94
Coordinates from ORCA-job orca E -6660.457983914715
  N      -2.853599      0.599259      4.417623
  Mo     -3.589255      2.317473      5.090092
  N      -4.815774      1.477966      6.300806
  C      -4.357548      0.710089      7.439431
  C      -2.878398      0.368032      7.261797
  N      -2.185254      1.504309      6.625727
  C      -0.986100      1.040609      5.922120
  C      -1.434493      0.378464      4.595274
  C      -1.820716      2.499199      7.647248
  C      -1.844642      3.860654      6.962791
  N      -3.059299      3.847717      6.197332
  H      -0.865692      0.819607      3.763343
  H      -1.198911     -0.692034      4.635702
  H      -0.352872      1.904566      5.712836
  H      -0.424781      0.336478      6.548327
  H      -1.838725      4.665709      7.704432
  H      -0.969417      3.998636      6.305250
  H      -2.598461      2.507024      8.414310
  H      -0.853644      2.262370      8.102893
  H      -4.940409     -0.219152      7.550680
  H      -4.506292      1.295668      8.357895
  H      -2.782329     -0.507877      6.620080
  H      -2.414612      0.137291      8.227854
  C       0.212268     -1.725572     -2.051587
  C      -1.278315     -1.547563     -2.032408
  O      -1.922732     -1.538527     -3.072422
  C      -1.958928     -1.378921     -0.730846
  C      -3.341865     -1.191328     -0.768948
  C      -4.113316     -1.024731      0.367722
  O      -5.441038     -0.855998      0.222665
  C      -3.483466     -1.015554      1.642938
  C      -4.277564     -0.799203      2.831570
  O      -5.528020     -0.755723      2.775827
  C      -3.644933     -0.600592      4.212451
  C      -2.094682     -1.223977      1.675699
  C      -1.334137     -1.403342      0.537507
  O       0.002041     -1.606567      0.641939
  C      -9.917098      9.280628      5.868468
  C      -9.777715      8.007886      5.082694
  O     -10.733428      7.613960      4.382575
  C      -8.542461      7.258980      5.158663
  C      -7.504823      7.595305      6.048785
  C      -6.345385      6.862832      6.144056
  O      -5.364578      7.207840      7.019453
  C      -6.162066      5.713927      5.330322
  C      -5.042294      4.828113      5.430859
  O      -4.986529      3.784690      4.721164
  C      -3.863572      5.026980      6.326526
  C      -7.187952      5.391417      4.423405
  C      -8.350620      6.123265      4.326128
  O      -9.283313      5.726886      3.438118
  C     -12.470124      5.902705      6.665711
  C     -11.166845      6.243748      7.349174
  O     -11.088932      7.276398      8.007875
  C     -10.007552      5.340248      7.254799
  C      -8.952083      5.634942      8.128123
  C      -7.789573      4.894379      8.191545
  O      -6.834854      5.278166      9.058633
  C      -7.634752      3.766118      7.342181
  C      -6.388459      3.023367      7.365165
  O      -5.470411      3.319506      8.147206
  C      -6.202689      1.833884      6.422215
  C      -8.692805      3.465425      6.475523
  C      -9.849478      4.221938      6.405412
  O     -10.753218      3.810693      5.480532
  H       0.696419     -0.876479     -1.575808
  H       0.546675     -1.815567     -3.082506
  H       0.487226     -2.617696     -1.494281
  H      -3.829743     -1.185711     -1.731885
  H      -5.825590     -0.830538      1.137576
  H      -4.508913     -0.573336      4.895042
  H      -3.060089     -1.505717      4.430810
  H      -1.599347     -1.263065      2.630644
  H       0.262273     -1.603297      1.574183
  H     -10.051838      9.027189      6.920891
  H      -9.044153      9.916798      5.757857
  H     -10.805637      9.808435      5.528940
  H      -7.635591      8.442161      6.704969
  H      -5.665549      7.946656      7.566669
  H      -3.322806      5.943559      6.033930
  H      -4.184783      5.162999      7.369922
  H      -7.076818      4.524300      3.791899
  H     -10.052408      6.343839      3.551477
  H     -12.405074      6.184590      5.612206
  H     -12.731290      4.852787      6.772460
  H     -13.253606      6.514074      7.111248
  H      -9.061431      6.483746      8.786086
  H      -6.087021      4.633618      8.950150
  H      -6.590427      2.100185      5.436113
  H      -6.811023      1.005188      6.823087
  H      -8.638168      2.621169      5.808610
  H     -11.409274      4.496105      5.306591
  N      -2.501952      3.231702      3.503001
  H      -1.981782      3.669072      2.743731
94
Coordinates from ORCA-job orca E -6660.479305810764
  N      -2.839058      0.550031      4.442095
  Mo     -3.545701      2.296630      5.111872
  N      -4.804158      1.471698      6.336915
  C      -4.340532      0.690813      7.478556
  C      -2.866436      0.332245      7.295793
  N      -2.152871      1.469478      6.655791
  C      -0.954489      0.987723      5.936665
  C      -1.418202      0.319746      4.613381
  C      -1.781355      2.474304      7.682558
  C      -1.797123      3.832312      6.996510
  N      -3.010324      3.832895      6.223557
  H      -0.846853      0.754084      3.773621
  H      -1.194671     -0.757791      4.654216
  H      -0.313034      1.849260      5.723301
  H      -0.394395      0.279487      6.567079
  H      -1.786926      4.641745      7.740539
  H      -0.912491      3.962175      6.340867
  H      -2.563133      2.485170      8.450464
  H      -0.813482      2.225581      8.142694
  H      -4.933581     -0.235292      7.592315
  H      -4.477573      1.277598      8.401371
  H      -2.775736     -0.545319      6.649578
  H      -2.399038      0.094978      8.263088
  C       0.193548     -1.669911     -2.122810
  C      -1.294585     -1.442384     -2.058752
  O      -1.955457     -1.374195     -3.090910
  C      -1.973741     -1.293717     -0.733790
  C      -3.352060     -1.057127     -0.775665
  C      -4.129238     -0.898638      0.366563
  O      -5.448503     -0.678236      0.221617
  C      -3.506816     -0.954070      1.647822
  C      -4.305081     -0.751294      2.846911
  O      -5.550764     -0.658964      2.782436
  C      -3.670231     -0.623907      4.238218
  C      -2.124785     -1.209646      1.687807
  C      -1.356802     -1.379213      0.544423
  O      -0.020862     -1.630370      0.652735
  C     -10.016582      9.186909      5.644770
  C      -9.785712      7.932426      4.844847
  O     -10.692258      7.516606      4.081831
  C      -8.529746      7.212394      4.976521
  C      -7.535931      7.571588      5.913948
  C      -6.364054      6.854746      6.064428
  O      -5.436982      7.195826      7.006365
  C      -6.122102      5.707294      5.253281
  C      -4.996491      4.826583      5.404307
  O      -4.933479      3.761232      4.704817
  C      -3.824442      5.022648      6.321263
  C      -7.104513      5.363442      4.299917
  C      -8.282399      6.073142      4.156164
  O      -9.190061      5.641353      3.256403
  C     -12.475617      5.969140      6.790346
  C     -11.171076      6.293553      7.486911
  O     -11.087677      7.328981      8.151624
  C     -10.012379      5.371003      7.390811
  C      -8.950661      5.641634      8.269881
  C      -7.793273      4.883696      8.312016
  O      -6.809102      5.256808      9.156885
  C      -7.658792      3.758020      7.445707
  C      -6.408858      3.010355      7.451552
  O      -5.495518      3.293505      8.257813
  C      -6.203241      1.841428      6.472311
  C      -8.722993      3.480100      6.571745
  C      -9.869727      4.262626      6.513866
  O     -10.772335      3.901673      5.558052
  H       0.726108     -0.852402     -1.624591
  H       0.497768     -1.731710     -3.171751
  H       0.458268     -2.596712     -1.602050
  H      -3.833717     -1.002689     -1.749609
  H      -5.827302     -0.659732      1.148022
  H      -4.536767     -0.585087      4.918972
  H      -3.110752     -1.554663      4.444825
  H      -1.634553     -1.294613      2.654302
  H       0.226450     -1.661555      1.593032
  H     -10.206062      8.903347      6.691455
  H      -9.155741      9.861836      5.601096
  H     -10.906746      9.693085      5.260376
  H      -7.715063      8.419250      6.573279
  H      -5.784280      7.924967      7.548197
  H      -3.273540      5.937527      6.023423
  H      -4.162576      5.180236      7.359469
  H      -6.951657      4.485954      3.677328
  H      -9.991966      6.228587      3.382627
  H     -12.398644      6.252991      5.729270
  H     -12.751843      4.913035      6.888564
  H     -13.261261      6.590309      7.231949
  H      -9.044720      6.493636      8.939018
  H      -6.072172      4.594959      9.016302
  H      -6.598521      2.122253      5.488866
  H      -6.810239      0.999641      6.854485
  H      -8.672632      2.645145      5.877653
  H     -11.391777      4.628974      5.377377
  N      -2.473607      3.157622      3.557761
  H      -1.961153      3.594667      2.787413
94
Coordinates from ORCA-job orca E -6660.496632638502
  N      -2.819450      0.505531      4.474770
  Mo     -3.482661      2.292588      5.145839
  N      -4.759723      1.485113      6.416323
  C      -4.262656      0.709396      7.561603
  C      -2.795165      0.335454      7.347149
  N      -2.073144      1.465644      6.676417
  C      -0.891199      0.959987      5.922080
  C      -1.396002      0.273687      4.618441
  C      -1.676138      2.485797      7.695800
  C      -1.698683      3.835763      7.004947
  N      -2.923182      3.844459      6.249637
  H      -0.839649      0.695378      3.756975
  H      -1.182154     -0.809526      4.665789
  H      -0.247982      1.817857      5.686560
  H      -0.320575      0.254055      6.551542
  H      -1.671496      4.651436      7.747843
  H      -0.817842      3.956763      6.334600
  H      -2.447819      2.499599      8.477703
  H      -0.700410      2.226091      8.142631
  H      -4.857255     -0.215251      7.699468
  H      -4.374339      1.307400      8.483004
  H      -2.719854     -0.549320      6.704370
  H      -2.303359      0.104533      8.307362
  C       0.066617     -1.655504     -2.178919
  C      -1.411173     -1.362449     -2.071776
  O      -2.088004     -1.229631     -3.091135
  C      -2.077153     -1.224073     -0.720696
  C      -3.445017     -0.922862     -0.743437
  C      -4.204530     -0.764151      0.419633
  O      -5.513245     -0.478538      0.305803
  C      -3.567261     -0.891403      1.691061
  C      -4.349286     -0.692887      2.913106
  O      -5.587048     -0.539125      2.856103
  C      -3.694316     -0.639844      4.302663
  C      -2.197197     -1.210680      1.712816
  C      -1.447955     -1.378685      0.549273
  O      -0.113817     -1.694689      0.621149
  C      -9.956661      9.218607      5.714696
  C      -9.740543      7.955944      4.916719
  O     -10.672513      7.530766      4.175992
  C      -8.478557      7.228738      5.020308
  C      -7.466763      7.590423      5.941968
  C      -6.292450      6.864442      6.076762
  O      -5.341943      7.192151      7.009300
  C      -6.067330      5.709657      5.263535
  C      -4.936109      4.830567      5.418356
  O      -4.881176      3.741193      4.724258
  C      -3.751543      5.034030      6.324141
  C      -7.065847      5.361313      4.320947
  C      -8.248671      6.080722      4.194146
  O      -9.176262      5.660256      3.308893
  C     -12.549369      5.776238      6.519641
  C     -11.290422      6.189614      7.257943
  O     -11.280396      7.263635      7.873002
  C     -10.084111      5.307179      7.257793
  C      -9.063081      5.656952      8.162043
  C      -7.879926      4.935319      8.273664
  O      -6.930383      5.375144      9.130383
  C      -7.683720      3.772295      7.456184
  C      -6.410968      3.055533      7.514611
  O      -5.512886      3.391016      8.333329
  C      -6.166405      1.865693      6.563247
  C      -8.709500      3.418241      6.557653
  C      -9.879675      4.163121      6.430964
  O     -10.745561      3.732031      5.459828
  H       0.655342     -0.879448     -1.662127
  H       0.341320     -1.693949     -3.241719
  H       0.306966     -2.615072     -1.691715
  H      -3.932859     -0.814655     -1.716757
  H      -5.863161     -0.468268      1.253162
  H      -4.550518     -0.581876      4.995820
  H      -3.162256     -1.594943      4.497085
  H      -1.697477     -1.348843      2.677059
  H       0.140929     -1.764789      1.560982
  H     -10.118890      8.948791      6.775675
  H      -9.094806      9.901460      5.648023
  H     -10.860488      9.721563      5.345226
  H      -7.632494      8.444928      6.608011
  H      -5.680733      7.923685      7.560462
  H      -3.205710      5.950122      6.005263
  H      -4.086170      5.214413      7.363113
  H      -6.921992      4.475953      3.696833
  H      -9.967143      6.277593      3.458348
  H     -12.436952      6.008069      5.441067
  H     -12.788523      4.708238      6.654320
  H     -13.383705      6.385959      6.892812
  H      -9.209656      6.540026      8.790348
  H      -6.175280      4.710511      9.032074
  H      -6.570124      2.121489      5.572979
  H      -6.763597      1.019308      6.957289
  H      -8.603901      2.552232      5.897068
  H     -11.378011      4.440903      5.229959
  N      -2.481059      3.071922      3.636569
  H      -2.007400      3.511401      2.840836
94
Coordinates from ORCA-job orca E -6660.509538380297
  N      -2.818929      0.457211      4.470871
  Mo     -3.468048      2.275006      5.136972
  N      -4.785593      1.467223      6.417746
  C      -4.279663      0.689449      7.560663
  C      -2.811855      0.312892      7.345946
  N      -2.077026      1.445303      6.678447
  C      -0.892976      0.933806      5.921963
  C      -1.398125      0.235771      4.622826
  C      -1.691498      2.469092      7.708190
  C      -1.716164      3.822930      7.030688
  N      -2.930725      3.836595      6.263755
  H      -0.839840      0.654467      3.759489
  H      -1.184466     -0.848325      4.676854
  H      -0.250521      1.793000      5.688525
  H      -0.324525      0.231274      6.557737
  H      -1.698840      4.632853      7.781659
  H      -0.825655      3.952953      6.372079
  H      -2.471907      2.468410      8.482045
  H      -0.720240      2.202747      8.162083
  H      -4.874142     -0.235530      7.700219
  H      -4.388721      1.288345      8.483089
  H      -2.729951     -0.569494      6.700309
  H      -2.319828      0.082540      8.306621
  C       0.111087     -1.603533     -2.159856
  C      -1.357526     -1.265848     -2.066672
  O      -2.013171     -1.079157     -3.091239
  C      -2.047460     -1.146579     -0.718429
  C      -3.403032     -0.799976     -0.753850
  C      -4.173070     -0.652927      0.407897
  O      -5.469970     -0.321175      0.293445
  C      -3.552838     -0.843729      1.680186
  C      -4.348473     -0.661922      2.902217
  O      -5.578072     -0.463523      2.827521
  C      -3.711051     -0.671317      4.300848
  C      -2.194573     -1.207967      1.712594
  C      -1.438516     -1.362275      0.550626
  O      -0.110713     -1.723957      0.614005
  C     -10.071823      9.083722      5.480995
  C      -9.787115      7.826088      4.699889
  O     -10.676839      7.372247      3.918615
  C      -8.516197      7.126120      4.854614
  C      -7.544559      7.513838      5.809536
  C      -6.362659      6.808030      5.987983
  O      -5.448924      7.149066      6.955548
  C      -6.089816      5.653105      5.185931
  C      -4.949827      4.796618      5.380411
