269      3.483236
  C      -5.343354     -0.301251      3.989993
  C      -4.903884      2.655214      1.468422
  C      -5.966363      9.863990     -2.319077
  C      -6.340693      8.710188     -1.414374
  O      -7.125847      7.843389     -1.792165
  C      -5.726296      8.643745     -0.054512
  C      -4.666760      9.479687      0.341910
  C      -4.097584      9.338771      1.604691
  C      -4.577378      8.350639      2.462330
  F      -4.002285      8.255921      3.680750
  C      -5.634075      7.499883      2.109683
  C      -6.170359      6.379482      2.959765
  O      -7.388046      6.162634      2.981658
  N      -5.185576      5.652635      3.591586
  C      -5.513119      4.408893      3.899330
  C      -6.207063      7.687845      0.849759
  C     -11.748881     -3.142340      3.702440
  C     -11.050216     -2.567243      4.914391
  O     -11.048019     -3.171551      5.984364
  C     -10.353622     -1.254385      4.779432
  C     -10.304515     -0.551857      3.563383
  C      -9.638872      0.667724      3.475832
  C      -9.005137      1.164073      4.607744
  F      -8.379620      2.366529      4.500274
  C      -9.018004      0.497026      5.841349
  C      -8.350150      1.011741      7.078027
  O      -8.857042      0.861984      8.196476
  N      -7.128812      1.606147      6.868013
  C      -6.432780      2.202174      7.883019
  C      -9.721536     -0.709756      5.905030
  H      -3.606489      6.452266      0.392727
  H      -1.890440      5.941994      0.277512
  H      -3.071244      5.497086     -0.997076
  H      -5.407461      5.262000     -0.673578
  H      -7.666847      4.232326     -0.749664
  H      -5.057271     -1.176539      3.386777
  H      -4.131663      2.233817      2.108866
  H      -6.159725     10.828901     -1.827216
  H      -4.892546      9.833011     -2.559119
  H      -6.544068      9.797687     -3.247537
  H      -4.277129     10.241605     -0.333040
  H      -3.281700      9.981052      1.939217
  H      -6.488343      3.986744      3.612664
  H      -7.044443      7.053384      0.556639
  H     -12.222275     -4.091155      3.977491
  H     -11.028974     -3.313845      2.886917
  H     -12.511738     -2.447087      3.319873
  H     -10.786755     -0.950793      2.670408
  H      -9.593400      1.231103      2.545236
  H      -6.812736      2.372603      8.897170
  H      -9.769216     -1.244273      6.854030
86
Coordinates from ORCA-job orca E -6614.071915339288
  N      -5.044253     -0.125789      5.273402
  Mo     -5.445709      1.905383      5.444420
  N      -5.261609      2.519494      7.396302
  C      -4.024821      2.931417      7.990577
  C      -2.992766      1.980735      7.373916
  N      -3.221597      1.741286      5.899657
  C      -2.737877      0.355229      5.573145
  C      -3.840185     -0.671479      5.867341
  C      -2.503586      2.756589      5.048826
  C      -3.331774      4.014968      4.882617
  N      -4.692183      3.575394      4.553675
  H      -3.559775     -1.647037      5.435885
  H      -3.994962     -0.805619      6.947388
  H      -2.525061      0.330621      4.496529
  H      -1.802870      0.136504      6.114124
  H      -3.333230      4.648603      5.783827
  H      -2.920024      4.623916      4.064423
  H      -1.507910      2.965995      5.471445
  H      -2.368307      2.307712      4.055801
  H      -4.022201      2.831199      9.088274
  H      -3.809299      3.981920      7.743894
  H      -3.096934      1.007544      7.870845
  H      -1.960895      2.335284      7.524148
  C      -2.928159      5.650441      0.074237
  C      -3.240978      4.388636      0.839721
  O      -2.395561      3.859470      1.561633
  C      -4.607131      3.801254      0.712311
  C      -5.612470      4.369439     -0.087311
  C      -6.883081      3.801525     -0.137489
  C      -7.137814      2.653249      0.604159
  F      -8.376872      2.118860      0.547301
  C      -6.169737      2.062098      1.427709
  C      -6.394177      0.785404      2.177521
  O      -6.911675     -0.198981      1.655770
  N      -5.902754      0.805094      3.481675
  C      -5.347917     -0.300896      3.990731
  C      -4.909795      2.659759      1.464425
  C      -5.966410      9.872358     -2.318211
  C      -6.339834      8.720235     -1.412335
  O      -7.129688      7.855790     -1.786560
  C      -5.718612      8.650534     -0.056256
  C      -4.655099      9.482300      0.334879
  C      -4.078499      9.338587      1.593282
  C      -4.556938      8.352017      2.453060
  F      -3.975909      8.254669      3.667716
  C      -5.620372      7.505464      2.107581
  C      -6.158364      6.386868      2.961393
  O      -7.377763      6.174577      2.985976
  N      -5.174479      5.657351      3.593229
  C      -5.502948      4.415095      3.900818
  C      -6.197884      7.696120      0.850239
  C     -11.750417     -3.161047      3.709356
  C     -11.046604     -2.587452      4.919396
  O     -11.038175     -3.192019      5.988221
  C     -10.354727     -1.268599      4.780207
  C     -10.312909     -0.564401      3.563613
  C      -9.649614      0.654564      3.473964
  C      -9.011927      1.151218      4.603094
  F      -8.389464      2.357142      4.490928
  C      -9.019201      0.485095      5.836178
  C      -8.349641      1.002709      7.069938
  O      -8.854720      0.853945      8.188871
  N      -7.131320      1.600751      6.858756