  O      -4.877845      3.698510      4.685147
  C      -3.782743      5.012559      6.307544
  C      -7.049858      5.277442      4.211607
  C      -8.242245      5.975324      4.043793
  O      -9.143052      5.537694      3.140390
  C     -12.484142      5.968193      6.750035
  C     -11.196517      6.310257      7.474377
  O     -11.139547      7.358256      8.131043
  C     -10.013455      5.391401      7.419333
  C      -8.967940      5.681654      8.315228
  C      -7.805735      4.918681      8.375145
  O      -6.814738      5.292743      9.217625
  C      -7.666167      3.777282      7.517542
  C      -6.411676      3.028714      7.541174
  O      -5.503941      3.329551      8.368197
  C      -6.187618      1.857491      6.566568
  C      -8.715561      3.482019      6.623226
  C      -9.861687      4.271614      6.544019
  O     -10.755675      3.906173      5.567086
  H       0.719286     -0.865988     -1.607486
  H       0.399097     -1.616787     -3.219962
  H       0.316101     -2.585014     -1.697629
  H      -3.870556     -0.644942     -1.731365
  H      -5.819370     -0.326610      1.246584
  H      -4.571620     -0.607415      4.987154
  H      -3.199404     -1.639666      4.491443
  H      -1.710659     -1.393257      2.677753
  H       0.129388     -1.830912      1.554332
  H     -10.272943      8.815152      6.536524
  H      -9.226290      9.791207      5.452259
  H     -10.971746      9.560958      5.069174
  H      -7.747704      8.368887      6.465856
  H      -5.825092      7.873023      7.492941
  H      -3.245513      5.936403      5.992831
  H      -4.142622      5.198790      7.337776
  H      -6.867697      4.389835      3.600135
  H      -9.948269      6.151371      3.282968
  H     -12.390096      6.235890      5.676399
  H     -12.757399      4.903264      6.845518
  H     -13.289955      6.590814      7.163405
  H      -9.076068      6.548597      8.974117
  H      -6.092561      4.593869      9.067186
  H      -6.590514      2.130258      5.580313
  H      -6.791953      1.008390      6.946084
  H      -8.644925      2.637434      5.930842
  H     -11.354765      4.652134      5.368386
  N      -2.512621      2.993225      3.716825
  H      -2.070255      3.447514      2.913840
94
Coordinates from ORCA-job orca E -6660.515996199965
  N      -2.808776      0.448901      4.485372
  Mo     -3.421456      2.306204      5.129473
  N      -4.766704      1.499995      6.423403
  C      -4.249443      0.725007      7.556793
  C      -2.784692      0.344381      7.334287
  N      -2.039461      1.471065      6.669916
  C      -0.866411      0.946889      5.908982
  C      -1.389141      0.229024      4.628351
  C      -1.653302      2.492714      7.702486
  C      -1.685020      3.853432      7.039716
  N      -2.897622      3.871049      6.276298
  H      -0.837386      0.631702      3.754336
  H      -1.178059     -0.853800      4.697744
  H      -0.223728      1.801092      5.662855
  H      -0.297249      0.252155      6.550276
  H      -1.669315      4.653912      7.799461
  H      -0.792167      3.994839      6.386887
  H      -2.433334      2.477429      8.474968
  H      -0.683828      2.218620      8.152317
  H      -4.840330     -0.201436      7.701153
  H      -4.352827      1.322877      8.479791
  H      -2.704213     -0.533963      6.684984
  H      -2.288715      0.111258      8.291054
  C       0.019002     -1.630114     -2.156496
  C      -1.433573     -1.243167     -2.043684
  O      -2.089949     -1.013986     -3.056493
  C      -2.110113     -1.123840     -0.689468
  C      -3.449849     -0.727622     -0.712613
  C      -4.206585     -0.572215      0.455645
  O      -5.490756     -0.192000      0.354232
  C      -3.584302     -0.809460      1.718427
  C      -4.365133     -0.627826      2.950339
  O      -5.587330     -0.378928      2.890071
  C      -3.713664     -0.670099      4.339261
  C      -2.240791     -1.223361      1.737022
  C      -1.501554     -1.384004      0.568872
  O      -0.187778     -1.794677      0.615218
  C     -10.002290      9.107214      5.544056
  C      -9.732773      7.863405      4.740068
  O     -10.637453      7.427849      3.964648
  C      -8.468413      7.155133      4.869843
  C      -7.491549      7.532282      5.821839
  C      -6.317705      6.818666      5.991437
  O      -5.403880      7.141682      6.963758
  C      -6.053455      5.667595      5.182311
  C      -4.920168      4.810490      5.377867
  O      -4.851870      3.709160      4.679513
  C      -3.756975      5.035078      6.303680
  C      -7.016712      5.302999      4.207361
  C      -8.205209      6.006911      4.048818
  O      -9.111984      5.578218      3.149899
  C     -12.515237      5.832474      6.619902
  C     -11.251629      6.205011      7.367024
  O     -11.222104      7.266852      7.998871
  C     -10.053020      5.309158      7.354493
  C      -9.034404      5.635360      8.265744
  C      -7.857360      4.899905      8.360212
  O      -6.893547      5.311962      9.213077
  C      -7.677768      3.751269      7.519357
  C      -6.412698      3.025556      7.555940
  O      -5.515919      3.329312      8.392311
  C      -6.164870      1.872663      6.574311
  C      -8.702741      3.423232      6.609333
  C      -9.861741      4.184510      6.498830
  O     -10.725093      3.790472      5.506724
  H       0.657284     -0.929043     -1.595677
  H       0.295527     -1.632389     -3.218045
  H       0.194235     -2.623797     -1.714576
  H      -3.913802     -0.538437     -1.683227
  H      -5.832301     -0.192944      1.311515
  H      -4.562059     -0.593730      5.037998
  H      -3.214609     -1.644849      4.522191
  H      -1.758554     -1.443098      2.692600
  H       0.050177     -1.924578      1.552045
  H     -10.189702      8.831047      6.597107
  H      -9.154939      9.808972      5.517378
  H     -10.902412      9.595575      5.150188
  H      -7.687402      8.380312      6.485167
  H      -5.780944      7.856449      7.510145
  H      -3.229050      5.962315      5.985555
  H      -4.124028      5.230864      7.329001
  H      -6.840974      4.419496      3.592734
  H      -9.916048      6.196989      3.304443
  H     -12.400834      6.076920      5.544693
  H     -12.776205      4.767855      6.726423
  H     -13.337697      6.451893      6.999831
  H      -9.175319      6.508864      8.905579
  H      -6.153631      4.620403      9.092385
  H      -6.571083      2.145719      5.590583
  H      -6.759968      1.010570      6.940144
  H      -8.596177      2.578278      5.926472
  H     -11.323440      4.525730      5.278467
  N      -2.507036      2.969583      3.754071
  H      -2.106132      3.434018      2.937218
94
Coordinates from ORCA-job orca E -6660.520671199985
  N      -2.792715      0.441903      4.505347
  Mo     -3.380497      2.327193      5.118859
  N      -4.753024      1.513158      6.399317
  C      -4.240201      0.735386      7.525760
  C      -2.774820      0.356340      7.312802
  N      -2.017246      1.483888      6.668088
  C      -0.846142      0.956957      5.913809
  C      -1.372621      0.222659      4.645012
  C      -1.642955      2.498510      7.709415
  C      -1.688540      3.871198      7.066987
  N      -2.895886      3.884759      6.298182
  H      -0.822701      0.613600      3.765705
  H      -1.159946     -0.858067      4.726636
  H      -0.205329      1.809322      5.659152
  H      -0.275978      0.271982      6.563350
  H      -1.687305      4.656718      7.841376
  H      -0.790618      4.037406      6.428099
  H      -2.425462      2.460826      8.477445
  H      -0.674668      2.224599      8.159379
  H      -4.828026     -0.194268      7.665459
  H      -4.349203      1.327228      8.451537
  H      -2.687549     -0.514522      6.656630
  H      -2.287191      0.114225      8.271050
  C      -0.042487     -1.622691     -2.150319
  C      -1.484979     -1.208693     -2.025172
  O      -2.141208     -0.950497     -3.029546
  C      -2.147721     -1.098269     -0.667908
  C      -3.477963     -0.673319     -0.673741
  C      -4.220539     -0.519975      0.501212
  O      -5.497880     -0.112672      0.416194
  C      -3.594196     -0.790791      1.753379
  C      -4.362478     -0.617711      2.991225
  O      -5.578544     -0.332005      2.944997
  C      -3.696735     -0.678203      4.370211
  C      -2.259895     -1.233477      1.754560
  C      -1.535452     -1.391108      0.579665
  O      -0.232333     -1.828671      0.610660
  C     -10.034052      9.048386      5.506586
  C      -9.741994      7.807694      4.707784
  O     -10.635373      7.356964      3.930552
  C      -8.472960      7.118508      4.845486
  C      -7.510181      7.500305      5.808834
  C      -6.335810      6.795613      5.989870
  O      -5.437633      7.129253      6.970737
  C      -6.054890      5.646635      5.183185
  C      -4.919697      4.798126      5.384910
  O      -4.838196      3.704630      4.677853
  C      -3.766325      5.034736      6.317839
  C      -7.004912      5.280355      4.196391
  C      -8.192220      5.977898      4.023858
  O      -9.079333      5.560618      3.101070
  C     -12.475651      5.873961      6.603425
  C     -11.221523      6.212721      7.379216
  O     -11.196294      7.248425      8.050314
  C     -10.030310      5.312026      7.353534
  C      -9.018661      5.608828      8.281364
  C      -7.849225      4.863173      8.370217
  O      -6.893291      5.237681      9.247109
  C      -7.668941      3.738165      7.504781
  C      -6.409225      3.008135      7.544250
  O      -5.529154      3.295321      8.398694
  C      -6.146421      1.878108      6.542918
  C      -8.684879      3.440433      6.576132
  C      -9.837876      4.209398      6.474259
  O     -10.700659      3.836799      5.475779
  H       0.610487     -0.945829     -1.580584
  H       0.230110     -1.613434     -3.211529
  H       0.113954     -2.624395     -1.724554
  H      -3.944239     -0.458277     -1.635826
  H      -5.831337     -0.113982      1.374180
  H      -4.534067     -0.602884      5.081466
  H      -3.195298     -1.652482      4.538993
  H      -1.775503     -1.476724      2.701109
  H       0.009836     -1.976265      1.542845
  H     -10.219576      8.776460      6.559485
  H      -9.198615      9.761628      5.481100
  H     -10.938391      9.521853      5.107749
  H      -7.719057      8.343987      6.470143
  H      -5.831810      7.833431      7.516989
  H      -3.252552      5.972165      6.007616
  H      -4.144904      5.227739      7.339290
  H      -6.815397      4.403513      3.579375
  H      -9.875278      6.193321      3.226379
  H     -12.346169      6.155776      5.541138
  H     -12.741062      4.808795      6.664516
  H     -13.299490      6.482852      6.993868
  H      -9.161174      6.465137      8.940795
  H      -6.163843      4.538695      9.124820
  H      -6.543803      2.168032      5.561050
  H      -6.747415      1.007717      6.881102
  H      -8.575670      2.614508      5.874308
  H     -11.293285      4.576927      5.256112
  N      -2.458930      2.974770      3.737734
  H      -2.082042      3.446607      2.913435
94
Coordinates from ORCA-job orca E -6660.523703377338
  N      -2.800605      0.434079      4.518979
  Mo     -3.343852      2.349386      5.104624
  N      -4.736614      1.537293      6.382863
  C      -4.222227      0.768071      7.508229
  C      -2.759942      0.380474      7.301060
  N      -1.990266      1.496401      6.655547
  C      -0.833518      0.953382      5.898860
  C      -1.380050      0.204368      4.646605
  C      -1.608309      2.506306      7.694252
  C      -1.667177      3.886304      7.064506
  N      -2.879276      3.897704      6.304819
  H      -0.836567      0.578468      3.757278
  H      -1.171592     -0.875452      4.739661
  H      -0.190487      1.797145      5.623966
  H      -0.259875      0.276538      6.553378
  H      -1.666031      4.660200      7.849987
  H      -0.772274      4.068836      6.428203
  H      -2.383127      2.457109      8.468608
  H      -0.636736      2.231930      8.133996
  H      -4.808427     -0.161535      7.660031
  H      -4.328916      1.364873      8.431131
  H      -2.677506     -0.492681      6.650847
  H      -2.275620      0.138598      8.260875
  C      -0.089885     -1.619280     -2.114901
  C      -1.525657     -1.184497     -1.994284
  O      -2.172824     -0.904927     -2.998332
  C      -2.184867     -1.080985     -0.640771
  C      -3.507941     -0.634079     -0.637268
  C      -4.244473     -0.483147      0.539293
  O      -5.515813     -0.054869      0.461082
  C      -3.621435     -0.778756      1.786239
  C      -4.381326     -0.608522      3.026092
  O      -5.593213     -0.298895      2.992779
  C      -3.703183     -0.687583      4.395636
  C      -2.294531     -1.244066      1.777897
  C      -1.576006     -1.399315      0.600845
  O      -0.282506     -1.857302      0.625844
  C      -9.974130      9.081196      5.556776
  C      -9.697126      7.852133      4.735217
  O     -10.585250      7.445689      3.930628
  C      -8.442557      7.141344      4.871766
  C      -7.473002      7.513777      5.831229
  C      -6.303330      6.803958      6.006278
  O      -5.395203      7.147298      6.972492
  C      -6.033392      5.651103      5.201997
  C      -4.902564      4.797896      5.396790
  O      -4.823315      3.709525      4.685306
  C      -3.749530      5.041028      6.324954
  C      -6.991184      5.293441      4.219894
  C      -8.173118      5.997721      4.050780
  O      -9.066138      5.580348      3.134090
  C     -12.517041      5.772316      6.545396
  C     -11.266599      6.139659      7.312298
  O     -11.253831      7.186577      7.963838
  C     -10.063701      5.258163      7.297560
  C      -9.059438      5.580926      8.224710
  C      -7.879078      4.855990      8.328588
  O      -6.940612      5.250478      9.213725
  C      -7.673769      3.729591      7.472881
  C      -6.404046      3.016759      7.522643
  O      -5.536283      3.310204      8.382526
  C      -6.124832      1.892344      6.521717
  C      -8.681305      3.407332      6.544900
  C      -9.849209      4.149945      6.433810
  O     -10.704679      3.742904      5.445341
  H       0.567831     -0.960176     -1.532764
  H       0.191138     -1.602844     -3.172628
  H       0.047271     -2.626237     -1.698648
  H      -3.972141     -0.398818     -1.593958
  H      -5.849403     -0.059689      1.416051
  H      -4.527388     -0.617708      5.121646
  H      -3.194486     -1.658939      4.545661
  H      -1.812610     -1.503981      2.719706
  H      -0.039326     -2.019339      1.554511
  H     -10.179731      8.795921      6.601007
  H      -9.123400      9.774401      5.557785
  H     -10.860136      9.583602      5.155275
  H      -7.669655      8.362684      6.486781
  H      -5.785359      7.849590      7.522741
  H      -3.246445      5.983819      6.014461
  H      -4.127592      5.237088      7.346279
  H      -6.811383      4.415729      3.603395
  H      -9.868283      6.196774      3.272593
  H     -12.391812      6.035224      5.479289
  H     -12.769321      4.706860      6.625044
  H     -13.346318      6.378701      6.925311
  H      -9.220257      6.439177      8.875169
  H      -6.196429      4.569151      9.105142
  H      -6.520597      2.183381      5.540084
  H      -6.726616      1.017548      6.850081
  H      -8.555274      2.578497      5.852090
  H     -11.310195      4.464904      5.206977
  N      -2.419304      2.972573      3.693599
  H      -2.077102      3.446339      2.855609
94
Coordinates from ORCA-job orca E -6660.525817109520
  N      -2.798651      0.424688      4.542522
  Mo     -3.297414      2.365846      5.107807
  N      -4.715775      1.550626      6.376566
  C      -4.202329      0.793570      7.509590
  C      -2.741867      0.396770      7.316400
  N      -1.957809      1.501139      6.665001
  C      -0.813310      0.939852      5.903692
  C      -1.377661      0.182210      4.662619
  C      -1.562269      2.509753      7.700040
  C      -1.636076      3.894479      7.079789
  N      -2.855413      3.902736      6.330434
  H      -0.837161      0.543728      3.765917
  H      -1.175249     -0.898471      4.763142
  H      -0.167170      1.775425      5.609641
  H      -0.235545      0.268173      6.561350
  H      -1.633508      4.659525      7.875148
  H      -0.746014      4.091269      6.441562
  H      -2.324464      2.453403      8.487059
  H      -0.583271      2.237664      8.125255
  H      -4.788421     -0.134687      7.677195
  H      -4.309657      1.400839      8.426861
  H      -2.662623     -0.484008      6.676927
  H      -2.265090      0.159589      8.281990
  C      -0.152763     -1.614634     -2.129166
  C      -1.574771     -1.139263     -1.986978
  O      -2.218359     -0.815322     -2.981248
  C      -2.223124     -1.047548     -0.627874
  C      -3.531667     -0.556877     -0.607641
  C      -4.259375     -0.407800      0.574658
  O      -5.516064      0.065045      0.510545
  C      -3.643903     -0.750054      1.813504
  C      -4.393140     -0.579919      3.059876
  O      -5.595650     -0.234037      3.040310
  C      -3.704194     -0.695102      4.420823
  C      -2.333327     -1.260483      1.789372
  C      -1.622268     -1.414483      0.606254
  O      -0.345320     -1.916918      0.621378
  C      -9.991972      9.045528      5.540028
  C      -9.699741      7.809239      4.732924
  O     -10.590680      7.371608      3.948179
  C      -8.434163      7.117272      4.872942
  C      -7.467025      7.504034      5.830444
  C      -6.291565      6.803486      6.013821
  O      -5.384391      7.170253      6.973008
  C      -6.013754      5.642760      5.221775
  C      -4.878982      4.793972      5.419936
  O      -4.792324      3.709944      4.702284
  C      -3.729244      5.042626      6.350596
  C      -6.968432      5.274339      4.239597
  C      -8.152455      5.972223      4.059342
  O      -9.034379      5.552823      3.131996
  C     -12.521944      5.755268      6.490096
  C     -11.282287      6.120790      7.275882
  O     -11.284117      7.160374      7.940283
  C     -10.074824      5.243878      7.265931
  C      -9.078123      5.567023      8.202108
  C      -7.894852      4.847220      8.312259
  O      -6.968317      5.240141      9.211410
  C      -7.675256      3.726865      7.451019
  C      -6.399851      3.019095      7.508990
  O      -5.542453      3.313555      8.378393
  C      -6.104265      1.899561      6.504664
  C      -8.674784      3.403795      6.514538
  C      -9.848143      4.139265      6.399658
  O     -10.698878      3.725574      5.409577
  H       0.528904     -0.990567     -1.534551
  H       0.122746     -1.580011     -3.188650
  H      -0.043499     -2.636160     -1.738849
  H      -3.991184     -0.283572     -1.557621
  H      -5.847256      0.051033      1.465741
  H      -4.516317     -0.637605      5.161392
  H      -3.190085     -1.666922      4.543943
  H      -1.857499     -1.555831      2.725205
  H      -0.105814     -2.106644      1.546376
  H     -10.177356      8.774193      6.592363
  H      -9.155312      9.756975      5.518696
  H     -10.893355      9.523964      5.141952
  H      -7.670339      8.358372      6.478384
  H      -5.783464      7.869997      7.521232
  H      -3.235192      5.991449      6.041589
  H      -4.109903      5.239482      7.371616
  H      -6.780848      4.394167      3.626933
  H      -9.827885      6.182941      3.241503
  H     -12.383484      6.028791      5.427519
  H     -12.770745      4.687066      6.555543
  H     -13.358788      6.355181      6.865103
  H      -9.248858      6.421722      8.856236
  H      -6.218076      4.567328      9.106453
  H      -6.494034      2.194913      5.521172
  H      -6.709963      1.022079      6.821520
  H      -8.539224      2.578022      5.818130
  H     -11.307053      4.444179      5.163398
  N      -2.374788      2.958044      3.690063
  H      -2.064693      3.433632      2.840473
94
Coordinates from ORCA-job orca E -6660.527164429104
  N      -2.785338      0.419493      4.585993
  Mo     -3.245202      2.380754      5.125891
  N      -4.682459      1.561785      6.384560
  C      -4.170514      0.823106      7.530434
  C      -2.710495      0.419035      7.351401
  N      -1.915775      1.511440      6.689992
  C      -0.782640      0.931780      5.922952
  C      -1.364335      0.165096      4.694636
  C      -1.499977      2.524055      7.714408
  C      -1.592394      3.909342      7.095245
  N      -2.822235      3.909257      6.360849
  H      -0.829201      0.513983      3.789359
  H      -1.168197     -0.915933      4.804120
  H      -0.136035      1.759754      5.607899
  H      -0.198720      0.266181      6.581528
  H      -1.585375      4.671923      7.893574
  H      -0.712021      4.114992      6.446856
  H      -2.241104      2.466382      8.521702
  H      -0.509354      2.259585      8.117332
  H      -4.756977     -0.101747      7.717171
  H      -4.279106      1.445714      8.437892
  H      -2.632647     -0.471834      6.724181
  H      -2.242063      0.190543      8.323065
  C      -0.273564     -1.590540     -2.153591
  C      -1.678888     -1.075511     -1.979949
  O      -2.325461     -0.708084     -2.957862
  C      -2.304761     -0.997889     -0.609974
  C      -3.596836     -0.465635     -0.556009
  C      -4.300993     -0.322710      0.641445
  O      -5.542467      0.193397      0.611444
  C      -3.679073     -0.714754      1.861924
  C      -4.406007     -0.547351      3.122590
  O      -5.594594     -0.157716      3.124709
  C      -3.696038     -0.697498      4.468957
  C      -2.386465     -1.266653      1.804118
  C      -1.697985     -1.414624      0.605706
  O      -0.437704     -1.958329      0.588034
  C      -9.971711      9.033458      5.532734
  C      -9.665185      7.803009      4.721076
  O     -10.539663      7.372133      3.914641
  C      -8.396643      7.115829      4.870342
  C      -7.434154      7.505653      5.831554
  C      -6.256316      6.808246      6.020390
  O      -5.349563      7.180430      6.978960
  C      -5.973491      5.646935      5.232199
  C      -4.838314      4.799565      5.437891
  O      -4.744179      3.715898      4.720325
  C      -3.695054      5.051272      6.376060
  C      -6.922390      5.276501      4.244846
  C      -8.106912      5.972317      4.057986
  O      -8.985046      5.548913      3.128139
  C     -12.537854      5.685797      6.377609
  C     -11.319046      6.058391      7.192544
  O     -11.341726      7.097664      7.857415
  C     -10.105068      5.189295      7.204614
  C      -9.123526      5.523621      8.153240
  C      -7.935929      4.813890      8.280592
  O      -7.026403      5.211586      9.196179
  C      -7.692447      3.697156      7.421744
  C      -6.404180      3.011742      7.494503
  O      -5.562320      3.329087      8.371076
  C      -6.076360      1.894909      6.493966
  C      -8.677129      3.360169      6.475094
  C      -9.858528      4.082168      6.345971
  O     -10.698294      3.652071      5.352926
  H       0.434743     -1.002479     -1.552318
  H      -0.010017     -1.537389     -3.215569
  H      -0.191034     -2.625190     -1.790563
  H      -4.061791     -0.152804     -1.491529
  H      -5.858488      0.164731      1.571391
  H      -4.491167     -0.655805      5.229171
  H      -3.176030     -1.669131      4.559972
  H      -1.905580     -1.598827      2.725518
  H      -0.188771     -2.177434      1.504052
  H     -10.167207      8.754720      6.581320
  H      -9.137667      9.749179      5.524429
  H     -10.870800      9.510658      5.127333
  H      -7.641390      8.362039      6.476518
  H      -5.753560      7.874480      7.531009
  H      -3.201628      6.000006      6.065118
  H      -4.079784      5.253360      7.394859
  H      -6.730871      4.395145      3.634399
  H      -9.782095      6.172877      3.237181
  H     -12.373066      5.958933      5.318259
  H     -12.782965      4.615971      6.438508
  H     -13.386679      6.282305      6.731162
  H      -9.310496      6.378302      8.803658
  H      -6.272173      4.543287      9.104972
  H      -6.457479      2.186074      5.505352
  H      -6.677577      1.011330      6.802564
  H      -8.523828      2.534843      5.780955
  H     -11.309878      4.363760      5.094199
  N      -2.321076      2.941814      3.702968
  H      -2.032458      3.412205      2.842786
94
Coordinates from ORCA-job orca E -6660.528108335768
  N      -2.785102      0.411568      4.626586
  Mo     -3.205832      2.387162      5.143129
  N      -4.655946      1.568270      6.392565
  C      -4.146392      0.850462      7.552786
  C      -2.687632      0.434761      7.384204
  N      -1.882696      1.512455      6.710336
  C      -0.763227      0.912837      5.934727
  C      -1.365257      0.141062      4.718947
  C      -1.439933      2.529408      7.719695
  C      -1.552938      3.914702      7.100006
  N      -2.796139      3.906065      6.385178
  H      -0.837476      0.478247      3.804866
  H      -1.178617     -0.940874      4.834646
  H      -0.116166      1.732728      5.599634
  H      -0.173587      0.250582      6.591055
  H      -1.537683      4.676974      7.898622
  H      -0.686392      4.126168      6.435573
  H      -2.152596      2.472458      8.552597
  H      -0.435341      2.273955      8.092392
  H      -4.737187     -0.066765      7.762417
  H      -4.250841      1.492367      8.447856
  H      -2.614340     -0.466283      6.769684
  H      -2.226925      0.215057      8.361139
  C      -0.371140     -1.555530     -2.154326
  C      -1.764438     -1.014330     -1.961551
  O      -2.410583     -0.618046     -2.928735
  C      -2.376929     -0.944936     -0.585692
  C      -3.656108     -0.383978     -0.510401
  C      -4.345950     -0.243605      0.695765
  O      -5.573502      0.305952      0.684787
  C      -3.723086     -0.671460      1.904886
  C      -4.431613     -0.507157      3.178213
  O      -5.610951     -0.092251      3.203900
  C      -3.703586     -0.699273      4.508307
  C      -2.443478     -1.249763      1.824803
  C      -1.768803     -1.393611      0.617568
  O      -0.520741     -1.964196      0.579056
  C      -9.957758      9.005184      5.526235
  C      -9.636048      7.789374      4.698848
  O     -10.506293      7.354247      3.890753
  C      -8.361850      7.109751      4.851991
  C      -7.405302      7.506109      5.816290
  C      -6.224583      6.814349      6.012978
  O      -5.319139      7.195669      6.969920
  C      -5.934791      5.651294      5.231638
  C      -4.799587      4.805595      5.447770
  O      -4.698489      3.722269      4.732054
  C      -3.663428      5.054889      6.396513
  C      -6.875419      5.274818      4.239222
  C      -8.061060      5.966365      4.042378
  O      -8.929021      5.535103      3.106475
  C     -12.546573      5.625998      6.286977
  C     -11.347826      5.998820      7.131339
  O     -11.390764      7.031809      7.804290
  C     -10.127275      5.137632      7.160489
  C      -9.162528      5.481345      8.122315
  C      -7.967650      4.786708      8.263191
  O      -7.074304      5.201463      9.187594
  C      -7.699284      3.673622      7.405194
  C      -6.402385      3.002212      7.488553
  O      -5.578976      3.312834      8.384508
  C      -6.052814      1.893269      6.485251
  C      -8.667068      3.327252      6.445465
  C      -9.856167      4.034863      6.302484
  O     -10.678521      3.594279      5.299284
  H       0.353330     -0.992241     -1.548376
  H      -0.113496     -1.489777     -3.217025
  H      -0.308420     -2.598056     -1.810062
  H      -4.121965     -0.044240     -1.436062
  H      -5.881066      0.271302      1.648045
  H      -4.481445     -0.680587      5.287543
  H      -3.178275     -1.670077      4.559221
  H      -1.959662     -1.604831      2.736641
  H      -0.267117     -2.201346      1.489133
  H     -10.146424      8.708649      6.571104
  H      -9.133887      9.732711      5.523894
  H     -10.864814      9.474368      5.129246
  H      -7.618377      8.364628      6.456877
  H      -5.728226      7.886672      7.521982
  H      -3.163672      5.999624      6.084250
  H      -4.051450      5.261335      7.412749
  H      -6.677763      4.391752      3.633236
  H      -9.727663      6.159643      3.201943
  H     -12.353370      5.900999      5.232805
  H     -12.792880      4.556105      6.342346
  H     -13.404368      6.221568      6.619858
  H      -9.366261      6.334734      8.769404
  H      -6.300539      4.555908      9.093720
  H      -6.422306      2.189182      5.493358
  H      -6.654715      1.006305      6.781892
  H      -8.494383      2.505808      5.751026
  H     -11.291973      4.300389      5.030936
  N      -2.276083      2.923026      3.709872
  H      -1.999916      3.383592      2.840094
94
Coordinates from ORCA-job orca E -6660.528791458652
  N      -2.775769      0.396692      4.687498
  Mo     -3.163945      2.381658      5.185885
  N      -4.614608      1.564048      6.436411
  C      -4.098286      0.874709      7.611152
  C      -2.641573      0.447043      7.442193
  N      -1.832558      1.508098      6.747355
  C      -0.730549      0.889139      5.957581
  C      -1.357361      0.111787      4.757831
  C      -1.357600      2.532479      7.734940
  C      -1.500451      3.916289      7.114349
  N      -2.761939      3.894079      6.429518
  H      -0.841172      0.437743      3.832977
  H      -1.179920     -0.971166      4.879145
  H      -0.085702      1.702265      5.602054
  H      -0.132924      0.229704      6.609108
  H      -1.473166      4.680797      7.910515
  H      -0.654224      4.133281      6.425932
  H      -2.032611      2.474708      8.598737
  H      -0.336031      2.288813      8.066884
  H      -4.692124     -0.033116      7.850956
  H      -4.191239      1.540191      8.490304
  H      -2.575644     -0.464484      6.842036
  H      -2.180999      0.239867      8.421759
  C      -0.536209     -1.466339     -2.188719
  C      -1.914911     -0.906839     -1.947936
  O      -2.578100     -0.479207     -2.889811
  C      -2.494172     -0.856459     -0.556096
  C      -3.760807     -0.274089     -0.440895
  C      -4.421755     -0.146546      0.782791
  O      -5.638384      0.426757      0.810403
  C      -3.781884     -0.613485      1.968553
  C      -4.460278     -0.462994      3.261552
  O      -5.627846     -0.020102      3.322159
  C      -3.705232     -0.705193      4.566752
  C      -2.514991     -1.211635      1.848513
  C      -1.868617     -1.341159      0.624250
  O      -0.631944     -1.933286      0.547815
  C      -9.925924      8.992529      5.476925
  C      -9.589461      7.774756      4.658759
  O     -10.440537      7.340229      3.830616
  C      -8.317503      7.095659      4.837209
  C      -7.371186      7.501960      5.807264
  C      -6.191482      6.813095      6.021034
  O      -5.288605      7.209569      6.974878
  C      -5.895066      5.642032      5.254247