  C      -6.439073      2.199202      7.874590
  C      -9.719661     -0.722190      5.902542
  H      -3.602859      6.462896      0.382510
  H      -1.890591      5.942741      0.266461
  H      -3.076978      5.500164     -1.005416
  H      -5.420125      5.270387     -0.669505
  H      -7.680127      4.242415     -0.736414
  H      -5.070688     -1.183127      3.393203
  H      -4.133237      2.235695      2.100122
  H      -6.151640     10.838276     -1.824819
  H      -4.894098      9.837161     -2.565932
  H      -6.551131      9.807690     -3.241805
  H      -4.265978     10.243165     -0.342023
  H      -3.258360      9.977443      1.922774
  H      -6.479754      3.994934      3.614684
  H      -7.038880      7.064860      0.562049
  H     -12.220150     -4.111046      3.985431
  H     -11.035863     -3.330046      2.888708
  H     -12.515629     -2.466315      3.332019
  H     -10.798328     -0.964130      2.673259
  H      -9.609045      1.218593      2.542736
  H      -6.820500      2.365368      8.888873
  H      -9.762231     -1.257383      6.852111
86
Coordinates from ORCA-job orca E -6614.071876976220
  N      -5.047970     -0.126765      5.272088
  Mo     -5.447999      1.906372      5.443109
  N      -5.262309      2.520457      7.394134
  C      -4.025132      2.932057      7.986928
  C      -2.993997      1.981747      7.369484
  N      -3.224009      1.743123      5.895884
  C      -2.740190      0.357792      5.568171
  C      -3.840868     -0.670239      5.863975
  C      -2.506634      2.759368      5.044490
  C      -3.335389      4.017245      4.879381
  N      -4.695488      3.576527      4.550270
  H      -3.558989     -1.645383      5.432131
  H      -3.993383     -0.805656      6.945055
  H      -2.529138      0.334147      4.491482
  H      -1.804119      0.139249      6.107324
  H      -3.337100      4.650263      5.780898
  H      -2.924118      4.627152      4.061224
  H      -1.509551      2.969549      5.466228
  H      -2.372407      2.310996      4.050349
  H      -4.021518      2.831327      9.084364
  H      -3.809293      3.982344      7.739933
  H      -3.098370      1.008473      7.866394
  H      -1.962175      2.335859      7.518510
  C      -2.917668      5.649888      0.087426
  C      -3.233880      4.381791      0.845739
  O      -2.390054      3.845686      1.566672
  C      -4.601829      3.796977      0.714826
  C      -5.604418      4.367562     -0.085333
  C      -6.876156      3.801220     -0.136995
  C      -7.132825      2.652371      0.603102
  F      -8.371009      2.118933      0.543519
  C      -6.164174      2.058764      1.426231
  C      -6.390528      0.782368      2.175552
  O      -6.907473     -0.201047      1.653305
  N      -5.903222      0.803064      3.481105
  C      -5.344897     -0.300213      3.987629
  C      -4.904505      2.654735      1.464300
  C      -5.966800      9.880615     -2.318275
  C      -6.339577      8.726172     -1.414917
  O      -7.129725      7.861810     -1.790169
  C      -5.719057      8.654341     -0.058689
  C      -4.656217      9.486243      0.334368
  C      -4.079888      9.340936      1.592844
  C      -4.556899      8.352794      2.450182
  F      -3.977442      8.253294      3.665763
  C      -5.622131      7.506287      2.104190
  C      -6.161171      6.387061      2.957923
  O      -7.379667      6.174661      2.981996
  N      -5.177246      5.657823      3.589773
  C      -5.505989      4.415555      3.896982
  C      -6.198663      7.698283      0.846281
  C     -11.756687     -3.164214      3.720194
  C     -11.050907     -2.589606      4.927434
  O     -11.041377     -3.192498      5.997361
  C     -10.359040     -1.270325      4.784098
  C     -10.317930     -0.568977      3.568221
  C      -9.654599      0.651171      3.474382
  C      -9.014263      1.147233      4.601666
  F      -8.390423      2.350249      4.487041
  C      -9.019795      0.480768      5.836572
  C      -8.348807      0.997924      7.070384
  O      -8.852446      0.847754      8.189293
  N      -7.130849      1.598736      6.857651
  C      -6.439424      2.199498      7.873008
  C      -9.722056     -0.723154      5.903611
  H      -3.592357      6.463258      0.399568
  H      -1.880279      5.939635      0.284551
  H      -3.065290      5.507245     -0.994958
  H      -5.410175      5.268972     -0.666254
  H      -7.671380      4.243426     -0.736395
  H      -5.061200     -1.179258      3.387531
  H      -4.129419      2.229135      2.099614
  H      -6.154346     10.844325     -1.824434
  H      -4.894380      9.847507     -2.563787
  H      -6.550675      9.817450     -3.242640
  H      -4.268273     10.248447     -0.340594
  H      -3.261734      9.979623      1.924431
  H      -6.482011      3.995029      3.608784
  H      -7.040676      7.067138      0.557534
  H     -12.225772     -4.112699      3.999380
  H     -11.043384     -3.334801      2.900691
  H     -12.523799     -2.469718      3.341485
  H     -10.804403     -0.970538      2.681045
  H      -9.615399      1.214130      2.542825
  H      -6.822137      2.366309      8.886497
  H      -9.763444     -1.257308      6.853412
86
Coordinates from ORCA-job orca E -6614.071918166711
  N      -5.046482     -0.125467      5.272440
  Mo     -5.447159      1.905914      5.443871
  N      -5.262873      2.520526      7.395745
  C      -4.025828      2.932252      7.989832
  C      -2.994183      1.980852      7.373434
  N      -3.223014      1.741074      5.899306
  C      -2.739589      0.354939      5.573020
  C      -3.842465     -0.671467      5.866563
  C      -2.504584      2.755877      5.048550
  C      -3.331992      4.014545      4.882026
  N      -4.692554      3.575535      4.552920
  H      -3.562001     -1.646924      5.434689
  H      -3.997385     -0.806113      6.946905
  H      -2.525831      0.330241      4.496483
  H      -1.805004      0.135822      6.114862
  H      -3.333256      4.648319      5.783134
  H      -2.919781      4.623133      4.063849
  H      -1.509091      2.964991      5.471256
  H      -2.369388      2.306727      4.055830
  H      -4.023183      2.832467      9.087594
  H      -3.809718      3.982491      7.742752
  H      -3.099100      1.007905      7.870504
  H      -1.961962      2.334792      7.523630
  C      -2.926024      5.651333      0.074716
  C      -3.239558      4.388715      0.839486
  O      -2.394378      3.858262      1.561212
  C      -4.606398      3.802219      0.711952
  C      -5.611093      4.371074     -0.087546
  C      -6.881968      3.803773     -0.137629
  C      -7.137184      2.655409      0.603760
  F      -8.376082      2.121418      0.546688
  C      -6.168670      2.063391      1.426728
  C      -6.393535      0.786442      2.176126
  O      -6.911016     -0.197510      1.654103
  N      -5.903217      0.805898      3.480636
  C      -5.348362     -0.299860      3.989053
  C      -4.908513      2.660497      1.463340
  C      -5.965815      9.875418     -2.318126
  C      -6.338825      8.722508     -1.413186
  O      -7.128922      7.858371     -1.787684
  C      -5.717490      8.652019     -0.057149
  C      -4.653893      9.483647      0.334314
  C      -4.077435      9.339199      1.592839
  C      -4.555192      8.352102      2.451901
  F      -3.974644      8.253961      3.666898
  C      -5.619242      7.505742      2.106414
  C      -6.157442      6.386956      2.960147
  O      -7.376504      6.174583      2.984832
  N      -5.173647      5.657585      3.592036
  C      -5.502781      4.415535      3.899834
  C      -6.196788      7.697071      0.849035
  C     -11.750700     -3.164627      3.713632
  C     -11.046729     -2.589991      4.923004
  O     -11.038004     -3.193798      5.992382
  C     -10.355106     -1.271226      4.782552
  C     -10.313636     -0.568300      3.565761
  C      -9.650800      0.651009      3.474637
  C      -9.012863      1.148490      4.603026
  F      -8.390618      2.353727      4.489886
  C      -9.019634      0.482996      5.836871
  C      -8.350360      1.001755      7.070358
  O      -8.855866      0.853816      8.189344
  N      -7.131758      1.599571      6.859081
  C      -6.440052      2.199441      7.874462
  C      -9.719953     -0.723827      5.904040
  H      -3.600624      6.464169      0.383559
  H      -1.888477      5.943085      0.267566
  H      -3.074896      5.502132     -1.005576
  H      -5.418442      5.272070     -0.669540
  H      -7.678832      4.245163     -0.736377
  H      -5.069550     -1.181229      3.390619
  H      -4.132201      2.235989      2.098629
  H      -6.151227     10.840601     -1.824123
  H      -4.893590      9.840649     -2.565775
  H      -6.550749      9.811514     -3.241683
  H      -4.264728     10.244972     -0.342390
  H      -3.257756      9.977909      1.922832
  H      -6.479763      3.995809      3.613424
  H      -7.038053      7.065965      0.560793
  H     -12.220100     -4.114571      3.990579
  H     -11.036212     -3.334062      2.893205
  H     -12.516380     -2.470377      3.335814
  H     -10.799150     -0.968973      2.676232
  H      -9.610710      1.214237      2.543151
  H      -6.821637      2.365807      8.888562
  H      -9.762196     -1.258240      6.853877
86
Coordinates from ORCA-job orca E -6614.071915036255
  N      -5.042289     -0.127921      5.273378
  Mo     -5.444685      1.903885      5.445243
  N      -5.260113      2.518004      7.396692
  C      -4.023531      2.929785      7.990751
  C      -2.991582      1.979788      7.373634
  N      -3.220728      1.741147      5.899462
  C      -2.735850      0.355658      5.572614
  C      -3.836976     -0.672278      5.866396
  C      -2.503722      2.757659      5.048320
  C      -3.333059      4.015508      4.883112
  N      -4.693159      3.574943      4.554039
  H      -3.555582     -1.647373      5.434747
  H      -3.991366     -0.807286      6.946250
  H      -2.522448      0.331773      4.496368
  H      -1.801074      0.137411      6.113766
  H      -3.334829      4.648523      5.784712
  H      -2.921891      4.625383      4.065058
  H      -1.507170      2.967816      5.470382
  H      -2.368839      2.309472      4.054345
  H      -4.020616      2.828820      9.088256
  H      -3.808317      3.980414      7.744467
  H      -3.095408      1.006297      7.870356
  H      -1.960017      2.334328      7.523498
  C      -2.925326      5.649817      0.078239
  C      -3.238297      4.387076      0.842485
  O      -2.393222      3.857485      1.564846
  C      -4.604019      3.799362      0.713827
  C      -5.608956      4.367411     -0.086541
  C      -6.879666      3.799247     -0.137593
  C      -7.134618      2.650766      0.603795
  F      -8.373413      2.115912      0.545887
  C      -6.166803      2.059802      1.427959