  C      -4.758907      4.800288      5.483396
  O      -4.649271      3.717556      4.768385
  C      -3.626472      5.047969      6.439562
  C      -6.826042      5.253794      4.257572
  C      -8.009410      5.944102      4.042404
  O      -8.868742      5.502514      3.103227
  C     -12.536898      5.545051      6.119563
  C     -11.366839      5.927318      6.999330
  O     -11.434543      6.963072      7.664870
  C     -10.140214      5.074216      7.066737
  C      -9.198308      5.441858      8.041682
  C      -8.000973      4.759516      8.217906
  O      -7.134748      5.190645      9.161065
  C      -7.704495      3.638260      7.380398
  C      -6.398752      2.987649      7.492706
  O      -5.585105      3.342847      8.380378
  C      -6.016734      1.870795      6.509774
  C      -8.649292      3.266992      6.407729
  C      -9.842852      3.960053      6.231552
  O     -10.643868      3.492162      5.223184
  H       0.212936     -0.929820     -1.588565
  H      -0.304373     -1.379141     -3.256031
  H      -0.483418     -2.517997     -1.871733
  H      -4.240327      0.093711     -1.348911
  H      -5.925237      0.375891      1.780040
  H      -4.460607     -0.713577      5.368225
  H      -3.178768     -1.676151      4.569339
  H      -2.016433     -1.593065      2.742126
  H      -0.364595     -2.191948      1.448253
  H     -10.129035      8.696502      6.519238
  H      -9.104006      9.722340      5.483488
  H     -10.828861      9.457834      5.065899
  H      -7.588289      8.369469      6.434601
  H      -5.701341      7.906413      7.517174
  H      -3.120139      5.987966      6.124387
  H      -4.014208      5.256975      7.454693
  H      -6.623263      4.364144      3.662777
  H      -9.667423      6.130561      3.183486
  H     -12.302390      5.802690      5.069245
  H     -12.790028      4.477120      6.185199
  H     -13.403900      6.148793      6.411607
  H      -9.422606      6.302632      8.672114
  H      -6.355918      4.546332      9.096907
  H      -6.377843      2.147793      5.509349
  H      -6.609423      0.979440      6.812185
  H      -8.454030      2.437572      5.728749
  H     -11.259502      4.188217      4.934061
  N      -2.238428      2.898155      3.744903
  H      -1.972027      3.346068      2.865263
94
Coordinates from ORCA-job orca E -6660.529282907374
  N      -2.747540      0.391537      4.752376
  Mo     -3.118089      2.380791      5.235217
  N      -4.570973      1.568358      6.481192
  C      -4.053836      0.910916      7.672838
  C      -2.599151      0.470002      7.508311
  N      -1.782898      1.513502      6.796993
  C      -0.692017      0.876619      6.003465
  C      -1.331961      0.093620      4.814955
  C      -1.285579      2.546532      7.764284
  C      -1.453109      3.927505      7.140893
  N      -2.727180      3.890615      6.478865
  H      -0.818332      0.407425      3.884311
  H      -1.164933     -0.990118      4.944770
  H      -0.045904      1.683453      5.636476
  H      -0.094105      0.218760      6.656084
  H      -1.419147      4.696194      7.932535
  H      -0.622578      4.147012      6.434387
  H      -1.929871      2.488714      8.650921
  H      -0.251554      2.313834      8.063206
  H      -4.652409      0.014192      7.939966
  H      -4.137958      1.601393      8.533610
  H      -2.538981     -0.450486      6.921562
  H      -2.142182      0.274800      8.492007
  C      -0.737157     -1.407223     -2.241445
  C      -2.094755     -0.822692     -1.947907
  O      -2.779702     -0.368632     -2.861122
  C      -2.627561     -0.781880     -0.536879
  C      -3.877624     -0.176621     -0.371649
  C      -4.495334     -0.056604      0.874995
  O      -5.698941      0.539986      0.954233
  C      -3.827879     -0.557117      2.030139
  C      -4.469576     -0.417373      3.343230
  O      -5.624812      0.051162      3.437504
  C      -3.688170     -0.700593      4.623514
  C      -2.577531     -1.177184      1.860506
  C      -1.974027     -1.298223      0.614004
  O      -0.752713     -1.913831      0.487027
  C      -9.887110      8.981207      5.472727
  C      -9.535446      7.772227      4.648295
  O     -10.370961      7.344857      3.801015
  C      -8.264922      7.094259      4.838611
  C      -7.324263      7.503268      5.812926
  C      -6.145597      6.815226      6.032189
  O      -5.241189      7.216454      6.982821
  C      -5.847339      5.641067      5.271239
  C      -4.711036      4.802870      5.510399
  O      -4.591210      3.719815      4.797364
  C      -3.587523      5.049190      6.478737
  C      -6.772996      5.248692      4.271386
  C      -7.953436      5.941653      4.047206
  O      -8.808393      5.500676      3.104032
  C     -12.529065      5.438016      5.922724
  C     -11.396172      5.833580      6.844582
  O     -11.500171      6.866189      7.509222
  C     -10.159907      4.996538      6.952383
  C      -9.248331      5.387395      7.946472
  C      -8.045815      4.724199      8.158754
  O      -7.207671      5.176507      9.117083
  C      -7.712536      3.602093      7.338639
  C      -6.398326      2.976963      7.486077
  O      -5.620535      3.342929      8.400320
  C      -5.977144      1.856489      6.525116
  C      -8.627458      3.206118      6.347496
  C      -9.827469      3.877860      6.137052
  O     -10.601860      3.382455      5.121090
  H       0.042195     -0.897109     -1.657269
  H      -0.537873     -1.307199     -3.314146
  H      -0.698059     -2.464974     -1.943629
  H      -4.379098      0.214765     -1.257528
  H      -5.952817      0.478228      1.932132
  H      -4.423716     -0.731787      5.442852
  H      -3.165420     -1.672475      4.585090
  H      -2.057828     -1.583756      2.730251
  H      -0.462888     -2.192048      1.374644
  H     -10.098656      8.673198      6.509723
  H      -9.070139      9.715938      5.493279
  H     -10.789319      9.444256      5.057716
  H      -7.542338      8.373840      6.435391
  H      -5.652248      7.918488      7.519681
  H      -3.070693      5.982994      6.163356
  H      -3.982129      5.261300      7.490083
  H      -6.568835      4.356809      3.680786
  H      -9.601869      6.138049      3.173773
  H     -12.250346      5.681317      4.879972
  H     -12.784318      4.370937      5.994453
  H     -13.408048      6.044125      6.170163
  H      -9.499495      6.251468      8.561945
  H      -6.411594      4.551810      9.065722
  H      -6.318954      2.117835      5.514109
  H      -6.563844      0.959676      6.824250
  H      -8.403533      2.372359      5.683241
  H     -11.227554      4.063310      4.817816
  N      -2.186790      2.887099      3.795577
  H      -1.915082      3.319861      2.910109
94
Coordinates from ORCA-job orca E -6660.529686395810
  N      -2.720751      0.386188      4.801223
  Mo     -3.086615      2.375960      5.274283
  N      -4.536721      1.568125      6.518026
  C      -4.013644      0.942331      7.722336
  C      -2.562433      0.488441      7.555358
  N      -1.740896      1.518109      6.831806
  C      -0.658512      0.868763      6.035602
  C      -1.307543      0.079581      4.857352
  C      -1.228062      2.559255      7.782105
  C      -1.425041      3.938267      7.160706
  N      -2.710490      3.883511      6.521778
  H      -0.795608      0.382472      3.921853
  H      -1.148166     -1.004363      4.995395
  H      -0.012005      1.671568      5.661130
  H      -0.060732      0.212509      6.690013
  H      -1.387640      4.708945      7.950095
  H      -0.610181      4.165039      6.438271
  H      -1.843286      2.496189      8.688387
  H      -0.182763      2.339360      8.048895
  H      -4.615222      0.056903      8.017539
  H      -4.084749      1.656407      8.565076
  H      -2.510711     -0.437183      6.975945
  H      -2.105752      0.299795      8.540541
  C      -0.899501     -1.346449     -2.270952
  C      -2.249126     -0.763043     -1.942550
  O      -2.957772     -0.307557     -2.836525
  C      -2.743448     -0.724578     -0.517331
  C      -3.988945     -0.121955     -0.316066
  C      -4.572863     -0.008503      0.947411
  O      -5.775666      0.584190      1.058593
  C      -3.873065     -0.514018      2.082040
  C      -4.479106     -0.387394      3.413808
  O      -5.631486      0.080687      3.545932
  C      -3.668215     -0.699107      4.667475
  C      -2.625054     -1.128282      1.875600
  C      -2.056819     -1.242812      0.612469
  O      -0.837791     -1.854532      0.448153
  C      -9.855621      8.972292      5.459979
  C      -9.488746      7.781150      4.616891
  O     -10.311729      7.371224      3.748722
  C      -8.225538      7.094532      4.821890
  C      -7.297276      7.496166      5.811409
  C      -6.123884      6.804120      6.041704
  O      -5.227036      7.200935      7.001357
  C      -5.820129      5.630758      5.281508
  C      -4.684135      4.795987      5.530141
  O      -4.551010      3.715393      4.815277
  C      -3.571173      5.042497      6.511580
  C      -6.733914      5.243198      4.269221
  C      -7.907082      5.943851      4.029241
  O      -8.748097      5.511381      3.070549
  C     -12.503755      5.372853      5.769238
  C     -11.402014      5.767581      6.728881
  O     -11.541673      6.782999      7.412123
  C     -10.159209      4.941814      6.863169
  C      -9.279249      5.337417      7.882850
  C      -8.078501      4.682075      8.129267
  O      -7.276494      5.132892      9.117806
  C      -7.712174      3.567570      7.314072
  C      -6.396158      2.953620      7.492871
  O      -5.639117      3.331179      8.419409
  C      -5.945204      1.838520      6.542145
  C      -8.595703      3.166815      6.296582
  C      -9.795897      3.827452      6.055440
  O     -10.541076      3.322365      5.023019
  H      -0.106004     -0.839253     -1.703817
  H      -0.726797     -1.242699     -3.347778
  H      -0.854239     -2.405328     -1.978163
  H      -4.515359      0.270625     -1.186560
  H      -6.005985      0.515354      2.042255
  H      -4.382094     -0.753937      5.505175
  H      -3.146778     -1.669194      4.590507
  H      -2.078781     -1.535330      2.728481
  H      -0.523625     -2.136013      1.326377
  H     -10.077567      8.642063      6.487698
  H      -9.042651      9.710051      5.504548
  H     -10.755469      9.439253      5.044575
  H      -7.519129      8.366014      6.433239
  H      -5.638582      7.908232      7.530706
  H      -3.046929      5.973136      6.200394
  H      -3.976209      5.253820      7.518844
  H      -6.525276      4.352907      3.678153
  H      -9.533738      6.162567      3.122175
  H     -12.189651      5.611075      4.735724
  H     -12.765368      4.306995      5.838042
  H     -13.388974      5.981824      5.984508
  H      -9.555157      6.196561      8.494523
  H      -6.474401      4.513570      9.088511
  H      -6.274228      2.091309      5.525070
  H      -6.524758      0.934671      6.835340
  H      -8.346256      2.336247      5.637728
  H     -11.173509      3.993432      4.712672
  N      -2.148622      2.884063      3.838606
  H      -1.867128      3.301982      2.949222
94
Coordinates from ORCA-job orca E -6660.530063619904
  N      -2.690884      0.366672      4.856504
  Mo     -3.047060      2.360208      5.317318
  N      -4.498667      1.566494      6.560749
  C      -3.968824      0.978206      7.779038
  C      -2.525599      0.500940      7.608393
  N      -1.691821      1.510443      6.870619
  C      -0.620770      0.841089      6.075615
  C      -1.281437      0.045041      4.910125
  C      -1.162030      2.559975      7.803063
  C      -1.387002      3.937064      7.184609
  N      -2.684043      3.866094      6.571781
  H      -0.767467      0.329828      3.969660
  H      -1.134935     -1.039050      5.060987
  H       0.031588      1.634778      5.692446
  H      -0.027798      0.185665      6.735505
  H      -1.343577      4.709108      7.972449
  H      -0.587594      4.170303      6.446644
  H      -1.748505      2.492974      8.727690
  H      -0.107385      2.349681      8.037701
  H      -4.576751      0.110574      8.110876
  H      -4.018255      1.721480      8.597756
  H      -2.490866     -0.430558      7.037101
  H      -2.068280      0.316591      8.594226
  C      -1.090680     -1.213896     -2.302548
  C      -2.438247     -0.657106     -1.924212
  O      -3.186009     -0.210579     -2.790184
  C      -2.883855     -0.635661     -0.482234
  C      -4.132161     -0.057271     -0.235483
  C      -4.676101      0.035755      1.047440
  O      -5.884195      0.607003      1.200530
  C      -3.931055     -0.468253      2.154225
  C      -4.497118     -0.373327      3.505612
  O      -5.649393      0.081706      3.683619
  C      -3.648690     -0.709192      4.726173
  C      -2.677029     -1.053691      1.902376
  C      -2.149362     -1.147464      0.620351
  O      -0.924422     -1.733386      0.411445
  C      -9.823311      8.947705      5.429148
  C      -9.445590      7.756325      4.591104
  O     -10.256723      7.350331      3.709532
  C      -8.186550      7.069535      4.811147
  C      -7.265614      7.477315      5.805550
  C      -6.094183      6.787040      6.047333
  O      -5.203831      7.192911      7.009243
  C      -5.784510      5.608112      5.296098
  C      -4.647970      4.778042      5.553799
  O      -4.503276      3.700458      4.835627
  C      -3.544713      5.025412      6.547096
  C      -6.691802      5.214380      4.280449
  C      -7.862515      5.914709      4.027188
  O      -8.697815      5.477716      3.065914
  C     -12.464144      5.315137      5.583055
  C     -11.400568      5.706045      6.586070
  O     -11.568426      6.717422      7.268082
  C     -10.152348      4.892212      6.750360
  C      -9.297808      5.305052      7.784056
  C      -8.098327      4.660640      8.064853
  O      -7.321223      5.128450      9.064489
  C      -7.706748      3.540416      7.270545
  C      -6.392411      2.934633      7.490155
  O      -5.661331      3.327955      8.430852
  C      -5.909466      1.817064      6.560914
  C      -8.563792      3.123924      6.236614
  C      -9.763383      3.772567      5.962179
  O     -10.482116      3.248459      4.921194
  H      -0.287194     -0.698358     -1.757814
  H      -0.956773     -1.099038     -3.383759
  H      -1.017687     -2.274063     -2.020242
  H      -4.693689      0.332230     -1.085101
  H      -6.081042      0.528633      2.190961
  H      -4.334475     -0.785919      5.586301
  H      -3.132278     -1.677806      4.608580
  H      -2.093229     -1.453306      2.733687
  H      -0.577297     -2.016744      1.276611
  H     -10.043788      8.619892      6.457786
  H      -9.016241      9.691979      5.473341
  H     -10.725843      9.406675      5.011034
  H      -7.491135      8.351330      6.419952
  H      -5.616017      7.911026      7.523208
  H      -3.013897      5.953536      6.240738
  H      -3.961959      5.238136      7.549058
  H      -6.480090      4.320055      3.696549
  H      -9.480622      6.135104      3.104592
  H     -12.104332      5.531895      4.560071
  H     -12.745268      4.254313      5.657706
  H     -13.348813      5.939258      5.751449
  H      -9.592181      6.169463      8.379478
  H      -6.508740      4.521824      9.052768
  H      -6.224714      2.050169      5.535142
  H      -6.482006      0.908243      6.854607
  H      -8.294209      2.287572      5.593241
  H     -11.122702      3.905522      4.598024