  C      -6.391091      0.783220      2.177530
  O      -6.906847     -0.201641      1.655042
  N      -5.901152      0.803409      3.482286
  C      -5.343504     -0.301406      3.990307
  C      -4.907435      2.657771      1.465820
  C      -5.970771      9.871824     -2.318149
  C      -6.343194      8.718863     -1.412622
  O      -7.131896      7.853409     -1.787347
  C      -5.722063      8.649334     -0.056593
  C      -4.659650      9.482188      0.335117
  C      -4.082863      9.338674      1.593371
  C      -4.560582      8.351146      2.452756
  F      -3.979197      8.253821      3.667184
  C      -5.623110      7.503648      2.106823
  C      -6.160598      6.384565      2.960380
  O      -7.379724      6.170791      2.983500
  N      -5.176345      5.656187      3.593046
  C      -5.504054      4.413706      3.900613
  C      -6.200480      7.694067      0.849422
  C     -11.755334     -3.155226      3.708608
  C     -11.050720     -2.582702      4.918227
  O     -11.043291     -3.187077      5.987088
  C     -10.357008     -1.264524      4.778818
  C     -10.313686     -0.560303      3.562577
  C      -9.648672      0.658183      3.473200
  C      -9.010530      1.153521      4.602745
  F      -8.386425      2.358753      4.491263
  C      -9.019037      0.486765      5.835784
  C      -8.348881      1.002800      7.070083
  O      -8.853896      0.854287      8.188679
  N      -7.129988      1.600375      6.858718
  C      -6.437655      2.198476      7.874724
  C      -9.721386     -0.719302      5.901370
  H      -3.600820      6.461580      0.386746
  H      -1.888062      5.942575      0.271564
  H      -3.073201      5.500463     -1.001787
  H      -5.416249      5.268492     -0.668556
  H      -7.676306      4.239984     -0.737164
  H      -5.062373     -1.181429      3.391639
  H      -4.131078      2.233704      2.102089
  H      -6.157425     10.837543     -1.824813
  H      -4.898207      9.837852     -2.565409
  H      -6.555153      9.806733     -3.241994
  H      -4.272003     10.243742     -0.340905
  H      -3.263208      9.978413      1.923132
  H      -6.480118      3.993014      3.613168
  H      -7.041075      7.062069      0.561041
  H     -12.226144     -4.104104      3.985091
  H     -11.041159     -3.325215      2.888507
  H     -12.520050     -2.459404      3.330914
  H     -10.799420     -0.959430      2.672359
  H      -9.607151      1.222624      2.542117
  H      -6.819644      2.365189      8.888747
  H      -9.764912     -1.254792      6.850736
86
Coordinates from ORCA-job orca E -6614.071920565088
  N      -5.044778     -0.126446      5.272354
  Mo     -5.446271      1.904961      5.444200
  N      -5.262297      2.519683      7.395911
  C      -4.025535      2.931489      7.990225
  C      -2.993719      1.980399      7.374048
  N      -3.222282      1.740760      5.899881
  C      -2.738132      0.354789      5.573922
  C      -3.840787     -0.672118      5.866590
  C      -2.504157      2.756042      5.048990
  C      -3.332048      4.014553      4.882763
  N      -4.692480      3.575219      4.553482
  H      -3.559917     -1.647362      5.434702
  H      -3.996200     -0.807136      6.946580
  H      -2.523230      0.330283      4.497680
  H      -1.804071      0.135932      6.116653
  H      -3.333494      4.648068      5.784023
  H      -2.919985      4.623506      4.064661
  H      -1.508288      2.965436      5.471551
  H      -2.369044      2.307166      4.055888
  H      -4.023054      2.831499      9.087909
  H      -3.809612      3.981803      7.743265
  H      -3.098553      1.007356      7.871155
  H      -1.961698      2.334422      7.524324
  C      -2.925775      5.651049      0.074634
  C      -3.239117      4.388762      0.839819
  O      -2.393955      3.858881      1.561947
  C      -4.605538      3.801712      0.712082
  C      -5.610649      4.370099     -0.087590
  C      -6.881455      3.802382     -0.137724
  C      -7.136233      2.653992      0.603707
  F      -8.375006      2.119516      0.546557
  C      -6.167725      2.062467      1.426886
  C      -6.391987      0.785535      2.176183
  O      -6.908446     -0.198859      1.653789
  N      -5.901968      0.805174      3.480819
  C      -5.346040     -0.300280      3.989019
  C      -4.907890      2.660056      1.463771
  C      -5.967966      9.875489     -2.317804
  C      -6.340461      8.722269     -1.412806
  O      -7.129911      7.857530     -1.787473
  C      -5.719057      8.651823     -0.056863
  C      -4.655869      9.483909      0.334731
  C      -4.078908      9.339404      1.592894
  C      -4.556235      8.351737      2.451757
  F      -3.974952      8.253549      3.666269
  C      -5.619772      7.504986      2.106068
  C      -6.157639      6.385826      2.959372
  O      -7.376738      6.172704      2.982959
  N      -5.173796      5.656904      3.592023
  C      -5.502652      4.414763      3.899957
  C      -6.197671      7.696390      0.848987
  C     -11.753018     -3.162012      3.713054
  C     -11.048701     -2.587792      4.922280
  O     -11.040555     -3.191377      5.991732
  C     -10.356060     -1.269484      4.781696
  C     -10.313675     -0.566643      3.564819
  C      -9.649942      0.652354      3.473811
  C      -9.012015      1.149370      4.602581
  F      -8.389037      2.354495      4.489674
  C      -9.019696      0.483949      5.836436