  N      -2.096713      2.864142      3.890350
  H      -1.801531      3.261485      2.995945
94
Coordinates from ORCA-job orca E -6660.530543490670
  N      -2.658543      0.337174      4.894864
  Mo     -3.020666      2.332362      5.345013
  N      -4.479141      1.561890      6.586188
  C      -3.944701      1.009450      7.818181
  C      -2.511633      0.506052      7.649382
  N      -1.662073      1.495930      6.903039
  C      -0.593500      0.808193      6.123335
  C      -1.252613      0.003617      4.964881
  C      -1.130050      2.554707      7.824789
  C      -1.375510      3.928569      7.206605
  N      -2.676926      3.841405      6.608196
  H      -0.725874      0.268091      4.025294
  H      -1.118104     -1.079524      5.132219
  H       0.069624      1.591481      5.737920
  H      -0.012744      0.154979      6.796542
  H      -1.332862      4.701771      7.993573
  H      -0.583346      4.168312      6.462474
  H      -1.703230      2.484397      8.757339
  H      -0.070896      2.352886      8.043887
  H      -4.560623      0.163120      8.186955
  H      -3.969774      1.782315      8.609693
  H      -2.495029     -0.429925      7.085071
  H      -2.056238      0.323486      8.636551
  C      -1.230265     -1.045425     -2.333556
  C      -2.591799     -0.558231     -1.911907
  O      -3.388828     -0.151357     -2.752981
  C      -2.992707     -0.561195     -0.456875
  C      -4.260139     -0.046627     -0.170769
  C      -4.769002      0.015087      1.128372
  O      -5.997668      0.526459      1.321201
  C      -3.968710     -0.456724      2.209328
  C      -4.503983     -0.402331      3.572886
  O      -5.669176      0.005145      3.783197
  C      -3.621317     -0.734523      4.769636
  C      -2.693521     -0.976086      1.919078
  C      -2.199952     -1.037893      0.621779
  O      -0.953403     -1.559123      0.374839
  C      -9.801547      8.913207      5.361097
  C      -9.407708      7.728491      4.520228
  O     -10.206646      7.327210      3.624576
  C      -8.153006      7.042403      4.754802
  C      -7.248052      7.447098      5.765565
  C      -6.081481      6.755856      6.024763
  O      -5.209399      7.161768      7.003059
  C      -5.759676      5.576551      5.277175
  C      -4.626750      4.747127      5.549289
  O      -4.468793      3.672224      4.828557
  C      -3.540492      4.997424      6.560648
  C      -6.650408      5.188239      4.244777
  C      -7.815047      5.891381      3.971590
  O      -8.632697      5.461738      2.992093
  C     -12.419458      5.316339      5.488367
  C     -11.388005      5.687253      6.530515
  O     -11.578381      6.684557      7.226962
  C     -10.140737      4.875630      6.709194
  C      -9.301827      5.287214      7.755794
  C      -8.103935      4.645908      8.051523
  O      -7.345784      5.111971      9.065181
  C      -7.696517      3.530181      7.257440
  C      -6.382761      2.926403      7.492704
  O      -5.663173      3.319806      8.442723
  C      -5.890162      1.805992      6.574596
  C      -8.540575      3.113345      6.212886
  C      -9.739346      3.757708      5.925279
  O     -10.441063      3.232493      4.874189
  H      -0.437029     -0.492136     -1.811901
  H      -1.136278     -0.922848     -3.417999
  H      -1.095371     -2.100824     -2.056527
  H      -4.865134      0.317726     -1.001339
  H      -6.158755      0.438427      2.316447
  H      -4.284941     -0.826734      5.646470
  H      -3.106207     -1.700823      4.627783
  H      -2.065580     -1.345364      2.731490
  H      -0.567516     -1.831421      1.226995
  H     -10.016744      8.583496      6.390002
  H      -9.004066      9.667679      5.408259
  H     -10.708888      9.362287      4.943342
  H      -7.484136      8.318731      6.378957
  H      -5.625777      7.888884      7.500500
  H      -3.005237      5.925997      6.264852
  H      -3.980172      5.211746      7.552989
  H      -6.429781      4.295648      3.661574
  H      -9.413820      6.122184      3.016047
  H     -12.022551      5.520726      4.477141
  H     -12.723514      4.261080      5.557306
  H     -13.298048      5.956492      5.624401
  H      -9.606683      6.148982      8.349504
  H      -6.531430      4.507565      9.066026
  H      -6.200127      2.026160      5.544823
  H      -6.461367      0.896351      6.870119
  H      -8.260861      2.279185      5.570911
  H     -11.091531      3.879670      4.550743
  N      -2.041775      2.835292      3.934963
  H      -1.719571      3.207862      3.039205
94
Coordinates from ORCA-job orca E -6660.530946618638
  N      -2.633822      0.301859      4.921381
  Mo     -2.989643      2.303032      5.358641
  N      -4.464111      1.563886      6.597200
  C      -3.927391      1.044069      7.843585
  C      -2.506089      0.509530      7.682722
  N      -1.635860      1.475353      6.926385
  C      -0.572356      0.761664      6.166562
  C      -1.232764     -0.049804      5.014991
  C      -1.097291      2.542271      7.837368
  C      -1.354201      3.912352      7.215271
  N      -2.660191      3.815192      6.632049
  H      -0.689822      0.190359      4.077840
  H      -1.114907     -1.131936      5.199935
  H       0.106253      1.528724      5.775469
  H      -0.006698      0.110631      6.854841
  H      -1.306672      4.687668      8.000440
  H      -0.568044      4.153355      6.464603
  H      -1.660262      2.475285      8.776482
  H      -0.035693      2.343260      8.045578
  H      -4.554409      0.224287      8.250364
  H      -3.925640      1.846641      8.605179
  H      -2.509523     -0.432787      7.128636
  H      -2.054669      0.328900      8.672096
  C      -1.334762     -0.846049     -2.337056
  C      -2.718588     -0.457230     -1.885819
  O      -3.559940     -0.107760     -2.709414
  C      -3.088026     -0.488584     -0.422938
  C      -4.381665     -0.062805     -0.110267
  C      -4.867556     -0.037524      1.199324
  O      -6.124234      0.387425      1.417025
  C      -4.016221     -0.456795      2.262927
  C      -4.524426     -0.444255      3.636222
  O      -5.706898     -0.108868      3.875448
  C      -3.605717     -0.763910      4.810118
  C      -2.714604     -0.887992      1.945790
  C      -2.242959     -0.911374      0.639232
  O      -0.967676     -1.340979      0.366625
  C      -9.787156      8.861585      5.310132
  C      -9.379636      7.681243      4.468937
  O     -10.170503      7.277154      3.566596
  C      -8.122887      7.003095      4.709865
  C      -7.227593      7.410005      5.728753
  C      -6.059556      6.724088      5.996961
  O      -5.200827      7.132849      6.985889
  C      -5.725258      5.546939      5.250892
  C      -4.594700      4.717613      5.532772
  O      -4.429116      3.644341      4.810031
  C      -3.524263      4.969783      6.560090
  C      -6.606072      5.158591      4.209793
  C      -7.771923      5.855678      3.927687
  O      -8.579800      5.423729      2.941007
  C     -12.386259      5.338380      5.414996
  C     -11.374190      5.695288      6.479851
  O     -11.589105      6.669795      7.201686
  C     -10.132867      4.879118      6.670680
  C      -9.299847      5.289521      7.723020
  C      -8.102231      4.650220      8.023062
  O      -7.346498      5.118587      9.037395
  C      -7.690243      3.533849      7.231409
  C      -6.377307      2.932738      7.478754
  O      -5.669808      3.329486      8.436936
  C      -5.876723      1.803643      6.575520
  C      -8.530194      3.115201      6.184751
  C      -9.728296      3.758993      5.890847
  O     -10.423757      3.229716      4.838199
  H      -0.571462     -0.238543     -1.831034
  H      -1.272484     -0.717719     -3.423114
  H      -1.119494     -1.889120     -2.063751
  H      -5.026918      0.260207     -0.927688
  H      -6.260661      0.287016      2.414862
  H      -4.247919     -0.864485      5.702595
  H      -3.095231     -1.730611      4.649908
  H      -2.046148     -1.210426      2.745449
  H      -0.546221     -1.590952      1.208668
  H      -9.985460      8.536543      6.343960
  H      -9.001944      9.630114      5.347343
  H     -10.704871      9.294257      4.897861
  H      -7.474315      8.278839      6.342242
  H      -5.622142      7.864096      7.473084
  H      -2.985802      5.899012      6.272837
  H      -3.985351      5.189834      7.541758
  H      -6.377417      4.266938      3.627854
  H      -9.368916      6.073236      2.964566
  H     -11.967367      5.532512      4.410833
  H     -12.706608      4.287074      5.481754
  H     -13.259797      5.989291      5.532079
  H      -9.607207      6.152120      8.314278
  H      -6.532864      4.514201      9.041610
  H      -6.184120      2.006876      5.541590
  H      -6.447206      0.895673      6.877690
  H      -8.248724      2.279528      5.545096
  H     -11.085478      3.866341      4.516111
  N      -1.972973      2.791209      3.971167
  H      -1.622445      3.134074      3.073920
94
Coordinates from ORCA-job orca E -6660.531291229132
  N      -2.593855      0.279040      4.952951
  Mo     -2.941330      2.283906      5.380164
  N      -4.440001      1.565408      6.602008
  C      -3.912352      1.063824      7.862471
  C      -2.495935      0.510067      7.721507
  N      -1.606235      1.459975      6.965344
  C      -0.542201      0.727038      6.226011
  C      -1.197333     -0.086869      5.073205
  C      -1.064201      2.530974      7.871506
  C      -1.325229      3.898397      7.243884
  N      -2.632766      3.794032      6.666866
  H      -0.637382      0.137962      4.142029
  H      -1.092965     -1.168462      5.268678
  H       0.149220      1.481634      5.832661
  H       0.010239      0.077454      6.926221
  H      -1.275898      4.675360      8.027807
  H      -0.542023      4.139803      6.489999
  H      -1.621647      2.468506      8.814339
  H      -0.001410      2.334522      8.075674
  H      -4.550312      0.262733      8.287551
  H      -3.901779      1.884485      8.604841
  H      -2.505899     -0.436738      7.174362
  H      -2.057121      0.329930      8.716445
  C      -1.505447     -0.653976     -2.347607
  C      -2.891986     -0.333230     -1.852527
  O      -3.771397     -0.012182     -2.647633
  C      -3.217617     -0.399065     -0.380496
  C      -4.518416     -0.032997     -0.024826
  C      -4.966262     -0.043723      1.298936
  O      -6.231646      0.327496      1.559622
  C      -4.068113     -0.441260      2.331918
  C      -4.537253     -0.473268      3.718848
  O      -5.727459     -0.203558      3.995208
  C      -3.573129     -0.783347      4.860390
  C      -2.760083     -0.813975      1.970960
  C      -2.325281     -0.799512      0.651547
  O      -1.041402     -1.168760      0.335760
  C      -9.760372      8.816073      5.236029
  C      -9.330334      7.643092      4.395571
  O     -10.101567      7.237742      3.476913
  C      -8.072011      6.972958      4.654282
  C      -7.197119      7.377176      5.691659
  C      -6.028895      6.696553      5.976108
  O      -5.189207      7.104192      6.981945
  C      -5.675458      5.525960      5.229813
  C      -4.547475      4.696769      5.526364
  O      -4.369094      3.627266      4.801008
  C      -3.497915      4.947700      6.575239
  C      -6.535957      5.140332      4.170721
  C      -7.699966      5.832733      3.871617
  O      -8.485171      5.404267      2.865138
  C     -12.369923      5.300719      5.330284
  C     -11.380135      5.655735      6.416728
  O     -11.604038      6.635931      7.128827
  C     -10.134108      4.850811      6.618186
  C      -9.309382      5.271559      7.673822
  C      -8.107287      4.645051      7.980714
  O      -7.360270      5.124440      8.997127
  C      -7.682134      3.527605      7.195873
  C      -6.367987      2.935425      7.456789
  O      -5.668900      3.344678      8.416127
  C      -5.854506      1.801331      6.565401
  C      -8.512573      3.098885      6.146503
  C      -9.714667      3.732080      5.843157
  O     -10.399184      3.191179      4.789406
  H      -0.755682     -0.018347     -1.855409
  H      -1.479531     -0.510627     -3.433293
  H      -1.236361     -1.689583     -2.093514
  H      -5.200836      0.272419     -0.818681
  H      -6.331754      0.216002      2.560682
  H      -4.189045     -0.894674      5.770224
  H      -3.067871     -1.749231      4.676066
  H      -2.056114     -1.117965      2.746716
  H      -0.583943     -1.413445      1.160432
  H      -9.958963      8.490678      6.269691
  H      -8.985959      9.596073      5.276591
  H     -10.681294      9.236056      4.817510
  H      -7.459934      8.241176      6.305887
  H      -5.621213      7.832494      7.464426
  H      -2.956114      5.878678      6.300239
  H      -3.981433      5.169013      7.545760
  H      -6.292377      4.253279      3.587451
  H      -9.277470      6.047909      2.877224
  H     -11.921729      5.468760      4.333971
  H     -12.711672      4.256507      5.408920
  H     -13.235652      5.967136      5.414870
  H      -9.628283      6.132211      8.262005
  H      -6.544198      4.523714      9.010255
  H      -6.154717      1.995763      5.527371
  H      -6.424556      0.894055      6.868714
  H      -8.222287      2.262148      5.511809
  H     -11.072780      3.814456      4.465507
  N      -1.879495      2.760533      4.019909
  H      -1.500435      3.080399      3.125558
94
Coordinates from ORCA-job orca E -6660.531775982538
  N      -2.546119      0.224527      5.004376
  Mo     -2.880217      2.236302      5.403492
  N      -4.407697      1.548519      6.611931
  C      -3.893953      1.068481      7.890070
  C      -2.478427      0.501957      7.779906
  N      -1.570502      1.430781      7.017059
  C      -0.505308      0.672293      6.304879
  C      -1.154107     -0.152841      5.155655
  C      -1.022934      2.513312      7.907660
  C      -1.284334      3.871564      7.258546
  N      -2.593498      3.756030      6.687568
  H      -0.578455      0.052693      4.229468
  H      -1.061813     -1.232293      5.367595
  H       0.197578      1.411232      5.901535
  H       0.035680      0.030610      7.020997
  H      -1.231654      4.659026      8.032265
  H      -0.504571      4.102975      6.497888
  H      -1.574085      2.467166      8.855235
  H       0.040982      2.320713      8.110181
  H      -4.542706      0.284917      8.329819
  H      -3.885703      1.908126      8.611784
  H      -2.486950     -0.454804      7.249380
  H      -2.055945      0.333421      8.783624
  C      -1.763070     -0.268481     -2.320095
  C      -3.148893     -0.074842     -1.760699
  O      -4.080341      0.211977     -2.508411
  C      -3.411237     -0.224953     -0.281676
  C      -4.719181      0.034123      0.136817
  C      -5.112901     -0.061213      1.474735
  O      -6.391158      0.201001      1.798393
  C      -4.149360     -0.432755      2.456686
  C      -4.560361     -0.545577      3.859192
  O      -5.751506     -0.361415      4.188304
  C      -3.530826     -0.837079      4.949852
  C      -2.835668     -0.701763      2.031843
  C      -2.454438     -0.605741      0.699350
  O      -1.162425     -0.873040      0.320585
  C      -9.719132      8.740531      5.088230
  C      -9.270997      7.561766      4.265788
  O     -10.019882      7.147767      3.333216
  C      -8.011485      6.900640      4.552326
  C      -7.156740      7.315524      5.601576
  C      -5.987697      6.644776      5.909717
  O      -5.165158      7.063752      6.925336