  C      -8.350431      1.002391      7.070113
  O      -8.856298      0.855334      8.188839
  N      -7.131306      1.599357      6.858842
  C      -6.439578      2.198944      7.874332
  C      -9.720854     -0.722448      5.903415
  H      -3.600642      6.463779      0.382860
  H      -1.888279      5.943247      0.267536
  H      -3.074326      5.501167     -1.005361
  H      -5.418125      5.271074     -0.669712
  H      -7.678201      4.243316     -0.736685
  H      -5.065842     -1.180904      3.390334
  H      -4.131600      2.235932      2.099380
  H      -6.154011     10.840643     -1.823861
  H      -4.895727      9.841248     -2.565402
  H      -6.552683      9.811313     -3.241463
  H      -4.267580     10.245636     -0.341467
  H      -3.259507      9.978499      1.922954
  H      -6.479332      3.994850      3.613016
  H      -7.038761      7.064975      0.560730
  H     -12.223062     -4.111415      3.990197
  H     -11.038649     -3.332046      2.892786
  H     -12.518282     -2.467209      3.335043
  H     -10.799254     -0.967048      2.675155
  H      -9.609161      1.215629      2.542267
  H      -6.821391      2.365518      8.888367
  H      -9.763768     -1.256873      6.853319
86
Coordinates from ORCA-job orca E -6614.071920772437
  N      -5.045354     -0.127001      5.272218
  Mo     -5.446549      1.904605      5.444520
  N      -5.262098      2.519664      7.396290
  C      -4.025150      2.931362      7.990375
  C      -2.993704      1.979923      7.373945
  N      -3.222499      1.740354      5.899815
  C      -2.738227      0.354492      5.573692
  C      -3.840897     -0.672486      5.866109
  C      -2.504540      2.755696      5.049066
  C      -3.332311      4.014214      4.883006
  N      -4.692768      3.574974      4.553662
  H      -3.559850     -1.647564      5.433799
  H      -3.996044     -0.807949      6.946335
  H      -2.522809      0.330096      4.497517
  H      -1.804413      0.135505      6.116794
  H      -3.333720      4.647611      5.784390
  H      -2.920186      4.623250      4.065044
  H      -1.508893      2.965095      5.471623
  H      -2.369412      2.306865      4.056019
  H      -4.022478      2.831383      9.088114
  H      -3.808960      3.981608      7.743376
  H      -3.098885      1.006908      7.870930
  H      -1.961469      2.333539      7.524084
  C      -2.924711      5.651420      0.075085
  C      -3.238021      4.388798      0.840051
  O      -2.393068      3.858722      1.562262
  C      -4.604735      3.801926      0.712285
  C      -5.609237      4.370403     -0.087603
  C      -6.879937      3.802843     -0.137890
  C      -7.135104      2.654420      0.603554
  F      -8.373941      2.120037      0.546363
  C      -6.166628      2.062688      1.426655
  C      -6.391031      0.785630      2.175716
  O      -6.907047     -0.198758      1.653090
  N      -5.901934      0.805317      3.480685
  C      -5.345384     -0.299885      3.988383
  C      -4.906818      2.660143      1.463708
  C      -5.969425      9.875103     -2.317733
  C      -6.341034      8.721471     -1.413393
  O      -7.129864      7.856483     -1.788507
  C      -5.719673      8.651161     -0.057372
  C      -4.657137      9.483741      0.334610
  C      -4.080492      9.339335      1.593054
  C      -4.557475      8.351286      2.451810
  F      -3.976684      8.253141      3.666709
  C      -5.620658      7.504086      2.105919
  C      -6.158307      6.384684      2.959242
  O      -7.377138      6.170726      2.982523
  N      -5.174167      5.656596      3.592050
  C      -5.502828      4.414440      3.899942
  C      -6.198015      7.695382      0.848389
  C     -11.753898     -3.160706      3.713007
  C     -11.049674     -2.586775      4.922503
  O     -11.042261     -3.190181      5.992016
  C     -10.356316     -1.268730      4.781951
  C     -10.313382     -0.565960      3.565038
  C      -9.649113      0.652451      3.474281
  C      -9.011392      1.149607      4.602855
  F      -8.388174      2.354577      4.490083
  C      -9.019555      0.484283      5.836698
  C      -8.350368      1.002614      7.070396
  O      -8.856682      0.856126      8.189118
  N      -7.130865      1.598768      6.859525
  C      -6.439315      2.198944      7.874861
  C      -9.721112     -0.721926      5.903736
  H      -3.599807      6.463846      0.383718
  H      -1.887404      5.943759      0.268049
  H      -3.073284      5.502038     -1.005326
  H      -5.416631      5.271402     -0.669667
  H      -7.676946      4.244119     -0.736853
  H      -5.063614     -1.179514      3.388987
  H      -4.130243      2.235736      2.099164
  H      -6.155365     10.840201     -1.823098
  H      -4.897163      9.841296     -2.565948
  H      -6.554794      9.810816     -3.241029
  H      -4.268708     10.245787     -0.341750
  H      -3.261142      9.978829      1.923199
  H      -6.479524      3.994523      3.612625
  H      -7.038513      7.063599      0.559853
  H     -12.224496     -4.109929      3.989973
  H     -11.039525     -3.331104      2.892812
  H     -12.518479     -2.465558      3.334903
  H     -10.799000     -0.966199      2.675382
  H      -9.608063      1.215743      2.542754
  H      -6.821418      2.366085      8.888664
  H      -9.764460     -1.256207      6.853553
86
Coordinates from ORCA-job orca E -6614.071923669801
  N      -5.045149     -0.126940      5.270781
  Mo     -5.446725      1.904270      5.444008
  N      -5.263455      2.519813      7.395764
  C      -4.026810      2.931552      7.990554
  C      -2.995166      1.979562      7.375323
  N      -3.222937      1.739390      5.901126
  C      -2.738300      0.353301      5.576221
  C      -3.841946     -0.673380      5.865991
  C      -2.504301      2.754215      5.050542
  C      -3.331350      4.013180      4.884011
  N      -4.691998      3.574761      4.554236
  H      -3.560666     -1.648221      5.433307
  H      -3.998795     -0.809585      6.945852
  H      -2.519672      0.328696      4.500706
  H      -1.806146      0.133994      6.122130
  H      -3.332621      4.646706      5.785310
  H      -2.918588      4.621791      4.066074
  H      -1.508694      2.963156      5.473372
  H      -2.369131      2.305128      4.057705
  H      -4.024871      2.832112      9.088309
  H      -3.810282      3.981609      7.743240
  H      -3.101122      1.006799      7.872582
  H      -1.962847      2.332750      7.526085
  C      -2.924177      5.652843      0.071624
  C      -3.237485      4.391186      0.837959
  O      -2.392236      3.861704      1.560356
  C      -4.604179      3.804358      0.710944
  C      -5.609116      4.372802     -0.088462
  C      -6.879963      3.805318     -0.138085
  C      -7.134726      2.656782      0.603278
  F      -8.373417      2.122284      0.546547
  C      -6.165810      2.064871      1.425730
  C      -6.389643      0.787221      2.174226
  O      -6.904841     -0.197280      1.650811
  N      -5.900836      0.806254      3.479303
  C      -5.344523     -0.299256      3.986770
  C      -4.905871      2.662476      1.462371
  C      -5.970171      9.878048     -2.317283
  C      -6.341398      8.723654     -1.413309
  O      -7.130217      7.858612     -1.788592
  C      -5.719272      8.652532     -0.057671
  C      -4.656501      9.485019      0.334095
  C      -4.079113      9.339738      1.592089
  C      -4.555062      8.350933      2.450358
  F      -3.973430      8.252040      3.664745
  C      -5.618500      7.503919      2.104740
  C      -6.155976      6.384166      2.957743
  O      -7.374703      6.169773      2.980297
  N      -5.172130      5.656368      3.591589
  C      -5.501363      4.414449      3.899949
  C      -6.196941      7.696055      0.847858
  C     -11.755526     -3.163806      3.716922
  C     -11.050821     -2.588694      4.925527
  O     -11.043366     -3.191010      5.995754
  C     -10.357057     -1.271143      4.783517
  C     -10.313725     -0.569903      3.565876
  C      -9.649344      0.648616      3.473685
  C      -9.011799      1.146851      4.602033
  F      -8.388539      2.351582      4.488304
  C      -9.020437      0.482941      5.836694
  C      -8.351958      1.003073      7.070099
  O      -8.859595      0.859405      8.188599
  N      -7.131535      1.597449      6.859131
  C      -6.440610      2.198525      7.874199
  C      -9.722093     -0.723058      5.904841
  H      -3.599020      6.465842      0.379481
  H      -1.886708      5.945214      0.263955
  H      -3.073213      5.502153     -1.008450
  H      -5.416859      5.273803     -0.670588
  H      -7.677300      4.246641     -0.736596
  H      -5.062063     -1.178433      3.387037
  H      -4.129118      2.238095      2.097517
  H      -6.156386     10.842552     -1.822304
  H      -4.897880      9.844457     -2.565537
  H      -6.555616      9.814519     -3.240621
  H      -4.268880     10.247656     -0.341862
  H      -3.259934      9.979183      1.922236
  H      -6.478126      3.995066      3.612316
  H      -7.037903      7.064381      0.559744
  H     -12.226214     -4.112687      3.995029
  H     -11.041222     -3.335149      2.896883
  H     -12.520395     -2.468903      3.338231
  H     -10.799318     -0.971113      2.676614
  H      -9.608016      1.210790      2.541634
  H      -6.822848      2.365701      8.887954
  H      -9.765800     -1.256281      6.855278
86
Coordinates from ORCA-job orca E -6614.071924608711
  N      -5.044417     -0.128439      5.269958
  Mo     -5.446524      1.902723      5.443980
  N      -5.264068      2.519980      7.395502
  C      -4.027676      2.931991      7.990667
  C      -2.996155      1.979141      7.377085
  N      -3.222924      1.737842      5.902897
  C      -2.737380      0.351629      5.579939
  C      -3.842480     -0.675054      5.866752
  C      -2.503860      2.752307      5.051929
  C      -3.330276      4.011653      4.884992
  N      -4.691035      3.573903      4.554708
  H      -3.560927     -1.649687      5.434068
  H      -4.001524     -0.811746      6.946160
  H      -2.514123      0.326615      4.504872
  H      -1.807138      0.132306      6.130000
  H      -3.331421      4.645160      5.786185
  H      -2.916875      4.620015      4.067116
  H      -1.508012      2.961147      5.474739
  H      -2.368878      2.302990      4.059130
  H      -4.026408      2.833465      9.088496
  H      -3.810516      3.981741      7.742512
  H      -3.103364      1.006838      7.875204
  H      -1.963592      2.331728      7.528117
  C      -2.923633      5.653211      0.069206
  C      -3.236781      4.392265      0.836908
  O      -2.391856      3.863644      1.560203
  C      -4.603040      3.804546      0.709772
  C      -5.609425      4.372278     -0.089323
  C      -6.880035      3.804094     -0.138267
  C      -7.133243      2.655419      0.602993