  C      -5.615037      5.472629      5.177610
  C      -4.487953      4.648111      5.498101
  O      -4.294635      3.575145      4.781777
  C      -3.460292      4.907865      6.566575
  C      -6.455175      5.074761      4.106452
  C      -7.618821      5.756844      3.784112
  O      -8.382782      5.314032      2.767254
  C     -12.307679      5.280407      5.196819
  C     -11.351017      5.627232      6.316075
  O     -11.595597      6.602610      7.028684
  C     -10.106523      4.827446      6.541647
  C      -9.299294      5.253826      7.609430
  C      -8.097642      4.636531      7.933365
  O      -7.366194      5.127215      8.956931
  C      -7.656343      3.516247      7.158822
  C      -6.345996      2.925964      7.440649
  O      -5.657084      3.340555      8.405207
  C      -5.823279      1.784132      6.562135
  C      -8.468674      3.081687      6.098622
  C      -9.669092      3.709287      5.774657
  O     -10.336774      3.157914      4.715312
  H      -1.043934      0.402620     -1.828338
  H      -1.790633     -0.078398     -3.398749
  H      -1.407488     -1.290564     -2.122381
  H      -5.453134      0.319714     -0.617917
  H      -6.444142      0.030814      2.794498
  H      -4.106339     -0.962595      5.884193
  H      -3.031453     -1.799993      4.732841
  H      -2.082837     -0.985941      2.768392
  H      -0.656465     -1.119327      1.116292
  H      -9.924439      8.429417      6.124981
  H      -8.950399      9.527308      5.122697
  H     -10.639176      9.147753      4.654540
  H      -7.434664      8.183200      6.204935
  H      -5.610026      7.790089      7.399536
  H      -2.914935      5.837601      6.293766
  H      -3.964571      5.139681      7.523630
  H      -6.196532      4.185052      3.533296
  H      -9.180906      5.948379      2.762633
  H     -11.821709      5.437853      4.216186
  H     -12.665409      4.240690      5.271372
  H     -13.169481      5.955423      5.249743
  H      -9.632305      6.113413      8.191809
  H      -6.548850      4.527590      8.985172
  H      -6.116119      1.972265      5.520361
  H      -6.394547      0.879748      6.868845
  H      -8.167468      2.242554      5.471586
  H     -11.019820      3.768932      4.387215
  N      -1.769122      2.687182      4.072178
  H      -1.361255      2.974851      3.179350
94
Coordinates from ORCA-job orca E -6660.532439580594
  N      -2.498527      0.159655      5.064198
  Mo     -2.816393      2.177444      5.429711
  N      -4.371764      1.522446      6.627727
  C      -3.877248      1.061053      7.922918
  C      -2.459450      0.489715      7.847635
  N      -1.536770      1.396156      7.075639
  C      -0.469830      0.612369      6.392107
  C      -1.110796     -0.225704      5.246761
  C      -0.983839      2.491292      7.946670
  C      -1.236086      3.837525      7.268011
  N      -2.544703      3.714063      6.696876
  H      -0.522021     -0.036114      4.325750
  H      -1.028326     -1.302394      5.473923
  H       0.242749      1.336077      5.978121
  H       0.060533     -0.019763      7.124077
  H      -1.180184      4.639794      8.026221
  H      -0.456528      4.050122      6.502037
  H      -1.533020      2.468265      8.896101
  H       0.079488      2.299769      8.153349
  H      -4.536163      0.288947      8.366947
  H      -3.883173      1.914907      8.628103
  H      -2.459656     -0.479142      7.339355
  H      -2.054405      0.340027      8.861033
  C      -2.075116      0.184607     -2.248887
  C      -3.446739      0.236425     -1.627514
  O      -4.428470      0.485903     -2.322099
  C      -3.634769     -0.012830     -0.150007
  C      -4.939148      0.124388      0.332069
  C      -5.267686     -0.071033      1.676669
  O      -6.547780      0.071829      2.063719
  C      -4.237875     -0.416592      2.598869
  C      -4.579611     -0.626106      4.011168
  O      -5.765676     -0.560640      4.391152
  C      -3.484426     -0.902399      5.042505
  C      -2.928410     -0.564546      2.109042
  C      -2.612097     -0.372553      0.770569
  O      -1.321812     -0.523040      0.327215
  C      -9.651732      8.670837      4.932469
  C      -9.195211      7.480157      4.132896
  O      -9.929443      7.051719      3.196698
  C      -7.935906      6.825351      4.445119
  C      -7.093492      7.256472      5.496490
  C      -5.925797      6.593164      5.826164
  O      -5.111387      7.027972      6.841648
  C      -5.544565      5.411747      5.116441
  C      -4.420094      4.591690      5.463587
  O      -4.215394      3.509434      4.765052
  C      -3.409916      4.864917      6.545324
  C      -6.370574      4.996308      4.040669
  C      -7.532270      5.671071      3.697159
  O      -8.283095      5.208635      2.678924
  C     -12.248448      5.220362      5.041005
  C     -11.310928      5.586575      6.171453
  O     -11.572665      6.567418      6.870403
  C     -10.069874      4.792909      6.431438
  C      -9.277829      5.239804      7.502923
  C      -8.078860      4.633169      7.852181
  O      -7.358863      5.146785      8.874024
  C      -7.625235      3.499358      7.104708
  C      -6.319449      2.916020      7.414508
  O      -5.642135      3.348908      8.378787
  C      -5.786908      1.757507      6.561766
  C      -8.421817      3.043345      6.042264
  C      -9.619777      3.661633      5.691144
  O     -10.273853      3.085379      4.636384
  H      -1.391782      0.885780     -1.747954
  H      -2.162555      0.429809     -3.313187
  H      -1.632505     -0.814571     -2.123239
  H      -5.724239      0.391483     -0.376595
  H      -6.546351     -0.160689      3.047968
  H      -4.017640     -1.054398      5.998045
  H      -2.989984     -1.857802      4.782648
  H      -2.126227     -0.827464      2.799957
  H      -0.765740     -0.769230      1.089041
  H      -9.864951      8.378725      5.972911
  H      -8.883191      9.458352      4.954901
  H     -10.568898      9.069215      4.484127
  H      -7.378061      8.133714      6.083124
  H      -5.564749      7.754135      7.308150
  H      -2.858241      5.789066      6.265968
  H      -3.927844      5.113087      7.490240
  H      -6.104113      4.099115      3.483203
  H      -9.083072      5.838566      2.656548
  H     -11.740567      5.358598      4.068524
  H     -12.610737      4.183386      5.131718
  H     -13.111013      5.895922      5.065037
  H      -9.621574      6.108220      8.065676
  H      -6.542395      4.546248      8.922975
  H      -6.068761      1.933350      5.514752
  H      -6.359940      0.858859      6.878586
  H      -8.112836      2.191956      5.436119
  H     -10.963035      3.682671      4.296014
  N      -1.660971      2.597845      4.125557
  H      -1.228025      2.852933      3.234692
94
Coordinates from ORCA-job orca E -6660.533470419542
  N      -2.463195      0.077953      5.139311
  Mo     -2.754910      2.100497      5.456076
  N      -4.328826      1.481946      6.656917
  C      -3.855267      1.046076      7.968393
  C      -2.434087      0.475469      7.924406
  N      -1.503295      1.353518      7.133625
  C      -0.438519      0.541730      6.474976
  C      -1.078700     -0.314828      5.341965
  C      -0.940475      2.464706      7.972976
  C      -1.175232      3.794038      7.254361
  N      -2.482415      3.665675      6.678689
  H      -0.486672     -0.141725      4.420639
  H      -1.005231     -1.387438      5.586794
  H       0.279281      1.250348      6.045010
  H       0.084704     -0.077756      7.222148
  H      -1.115001      4.618054      7.987731
  H      -0.394224      3.974360      6.482379
  H      -1.487325      2.474093      8.923493
  H       0.121480      2.271286      8.184393
  H      -4.522714      0.280880      8.412319
  H      -3.882966      1.912744      8.656577
  H      -2.423820     -0.508571      7.447702
  H      -2.042169      0.355604      8.946516
  C      -2.443486      0.733212     -2.093019
  C      -3.787243      0.626563     -1.421899
  O      -4.813419      0.850394     -2.057416
  C      -3.893031      0.254546      0.038773
  C      -5.181087      0.262081      0.579158
  C      -5.435786     -0.053197      1.916346
  O      -6.706368     -0.033870      2.359844
  C      -4.342910     -0.384219      2.769726
  C      -4.604889     -0.707840      4.181204
  O      -5.772620     -0.764139      4.610061
  C      -3.448226     -0.981919      5.143545
  C      -3.049805     -0.400195      2.219913
  C      -2.808124     -0.094297      0.888384
  O      -1.530966     -0.119388      0.385491
  C      -9.554170      8.604914      4.772249
  C      -9.102789      7.396266      3.998228
  O      -9.834959      6.949574      3.071434
  C      -7.845941      6.742783      4.330627
  C      -7.003702      7.197098      5.370566
  C      -5.840500      6.536870      5.717026
  O      -5.021652      6.991768      6.719630
  C      -5.465527      5.336323      5.038569
  C      -4.344440      4.523490      5.414490
  O      -4.134124      3.422193      4.748462
  C      -3.340506      4.817855      6.496970
  C      -6.288348      4.895779      3.970064
  C      -7.446673      5.568573      3.609965
  O      -8.198486      5.081453      2.603809
  C     -12.183394      5.104592      4.846285
  C     -11.254900      5.518979      5.968849
  O     -11.529025      6.519562      6.632892
  C     -10.016796      4.736624      6.275740
  C      -9.240079      5.223103      7.341098
  C      -8.046442      4.630686      7.728483
  O      -7.337287      5.179540      8.740540
  C      -7.582143      3.473390      7.028894
  C      -6.281560      2.904410      7.376678
  O      -5.619639      3.369345      8.335487
  C      -5.740235      1.716909      6.570130
  C      -8.363383      2.976471      5.973202
  C      -9.557578      3.578707      5.585237
  O     -10.198226      2.962057      4.545023
  H      -1.798300      1.446898     -1.561017
  H      -2.594272      1.055243     -3.129287
  H      -1.919810     -0.233243     -2.066891
  H      -6.013276      0.521655     -0.075964
  H      -6.648900     -0.343128      3.319948
  H      -3.936615     -1.175965      6.116247
  H      -2.961556     -1.924458      4.826487
  H      -2.200586     -0.643321      2.860112
  H      -0.929853     -0.372975      1.109871
  H      -9.774865      8.332938      5.816098
  H      -8.779313      9.385354      4.777311
  H     -10.467460      9.000384      4.313484
  H      -7.282546      8.090763      5.934019
  H      -5.476611      7.721503      7.178547
  H      -2.776264      5.727353      6.195954
  H      -3.858050      5.091311      7.434178
  H      -6.025134      3.984853      3.435065
  H      -8.993946      5.717025      2.563588
  H     -11.664285      5.213500      3.876525
  H     -12.540467      4.070180      4.973624
  H     -13.050768      5.773650      4.838477
  H      -9.592493      6.110967      7.866302
  H      -6.521668      4.579398      8.816881
  H      -6.004434      1.871150      5.515557
  H      -6.317333      0.828765      6.906626
  H      -8.047295      2.103301      5.404253
  H     -10.887648      3.545222      4.181944
  N      -1.572632      2.480932      4.165673
  H      -1.124818      2.700490      3.273129
94
Coordinates from ORCA-job orca E -6660.534684952901
  N      -2.406070      0.004346      5.212249
  Mo     -2.682449      2.025714      5.489769
  N      -4.274268      1.431687      6.684223
  C      -3.824315      1.019659      8.009611
  C      -2.401567      0.450808      7.993407
  N      -1.460962      1.308069      7.196066
  C      -0.392308      0.478678      6.561059
  C      -1.023792     -0.392226      5.434042
  C      -0.899997      2.432435      8.014096
  C      -1.120695      3.748565      7.265719
  N      -2.421226      3.613270      6.674830
  H      -0.426247     -0.229679      4.515017
  H      -0.957369     -1.461376      5.691956
  H       0.330023      1.179214      6.126612
  H       0.120647     -0.131097      7.322864
  H      -1.066357      4.588949      7.979761
  H      -0.332495      3.905461      6.496340
  H      -1.451238      2.462519      8.961204
  H       0.160152      2.240420      8.234894
  H      -4.499816      0.258383      8.449459
  H      -3.871796      1.895911      8.683392
  H      -2.382103     -0.542923      7.539271
  H      -2.024199      0.352488      9.023265
  C      -2.925478      1.304111     -1.881931
  C      -4.217841      1.040750     -1.156894
  O      -5.291876      1.226588     -1.720285
  C      -4.211893      0.547641      0.272327
  C      -5.463002      0.413941      0.877487
  C      -5.614511     -0.024783      2.194657
  O      -6.857163     -0.136897      2.701597
  C      -4.450491     -0.335348      2.958605
  C      -4.605225     -0.782252      4.355135
  O      -5.738104     -0.968794      4.835458
  C      -3.384116     -1.056272      5.233046
  C      -3.194184     -0.206481      2.342422
  C      -3.056216      0.219306      1.030434
  O      -1.811450      0.334106      0.461692
  C      -9.443906      8.532545      4.592347
  C      -8.991236      7.309074      3.842999
  O      -9.714429      6.850058      2.917001
  C      -7.741798      6.655563      4.203408
  C      -6.908762      7.129980      5.240747
  C      -5.754017      6.471763      5.611918
  O      -4.940851      6.945116      6.610147
  C      -5.379077      5.254066      4.963933
  C      -4.264014      4.451179      5.373974
  O      -4.039981      3.334526      4.737481
  C      -3.273194      4.764596      6.464042
  C      -6.190405      4.791780      3.895527
  C      -7.341923      5.464180      3.510687
  O      -8.087239      4.958537      2.508735
  C     -12.079412      4.981634      4.593032
  C     -11.175409      5.435481      5.721146
  O     -11.470357      6.450133      6.352423
  C      -9.944104      4.664143      6.083625
  C      -9.193719      5.186248      7.150498
  C      -8.009634      4.607959      7.585823
  O      -7.323191      5.187081      8.596943
  C      -7.528000      3.432162      6.934629
  C      -6.236369      2.875890      7.329638
  O      -5.596936      3.368568      8.288880
  C      -5.680666      1.666232      6.568335
  C      -8.284363      2.898247      5.877902
  C      -9.470196      3.484020      5.444611
  O     -10.087341      2.831023      4.412386
  H      -2.309146      2.024302     -1.325896
  H      -3.157486      1.693059     -2.879416
  H      -2.330179      0.383811     -1.960640
  H      -6.348575      0.660702      0.291684
  H      -6.724972     -0.516587      3.627164
  H      -3.818710     -1.307011      6.220024
  H      -2.906593     -1.978469      4.847056
  H      -2.293412     -0.422017      2.918540
  H      -1.156267      0.075765      1.135828
  H      -9.679166      8.275537      5.636374
  H      -8.663592      9.306278      4.590792
  H     -10.350287      8.926248      4.118877
  H      -7.186551      8.037340      5.781305
  H      -5.400650      7.679950      7.055414
  H      -2.695505      5.661413      6.151664
  H      -3.797228      5.055429      7.391777
  H      -5.926458      3.869049      3.382620
  H      -8.877370      5.601156      2.446464
  H     -11.537045      5.065591      3.634287
  H     -12.435773      3.950842      4.745341
  H     -12.948670      5.645896      4.545220
  H      -9.559193      6.090650      7.636426
  H      -6.507319      4.591357      8.706156
  H      -5.919471      1.803761      5.505925
  H      -6.264893      0.786370      6.913961
  H      -7.955645      2.007163      5.346556