  F      -8.371751      2.119970      0.546735
  C      -6.163524      2.064083      1.424845
  C      -6.385962      0.786266      2.172828
  O      -6.898937     -0.198898      1.648836
  N      -5.898743      0.805716      3.478387
  C      -5.341068     -0.299269      3.985373
  C      -4.904212      2.662589      1.461408
  C      -5.974760      9.882405     -2.315687
  C      -6.343158      8.726564     -1.412646
  O      -7.130136      7.860185     -1.788510
  C      -5.720775      8.654804     -0.057269
  C      -4.658753      9.488191      0.335050
  C      -4.079919      9.341602      1.592034
  C      -4.553739      8.350589      2.448835
  F      -3.970141      8.250522      3.661983
  C      -5.616449      7.502980      2.102596
  C      -6.153177      6.381794      2.953820
  O      -7.371928      6.165432      2.973585
  N      -5.169369      5.655067      3.589776
  C      -5.499212      4.413251      3.898969
  C      -6.196289      7.696429      0.846826
  C     -11.759256     -3.162266      3.719008
  C     -11.054015     -2.587258      4.927431
  O     -11.047850     -3.188363      5.998283
  C     -10.358105     -1.271200      4.784374
  C     -10.313188     -0.571272      3.565786
  C      -9.647575      0.646477      3.472593
  C      -9.010424      1.145109      4.601079
  F      -8.386659      2.349518      4.486726
  C      -9.020702      0.482596      5.836467
  C      -8.353347      1.004424      7.069417
  O      -8.863030      0.864476      8.187375
  N      -7.131301      1.595830      6.859253
  C      -6.441183      2.198545      7.873839
  C      -9.723452     -0.722441      5.905422
  H      -3.598810      6.466631      0.375476
  H      -1.886322      5.946306      0.261761
  H      -3.072203      5.500885     -1.010374
  H      -5.417623      5.273217     -0.671757
  H      -7.676641      4.244307     -0.736761
  H      -5.054150     -1.176511      3.384516
  H      -4.127831      2.239172      2.096695
  H      -6.161879     10.846216     -1.819352
  H      -4.903285      9.850771     -2.565419
  H      -6.560790      9.818603     -3.238437
  H      -4.272806     10.252522     -0.339693
  H      -3.261807      9.981697      1.922778
  H      -6.476014      3.994344      3.610265
  H      -7.036570      7.064264      0.558415
  H     -12.231182     -4.110436      3.997666
  H     -11.045345     -3.334978      2.898700
  H     -12.522764     -2.466553      3.340111
  H     -10.798881     -0.972778      2.676749
  H      -9.605251      1.207816      2.540031
  H      -6.824133      2.366900      8.887142
  H      -9.768428     -1.254702      6.856507
86
Coordinates from ORCA-job orca E -6614.071926024043
  N      -5.043418     -0.129049      5.269345
  Mo     -5.445995      1.902127      5.444005
  N      -5.263659      2.519023      7.395514
  C      -4.027414      2.931066      7.990837
  C      -2.995801      1.978490      7.376932
  N      -3.222602      1.737660      5.902699
  C      -2.736600      0.351617      5.579516
  C      -3.841037     -0.675496      5.865779
  C      -2.503929      2.752607      5.052012
  C      -3.330771      4.011804      4.885436
  N      -4.691474      3.573783      4.555154
  H      -3.558892     -1.649851      5.432712
  H      -3.999972     -0.812868      6.945035
  H      -2.513026      0.326939      4.504933
  H      -1.806811      0.132380      6.129614
  H      -3.332014      4.645098      5.786828
  H      -2.917626      4.620499      4.067656
  H      -1.508168      2.961548      5.474841
  H      -2.368868      2.303581      4.059090
  H      -4.026143      2.832150      9.088638
  H      -3.810516      3.980952      7.743043
  H      -3.102801      1.005976      7.874657
  H      -1.963351      2.331034      7.528048
  C      -2.922288      5.653866      0.069711
  C      -3.235553      4.393051      0.837460
  O      -2.390656      3.864754      1.561056
  C      -4.601910      3.805264      0.710110
  C      -5.607406      4.372909     -0.089428
  C      -6.878031      3.804797     -0.138821
  C      -7.131971      2.656116      0.602462
  F      -8.370308      2.120688      0.545868
  C      -6.162571      2.064750      1.424587
  C      -6.384981      0.786718      2.172312
  O      -6.897463     -0.198603      1.647601
  N      -5.898131      0.805749      3.478072
  C      -5.340031     -0.299320      3.984789
  C      -4.903106      2.663235      1.461545
  C      -5.975494      9.881710     -2.315769
  C      -6.344324      8.725634     -1.412856
  O      -7.131257      7.859245     -1.789101
  C      -5.721751      8.653851     -0.057499
  C      -4.659892      9.487334      0.334879
  C      -4.081115      9.340891      1.591976
  C      -4.555168      8.349907      2.449065
  F      -3.971923      8.249973      3.662487
  C      -5.617881      7.502193      2.102908
  C      -6.154515      6.381047      2.954385
  O      -7.373054      6.164288      2.973954
  N      -5.170573      5.654848      3.590558
  C      -5.499895      4.412943      3.899434
  C      -6.197377      7.695487      0.846782
  C     -11.761176     -3.161741      3.720261
  C     -11.055637     -2.586337      4.928153
  O     -11.049898     -3.186823      5.999349
  C     -10.359113     -1.270333      4.784309
  C     -10.313335     -0.571138      3.565518
  C      -9.647039      0.646271      3.472107
  C      -9.010147      1.145417      4.600488