  H     -10.774809      3.399380      4.023536
  N      -1.472122      2.381735      4.220420
  H      -1.003623      2.570076      3.331741
94
Coordinates from ORCA-job orca E -6660.536230500753
  N      -2.332101     -0.061413      5.283532
  Mo     -2.602559      1.952781      5.527885
  N      -4.203555      1.364698      6.713426
  C      -3.778875      0.978303      8.047356
  C      -2.358811      0.412940      8.049252
  N      -1.408388      1.256990      7.255878
  C      -0.331953      0.421129      6.638216
  C      -0.950213     -0.461783      5.514733
  C      -0.865717      2.394312      8.063180
  C      -1.075798      3.702629      7.296625
  N      -2.361335      3.558908      6.674659
  H      -0.348871     -0.309087      4.597595
  H      -0.891416     -1.527444      5.785185
  H       0.394406      1.122857      6.214767
  H       0.164736     -0.182109      7.416083
  H      -1.041946      4.555303      7.995656
  H      -0.269292      3.843873      6.543069
  H      -1.434639      2.429959      8.999360
  H       0.190614      2.205865      8.302604
  H      -4.458173      0.214246      8.480058
  H      -3.840053      1.859294      8.711629
  H      -2.336797     -0.585257      7.608494
  H      -1.991885      0.329844      9.085132
  C      -3.522102      1.898816     -1.579253
  C      -4.740227      1.507949     -0.787386
  O      -5.863535      1.698374     -1.240853
  C      -4.593555      0.882864      0.581859
  C      -5.781348      0.640190      1.272785
  C      -5.799782      0.074676      2.548446
  O      -6.992943     -0.121085      3.142898
  C      -4.561146     -0.259183      3.176266
  C      -4.577435     -0.832709      4.534484
  O      -5.659159     -1.122842      5.084592
  C      -3.296986     -1.122647      5.311138
  C      -3.367157     -0.018815      2.471936
  C      -3.364754      0.536948      1.202542
  O      -2.176490      0.765079      0.550326
  C      -9.317086      8.451246      4.406286
  C      -8.856735      7.217753      3.675919
  O      -9.573911      6.750285      2.749194
  C      -7.620266      6.564789      4.063290
  C      -6.801773      7.059460      5.104055
  C      -5.660405      6.402055      5.505536
  O      -4.863488      6.896623      6.506027
  C      -5.281771      5.165231      4.888424
  C      -4.178844      4.377223      5.338405
  O      -3.936144      3.244049      4.732839
  C      -3.203683      4.709095      6.438774
  C      -6.077050      4.684465      3.815849
  C      -7.218069      5.358872      3.399315
  O      -7.954038      4.844454      2.395156
  C     -11.940271      4.821027      4.269167
  C     -11.071490      5.315870      5.406753
  O     -11.391849      6.345445      5.997505
  C      -9.849099      4.557947      5.832841
  C      -9.136162      5.119174      6.903607
  C      -7.965648      4.558230      7.399713
  O      -7.316612      5.165637      8.417138
  C      -7.459084      3.368065      6.802299
  C      -6.178144      2.828594      7.256637
  O      -5.573285      3.350427      8.222335
  C      -5.600845      1.599952      6.549969
  C      -8.181948      2.793895      5.740245
  C      -9.355080      3.358153      5.252427
  O      -9.937642      2.670036      4.223720
  H      -2.890630      2.587768     -1.002347
  H      -3.849902      2.371745     -2.511079
  H      -2.901013      1.019526     -1.794922
  H      -6.721671      0.909106      0.792750
  H      -6.775971     -0.565395      4.021211
  H      -3.666653     -1.438241      6.309436
  H      -2.833520     -2.019278      4.850722
  H      -2.414278     -0.237814      2.953929
  H      -1.461691      0.474146      1.145584
  H      -9.566140      8.198435      5.447923
  H      -8.536241      9.222628      4.409764
  H     -10.217853      8.842261      3.921605
  H      -7.081514      7.977653      5.622158
  H      -5.330219      7.641593      6.925380
  H      -2.609658      5.593670      6.124662
  H      -3.738248      5.009803      7.357699
  H      -5.811008      3.750766      3.325304
  H      -8.735986      5.499576      2.307253
  H     -11.372164      4.878441      3.324905
  H     -12.297199      3.794250      4.441390
  H     -12.807387      5.482191      4.173664
  H      -9.519090      6.039139      7.343692
  H      -6.498872      4.583706      8.569985
  H      -5.800104      1.717628      5.477595
  H      -6.199827      0.727441      6.893536
  H      -7.833454      1.887726      5.250378
  H     -10.617221      3.223301      3.801615
  N      -1.376637      2.298710      4.272757
  H      -0.887427      2.462464      3.390744
94
Coordinates from ORCA-job orca E -6660.538315570585
  N      -2.270740     -0.138821      5.313684
  Mo     -2.531695      1.875075      5.521196
  N      -4.153175      1.313168      6.695564
  C      -3.751208      0.948911      8.040825
  C      -2.332790      0.383643      8.073518
  N      -1.368380      1.207550      7.278142
  C      -0.287202      0.355471      6.690741
  C      -0.892107     -0.542731      5.572398
  C      -0.835510      2.359200      8.070486
  C      -1.033125      3.654445      7.278505
  N      -2.307986      3.501444      6.637344
  H      -0.278841     -0.406843      4.661715
  H      -0.842897     -1.603673      5.860375
  H       0.449105      1.047745      6.269617
  H       0.191901     -0.236633      7.487986
  H      -1.009654      4.520360      7.960966
  H      -0.213787      3.778459      6.535688
  H      -1.417992      2.410764      8.997567
  H       0.216770      2.172953      8.327732
  H      -4.436581      0.189726      8.473478
  H      -3.823256      1.839555      8.690368
  H      -2.307406     -0.623453      7.655183
  H      -1.980095      0.321622      9.115955
  C      -4.003150      2.505902     -1.151691
  C      -5.152110      1.951543     -0.354290
  O      -6.307460      2.118850     -0.728434
  C      -4.894435      1.189633      0.926444
  C      -6.026547      0.802929      1.644386
  C      -5.941795      0.102180      2.847973
  O      -7.088940     -0.229189      3.472685
  C      -4.652999     -0.219133      3.373424
  C      -4.559900     -0.914128      4.668558
  O      -5.590794     -1.327569      5.239934
  C      -3.230661     -1.201678      5.357198
  C      -3.514649      0.163492      2.639423
  C      -3.615829      0.851271      1.440902
  O      -2.478689      1.217964      0.761434
  C      -9.214350      8.356757      4.194398
  C      -8.746308      7.112203      3.486270
  O      -9.456305      6.631103      2.560508
  C      -7.516847      6.464697      3.896581
  C      -6.710555      6.976905      4.939084
  C      -5.577390      6.323836      5.366335
  O      -4.794011      6.835541      6.368724
  C      -5.193607      5.073977      4.776510
  C      -4.100839      4.296475      5.259432
  O      -3.845604      3.149474      4.680987
  C      -3.143914      4.648149      6.370057
  C      -5.974930      4.577179      3.700555
  C      -7.108628      5.247743      3.257663
  O      -7.833652      4.721299      2.251852
  C     -11.853938      4.717213      4.068300
  C     -11.001416      5.238243      5.205922
  O     -11.328625      6.282018      5.766400
  C      -9.781592      4.492708      5.661435
  C      -9.085196      5.076459      6.730615
  C      -7.920322      4.527599      7.254150
  O      -7.287250      5.152905      8.270276
  C      -7.402646      3.328929      6.686410
  C      -6.129048      2.799129      7.173412
  O      -5.542648      3.338537      8.140657
  C      -5.544663      1.555294      6.502174
  C      -8.108992      2.732980      5.624445
  C      -9.276544      3.284389      5.110457
  O      -9.841025      2.578630      4.084341
  H      -3.383066      3.163966     -0.528705
  H      -4.407786      3.059003     -2.005692
  H      -3.344260      1.698544     -1.496308
  H      -7.005339      1.065889      1.245434
  H      -6.802271     -0.758347      4.280639
  H      -3.544617     -1.563425      6.360192
  H      -2.785906     -2.078725      4.840770
  H      -2.527180     -0.044292      3.051119
  H      -1.720240      0.906292      1.287866
  H      -9.471541      8.118340      5.237322
  H      -8.434428      9.128568      4.193714
  H     -10.111369      8.739923      3.697389
  H      -6.994510      7.903884      5.437720
  H      -5.267592      7.586020      6.769552
  H      -2.540601      5.524753      6.052644
  H      -3.693486      4.964073      7.275137
  H      -5.704746      3.635106      3.229131
  H      -8.610915      5.379337      2.141808
  H     -11.273332      4.749461      3.131089
  H     -12.216034      3.696049      4.260644
  H     -12.717361      5.378145      3.943991
  H      -9.477249      6.003099      7.147612
  H      -6.470549      4.577944      8.445991
  H      -5.721962      1.659029      5.424530
  H      -6.155909      0.691879      6.847339
  H      -7.751754      1.819248      5.155987
  H     -10.518106      3.121980      3.646004
  N      -1.274382      2.198444      4.289679
  H      -0.759291      2.330888      3.417340
94
Coordinates from ORCA-job orca E -6660.539644723814
  N      -2.209842     -0.205229      5.299628
  Mo     -2.499620      1.821270      5.478017
  N      -4.141302      1.285634      6.632078
  C      -3.745547      0.924633      7.984854
  C      -2.332798      0.355310      8.057018
  N      -1.352087      1.175607      7.266634
  C      -0.256780      0.325960      6.716861
  C      -0.829567     -0.592023      5.597283
  C      -0.854763      2.349195      8.069811
  C      -1.062241      3.635434      7.271417
  N      -2.317483      3.465259      6.601461
  H      -0.191014     -0.475025      4.703466
  H      -0.777488     -1.647038      5.909814
  H       0.494158      1.014360      6.311776
  H       0.200540     -0.249197      7.540137
  H      -1.067020      4.501871      7.956290
  H      -0.217694      3.775534      6.557616
  H      -1.468845      2.397764      8.978798
  H       0.190765      2.173639      8.360366
  H      -4.427070      0.172101      8.431334
  H      -3.797845      1.823660      8.629077
  H      -2.315525     -0.661887      7.658299
  H      -1.989607      0.312290      9.103631
  C      -4.145364      2.847198     -0.863888
  C      -5.258479      2.187502     -0.089743
  O      -6.426819      2.339683     -0.433645
  C      -4.953726      1.333690      1.117487
  C      -6.064748      0.849716      1.815174
  C      -5.942485      0.051462      2.956812
  O      -7.059676     -0.391618      3.560491
  C      -4.644870     -0.263669      3.447711
  C      -4.513453     -1.013041      4.683359
  O      -5.528863     -1.484771      5.253559
  C      -3.166172     -1.294292      5.338842
  C      -3.524114      0.203894      2.733975
  C      -3.659126      0.985472      1.592532
  O      -2.537844      1.429484      0.940525
  C      -9.208372      8.250115      3.939619
  C      -8.698057      7.002748      3.257377
  O      -9.382314      6.507504      2.309211
  C      -7.482248      6.368839      3.700494
  C      -6.707637      6.888870      4.770049
  C      -5.581167      6.244838      5.240141
  O      -4.843175      6.768846      6.272060
  C      -5.165448      4.995313      4.667873
  C      -4.086459      4.225055      5.174853
  O      -3.818298      3.072388      4.597155
  C      -3.161450      4.599619      6.304400
  C      -5.919537      4.500783      3.570762
  C      -7.042574      5.154534      3.085701
  O      -7.735715      4.627581      2.058593
  C     -11.890495      4.817728      4.200984
  C     -11.025092      5.304689      5.338628
  O     -11.334682      6.345909      5.919339
  C      -9.792199      4.552772      5.732986
  C      -9.071549      5.096131      6.808523
  C      -7.895396      4.525587      7.285816
  O      -7.249836      5.117049      8.311868
  C      -7.390754      3.340277      6.663255
  C      -6.110685      2.784721      7.122294
  O      -5.512102      3.292863      8.102996
  C      -5.538864      1.552221      6.420924
  C      -8.117257      2.792955      5.591316
  C      -9.292833      3.369980      5.118317
  O      -9.870062      2.722076      4.064146
  H      -3.530380      3.475005     -0.203448
  H      -4.586040      3.448388     -1.666009
  H      -3.463998      2.091927     -1.281637
  H      -7.057096      1.108868      1.445321
  H      -6.728943     -1.003060      4.294263
  H      -3.444296     -1.664848      6.345665
  H      -2.710003     -2.164796      4.814967
  H      -2.528589     -0.013154      3.122961
  H      -1.765142      1.091904      1.427427
  H      -9.489710      8.027098      4.981089
  H      -8.445709      9.042834      3.968538
  H     -10.092520      8.613318      3.406598
  H      -7.019523      7.815230      5.255090
  H      -5.336431      7.522049      6.643571
  H      -2.575427      5.492093      6.000061
  H      -3.751667      4.921068      7.184664
  H      -5.626792      3.557426      3.111105
  H      -8.512391      5.272143      1.919606
  H     -11.342776      4.855257      3.242903
  H     -12.252443      3.791846      4.376105
  H     -12.753009      5.487853      4.111577
  H      -9.454266      6.005196      7.272926
  H      -6.434515      4.545994      8.468179
  H      -5.726081      1.660991      5.342922
  H      -6.167363      0.695937      6.749056
  H      -7.769054      1.898826      5.073826
  H     -10.541673      3.286787      3.642749
  N      -1.203998      2.129883      4.260298
  H      -0.652734      2.241563      3.405961
94
Coordinates from ORCA-job orca E -6660.537749434699
  N      -2.164450     -0.240995      5.307856
  Mo     -2.427830      1.777384      5.470942
  N      -4.086138      1.250754      6.611782
  C      -3.719326      0.902351      7.970332
  C      -2.306619      0.334264      8.056711
  N      -1.313437      1.139287      7.274087
  C      -0.219677      0.272691      6.741073
  C      -0.792596     -0.644780      5.622479
  C      -0.814271      2.311470      8.066649
  C      -0.997375      3.593587      7.252735
  N      -2.245802      3.426828      6.568551
  H      -0.148768     -0.538095      4.730949
  H      -0.758441     -1.697956      5.939148
  H       0.540826      0.951385      6.340487
  H       0.220859     -0.304456      7.571620
  H      -1.003357      4.467882      7.925480
  H      -0.146272      3.714929      6.544428
  H      -1.434969      2.370986      8.969051
  H       0.227132      2.130141      8.366995
  H      -4.411737      0.149631      8.402294
  H      -3.793355      1.803002      8.606889
  H      -2.282290     -0.682855      7.663227
  H      -1.978245      0.295226      9.108288
  C      -4.644381      3.269321     -0.420496
  C      -5.686861      2.503555      0.350398
  O      -6.876762      2.633061      0.084710
  C      -5.278248      1.572005      1.467846
  C      -6.322745      0.993765      2.192174
  C      -6.096738      0.117016      3.255275
  O      -7.164323     -0.409244      3.884814
  C      -4.753460     -0.182286      3.634808
  C      -4.509747     -1.028053      4.801908
  O      -5.460686     -1.612030      5.373891
  C      -3.121047     -1.313076      5.359732
  C      -3.701602      0.385309      2.887754
  C      -3.944119      1.244664      1.826593
  O      -2.887347      1.786850      1.137674
  C      -9.093672      8.212350      3.869038
  C      -8.592549      6.964069      3.185502
  O      -9.280373      6.472043      2.243545
  C      -7.374933      6.328545      3.628414
  C      -6.601302      6.853159      4.693425
  C      -5.480417      6.207956      5.164237