  F      -8.385768      2.349620      4.485941
  C      -9.021172      0.483523      5.836129
  C      -8.353752      1.005267      7.069457
  O      -8.863678      0.866228      8.187306
  N      -7.131226      1.595706      6.858952
  C      -6.440966      2.198114      7.873621
  C      -9.724466     -0.721498      5.905516
  H      -3.597502      6.467054      0.376104
  H      -1.884964      5.946994      0.262145
  H      -3.070874      5.501620     -1.009955
  H      -5.415496      5.273896     -0.671723
  H      -7.675340      4.245507     -0.737330
  H      -5.053379     -1.176183      3.383859
  H      -4.126358      2.239541      2.096908
  H      -6.162714     10.845542     -1.819584
  H      -4.903487      9.849759     -2.564988
  H      -6.561434      9.818276     -3.238783
  H      -4.273975     10.251653     -0.339942
  H      -3.263062      9.981061      1.922719
  H      -6.476420      3.993802      3.610455
  H      -7.037740      7.063214      0.558456
  H     -12.233531     -4.109336      3.999604
  H     -11.047184     -3.335305      2.900444
  H     -12.524774     -2.465880      3.340697
  H     -10.798938     -0.972871      2.676426
  H      -9.604166      1.207236      2.539268
  H      -6.824055      2.366786      8.886841
  H      -9.770112     -1.253194      6.856763
86
Coordinates from ORCA-job orca E -6614.071926048556
  N      -5.043852     -0.128776      5.269638
  Mo     -5.446194      1.902443      5.444269
  N      -5.263753      2.519250      7.395682
  C      -4.027509      2.931183      7.990930
  C      -2.995899      1.978530      7.377112
  N      -3.222733      1.737632      5.902913
  C      -2.737010      0.351518      5.579590
  C      -3.841570     -0.675267      5.866191
  C      -2.503879      2.752282      5.052002
  C      -3.330508      4.011592      4.885498
  N      -4.691309      3.573822      4.555385
  H      -3.559650     -1.649775      5.433416
  H      -4.000417     -0.812175      6.945572
  H      -2.513861      0.326777      4.504809
  H      -1.806936      0.132095      6.129378
  H      -3.331464      4.645043      5.786825
  H      -2.917350      4.620028      4.067556
  H      -1.507749      2.961026      5.474628
  H      -2.369169      2.303099      4.058872
  H      -4.026251      2.832338      9.088664
  H      -3.810629      3.980999      7.743106
  H      -3.102863      1.006088      7.874914
  H      -1.963543      2.331042      7.528216
  C      -2.922414      5.653780      0.069796
  C      -3.235238      4.392669      0.837066
  O      -2.389999      3.863991      1.560048
  C      -4.601518      3.805283      0.710158
  C      -5.607071      4.373514     -0.088924
  C      -6.877808      3.805775     -0.138130
  C      -7.131854      2.656868      0.602923
  F      -8.370474      2.121830      0.546527
  C      -6.162553      2.065006      1.424774
  C      -6.385290      0.786855      2.172508
  O      -6.898012     -0.198291      1.647938
  N      -5.898244      0.805856      3.478215
  C      -5.340361     -0.299188      3.984952
  C      -4.903012      2.663130      1.461540
  C      -5.975977      9.880792     -2.316042
  C      -6.344497      8.724705     -1.413152
  O      -7.131309      7.858222     -1.789290
  C      -5.721656      8.653179     -0.057934
  C      -4.660156      9.486846      0.334283
  C      -4.081537      9.340721      1.591529
  C      -4.555326      8.349916      2.448867
  F      -3.972027      8.250274      3.662282
  C      -5.617862      7.502074      2.103028
  C      -6.154418      6.381194      2.955096
  O      -7.372846      6.164385      2.975162
  N      -5.170412      5.655087      3.591069
  C      -5.499751      4.413226      3.899942
  C      -6.197327      7.694981      0.846782
  C     -11.760683     -3.161356      3.719154
  C     -11.054907     -2.586434      4.927181
  O     -11.048717     -3.187549      5.998031
  C     -10.358641     -1.270390      4.783957
  C     -10.313407     -0.570535      3.565450
  C      -9.647448      0.647171      3.472391
  C      -9.010320      1.145849      4.600918
  F      -8.386362      2.350365      4.486871
  C      -9.020764      0.483242      5.836223
  C      -8.353109      1.004605      7.069369
  O      -8.862812      0.864833      8.187342
  N      -7.131071      1.595968      6.858986
  C      -6.441034      2.198405      7.873777
  C      -9.723841     -0.721753      5.905072
  H      -3.597538      6.466731      0.377093
  H      -1.885030      5.946700      0.261794
  H      -3.071563      5.502133     -1.010087
  H      -5.415187      5.274667     -0.671021
  H      -7.675314      4.247022     -0.736282
  H      -5.053739     -1.176243      3.384066
  H      -4.125924      2.238822      2.096502
  H      -6.163068     10.844630     -1.819753
  H      -4.903915      9.848903     -2.565553
  H      -6.562265      9.817254     -3.238835
  H      -4.274435     10.251026     -0.340764
  H      -3.262663      9.981063      1.921681
  H      -6.476299      3.994261      3.611049
  H      -7.037787      7.062581      0.558746
  H     -12.232715     -4.109283      3.997996
  H     -11.047021     -3.334192      2.898949
  H     -12.524462     -2.465527      3.340395
  H     -10.799156     -0.972055      2.676417
  H      -9.604962      1.208502      2.539917
  H      -6.824160      2.366938      8.887007
  H      -9.769028     -1.253981      6.856126