  O      -4.741431      6.732508      6.194116
  C      -5.069338      4.953117      4.598135
  C      -3.995417      4.187224      5.123309
  O      -3.719286      3.027179      4.566856
  C      -3.077656      4.563400      6.258391
  C      -5.818467      4.449988      3.501513
  C      -6.939576      5.109353      3.015019
  O      -7.631939      4.579513      1.989450
  C     -11.774373      4.648407      3.884312
  C     -10.941818      5.169723      5.034148
  O     -11.269061      6.224423      5.575486
  C      -9.713758      4.438671      5.486596
  C      -9.031615      5.022943      6.565027
  C      -7.865041      4.481597      7.095201
  O      -7.251732      5.104640      8.123190
  C      -7.330927      3.289805      6.524616
  C      -6.061139      2.762265      7.031626
  O      -5.494913      3.299366      8.013097
  C      -5.470366      1.516466      6.373469
  C      -8.019655      2.698303      5.449408
  C      -9.186414      3.243613      4.925716
  O      -9.724699      2.552175      3.878166
  H      -4.020778      3.866260      0.258750
  H      -5.151461      3.915702     -1.144136
  H      -3.959519      2.581961     -0.934977
  H      -7.345075      1.240904      1.908345
  H      -6.777597     -1.056577      4.555117
  H      -3.348019     -1.736277      6.362369
  H      -2.702974     -2.160381      4.771469
  H      -2.675425      0.182974      3.193838
  H      -2.073711      1.442465      1.547717
  H      -9.373765      7.985433      4.909092
  H      -8.325206      8.996719      3.890276
  H      -9.979406      8.580755      3.342401
  H      -6.908486      7.781273      5.175746
  H      -5.234112      7.486212      6.564593
  H      -2.474441      5.444482      5.954927
  H      -3.667761      4.889549      7.135337
  H      -5.529173      3.504078      3.047418
  H      -8.406225      5.232815      1.848652
  H     -11.190879      4.666905      2.948332
  H     -12.141153      3.628049      4.075205
  H     -12.633619      5.313156      3.747263
  H      -9.438517      5.940836      6.987725
  H      -6.435955      4.540943      8.314699
  H      -5.623898      1.615949      5.291048
  H      -6.104527      0.661729      6.697352
  H      -7.645926      1.794478      4.972938
  H     -10.396040      3.094290      3.429593
  N      -1.114543      2.076037      4.284249
  H      -0.546978      2.168409      3.439396
94
Coordinates from ORCA-job orca E -6660.534205080482
  N      -2.165488     -0.118994      5.330681
  Mo     -2.423430      1.887566      5.536426
  N      -4.087515      1.319882      6.650127
  C      -3.750576      0.937307      7.998706
  C      -2.330871      0.376266      8.070603
  N      -1.329240      1.201047      7.328365
  C      -0.231969      0.340304      6.792689
  C      -0.808646     -0.542346      5.654998
  C      -0.831813      2.339127      8.150639
  C      -0.988532      3.644188      7.364395
  N      -2.233652      3.500695      6.671389
  H      -0.157567     -0.426470      4.765635
  H      -0.791716     -1.601120      5.949747
  H       0.540462      1.016553      6.416010
  H       0.192914     -0.265371      7.610338
  H      -0.993921      4.499185      8.058985
  H      -0.135819      3.781097      6.663238
  H      -1.459736      2.377567      9.045836
  H       0.204992      2.142189      8.456101
  H      -4.454142      0.170885      8.389440
  H      -3.852455      1.815368      8.656765
  H      -2.287993     -0.620871      7.636464
  H      -2.019109      0.299124      9.124724
  C      -4.628247      2.614406     -1.009006
  C      -5.685190      1.948482     -0.175564
  O      -6.863038      2.001824     -0.502582
  C      -5.294943      1.212072      1.087524
  C      -6.339114      0.725865      1.870378
  C      -6.115054      0.022965      3.051736
  O      -7.198565     -0.423171      3.719878
  C      -4.758948     -0.193469      3.487907
  C      -4.505472     -0.930454      4.759383
  O      -5.436047     -1.514874      5.345382
  C      -3.123352     -1.161158      5.361567
  C      -3.714067      0.295753      2.673734
  C      -3.963069      0.985224      1.504345
  O      -2.919421      1.455662      0.738051
  C      -9.111203      8.377566      4.305465
  C      -8.628293      7.173950      3.547509
  O      -9.334938      6.732779      2.608144
  C      -7.386786      6.521206      3.929804
  C      -6.591724      6.996504      4.993749
  C      -5.464108      6.332678      5.402563
  O      -4.699640      6.803230      6.438370
  C      -5.068382      5.105319      4.769214
  C      -3.982709      4.312726      5.254729
  O      -3.707473      3.174904      4.668915
  C      -3.057585      4.642790      6.393577
  C      -5.833182      4.642419      3.667538
  C      -6.965837      5.329077      3.242833
  O      -7.673865      4.840320      2.211308
  C     -11.713292      4.623758      3.741166
  C     -10.905716      5.129479      4.924083
  O     -11.237502      6.180543      5.463511
  C      -9.687225      4.403438      5.416360
  C      -9.053314      5.001006      6.516624
  C      -7.901174      4.484879      7.091288
  O      -7.326858      5.113992      8.141153
  C      -7.330274      3.310916      6.545589
  C      -6.073163      2.807768      7.079154
  O      -5.539854      3.346960      8.070155
  C      -5.454363      1.580185      6.412911
  C      -7.968918      2.698417      5.450478
  C      -9.123843      3.214792      4.881720
  O      -9.606609      2.495502      3.823607
  H      -4.050071      3.324947     -0.404449
  H      -5.117020      3.129878     -1.842176
  H      -3.908714      1.877549     -1.385055
  H      -7.359883      0.901655      1.536317
  H      -6.834714     -0.936996      4.505978
  H      -3.370134     -1.560709      6.374638
  H      -2.707209     -2.021034      4.801719
  H      -2.685827      0.156024      3.000255
  H      -2.096693      1.198322      1.194805
  H      -9.368153      8.090050      5.335524
  H      -8.340641      9.154628      4.339764
  H     -10.012153      8.771360      3.823166
  H      -6.885492      7.898516      5.529510
  H      -5.178439      7.541794      6.855431
  H      -2.448305      5.530128      6.118485
  H      -3.636962      4.934631      7.285449
  H      -5.555611      3.718286      3.168114
  H      -8.453621      5.507320      2.124130
  H     -11.088891      4.658615      2.833277
  H     -12.092543      3.604774      3.907001
  H     -12.563881      5.291886      3.579593
  H      -9.490859      5.912463      6.918758
  H      -6.511421      4.544390      8.353773
  H      -5.581634      1.701106      5.333750
  H      -6.079508      0.705507      6.706069
  H      -7.558618      1.803293      4.998822
  H     -10.274317      3.019040      3.352673
  N      -1.117418      2.223204      4.389099
  H      -0.544326      2.345420      3.553903
94
Coordinates from ORCA-job orca E -6660.538474332709
  N      -2.146699     -0.130224      5.289791
  Mo     -2.454569      1.896088      5.495113
  N      -4.129059      1.330033      6.586293
  C      -3.781501      0.937665      7.946703
  C      -2.366822      0.374482      8.056805
  N      -1.363388      1.215378      7.315515
  C      -0.248116      0.378899      6.794066
  C      -0.779682     -0.514943      5.641723
  C      -0.888056      2.369524      8.157631
  C      -1.066202      3.668427      7.379149
  N      -2.299639      3.511715      6.669197
  H      -0.110099     -0.380807      4.772532
  H      -0.737496     -1.575876      5.937280
  H       0.518561      1.072612      6.428293
  H       0.178448     -0.213682      7.621485
  H      -1.091526      4.519043      8.084058
  H      -0.203648      3.825628      6.690833
  H      -1.527413      2.402915      9.049799
  H       0.148786      2.186449      8.475557
  H      -4.474705      0.168790      8.343839
  H      -3.870702      1.820206      8.610818
  H      -2.327231     -0.634933      7.638737
  H      -2.061630      0.309345      9.113896
  C      -4.368953      2.448782     -1.163212
  C      -5.412141      1.709165     -0.363708
  O      -6.576336      1.677509     -0.750700
  C      -5.050571      1.007384      0.925246
  C      -6.122585      0.465880      1.644482
  C      -5.946420     -0.223522      2.849128
  O      -7.022726     -0.743951      3.467258
  C      -4.636418     -0.368830      3.382266
  C      -4.451352     -1.071597      4.644569
  O      -5.411906     -1.676685      5.177963
  C      -3.085170     -1.237356      5.301261
  C      -3.555496      0.165230      2.655138
  C      -3.740550      0.844107      1.454841
  O      -2.656426      1.354379      0.788202
  C      -9.167041      8.413553      4.219890
  C      -8.658268      7.202078      3.477636
  O      -9.341931      6.748892      2.510007
  C      -7.435926      6.547747      3.885090
  C      -6.648213      7.012392      4.967228
  C      -5.520229      6.339540      5.395917
  O      -4.769838      6.809446      6.445550
  C      -5.117020      5.115938      4.761976
  C      -4.039878      4.312854      5.235228
  O      -3.759984      3.181385      4.619676
  C      -3.139395      4.649616      6.390654
  C      -5.883266      4.678348      3.650846
  C      -7.008589      5.361455      3.210988
  O      -7.719642      4.885244      2.173451
  C     -11.860274      4.865734      4.104826
  C     -11.020524      5.338838      5.269736
  O     -11.350750      6.364773      5.867652
  C      -9.790559      4.586969      5.673420
  C      -9.088782      5.112974      6.771064
  C      -7.916930      4.541720      7.254901
  O      -7.294643      5.121189      8.304661
  C      -7.392985      3.370691      6.614918
  C      -6.114059      2.809814      7.072992
  O      -5.524519      3.295719      8.069940
  C      -5.526227      1.594050      6.350713
  C      -8.102543      2.839080      5.525236
  C      -9.275977      3.417503      5.045397
  O      -9.836822      2.783928      3.972831
  H      -3.867178      3.207109     -0.543947
  H      -4.857724      2.919538     -2.023246
  H      -3.578679      1.762423     -1.501645
  H      -7.127674      0.584753      1.237106
  H      -6.646872     -1.247502      4.256984
  H      -3.319724     -1.631044      6.311183
  H      -2.619793     -2.089943      4.756320
  H      -2.550732      0.074686      3.072985
  H      -1.863150      1.143247      1.313008
  H      -9.448053      8.139231      5.249994
  H      -8.404628      9.205757      4.282980
  H     -10.053742      8.798779      3.705803
  H      -6.950691      7.917574      5.498590
  H      -5.257644      7.544029      6.860760
  H      -2.550701      5.554226      6.128066
  H      -3.747426      4.936865      7.270068
  H      -5.602145      3.753942      3.148764
  H      -8.495501      5.536885      2.078581
  H     -11.289127      4.927657      3.161043
  H     -12.216711      3.833135      4.253185
  H     -12.726799      5.530184      4.007990
  H      -9.484288      6.011026      7.246842
  H      -6.478237      4.550180      8.466397
  H      -5.688337      1.731786      5.271646
  H      -6.158823      0.727571      6.643588
  H      -7.742689      1.955501      4.998715
  H     -10.513610      3.349750      3.559612
  N      -1.106797      2.238295      4.335520
  H      -0.509509      2.361111      3.513706
94
Coordinates from ORCA-job orca E -6660.539428072603
  N      -2.230015     -0.187037      5.280114
  Mo     -2.468117      1.838627      5.473467
  N      -4.117334      1.282428      6.617627
  C      -3.747042      0.921210      7.979259
  C      -2.331894      0.346251      8.045417
  N      -1.344793      1.164007      7.264442
  C      -0.266807      0.288558      6.701858
  C      -0.864140     -0.612904      5.580204
  C      -0.813499      2.314868      8.068692
  C      -0.973310      3.604614      7.265605
  N      -2.233013      3.468053      6.591332
  H      -0.230618     -0.507141      4.680497
  H      -0.845374     -1.671094      5.886037
  H       0.494955      0.962264      6.293116
  H       0.178223     -0.310200      7.514037
  H      -0.957242      4.472673      7.947421
  H      -0.136233      3.716728      6.539756
  H      -1.419408      2.378403      8.981436
  H       0.230153      2.116578      8.354163
  H      -4.443254      0.161472      8.391953
  H      -3.835156      1.815968      8.625017
  H      -2.306397     -0.660960      7.625010
  H      -1.999674      0.273891      9.093979
  C      -4.273891      2.754299     -0.934842
  C      -5.368292      2.139388     -0.101352
  O      -6.542945      2.253754     -0.441676
  C      -5.045912      1.376083      1.165783
  C      -6.148844      0.971149      1.925412
  C      -6.011982      0.237988      3.107175
  O      -7.120068     -0.144264      3.771616
  C      -4.711368     -0.101930      3.560589
  C      -4.572600     -0.890373      4.781450
  O      -5.580655     -1.389620      5.331154
  C      -3.210061     -1.241148      5.350950
  C      -3.600942      0.296188      2.798836
  C      -3.745288      1.028158      1.625706
  O      -2.632922      1.407501      0.914448
  C      -9.172081      8.272909      4.069990
  C      -8.684557      7.022864      3.383307
  O      -9.380199      6.517194      2.450423
  C      -7.443938      6.404737      3.801066
  C      -6.652356      6.937983      4.847074
  C      -5.509334      6.304691      5.293503
  O      -4.752852      6.831270      6.311027
  C      -5.097872      5.060191      4.711123
  C      -4.009392      4.284796      5.203613
  O      -3.758459      3.134065      4.620045
  C      -3.061821      4.626431      6.327417
  C      -5.868189      4.546237      3.634869
  C      -7.010923      5.190147      3.178007
  O      -7.720874      4.642700      2.171143
  C     -11.848928      4.676117      4.014196
  C     -11.020718      5.205931      5.164100
  O     -11.348997      6.264196      5.700801
  C      -9.787868      4.475732      5.612229
  C      -9.080494      5.060929      6.674460
  C      -7.903583      4.515857      7.179561
  O      -7.264783      5.147685      8.189284
  C      -7.387021      3.313003      6.601023
  C      -6.099172      2.782907      7.066821
  O      -5.496413      3.323746      8.028483
  C      -5.515898      1.535583      6.395620
  C      -8.106441      2.718485      5.549502
  C      -9.281008      3.273361      5.047318
  O      -9.861735      2.576857      4.023895
  H      -3.661798      3.438202     -0.329918
  H      -4.735453      3.294896     -1.768492
  H      -3.590586      1.981366     -1.312663
  H      -7.145521      1.231339      1.567965
  H      -6.780853     -0.691459      4.545126
  H      -3.443622     -1.660467      6.351270
  H      -2.835233     -2.099520      4.748074
  H      -2.598278      0.048059      3.158766
  H      -1.856024      1.069795      1.395595
  H      -9.440982      8.042915      5.112883
  H      -8.401698      9.057327      4.070633
  H     -10.068110      8.637175      3.556778
  H      -6.960666      7.862640      5.339223
  H      -5.240516      7.584957      6.689759
  H      -2.450591      5.503040      6.024538
  H      -3.618929      4.934300      7.231572
  H      -5.580585      3.599384      3.178465
  H      -8.517089      5.275910      2.055632
  H     -11.249699      4.709095      3.087560
  H     -12.207763      3.651761      4.200731
  H     -12.711937      5.334844      3.869152
  H      -9.472629      5.984134      7.101275
  H      -6.450990      4.572175      8.368240
  H      -5.671025      1.645361      5.312468
  H      -6.143852      0.676244      6.719875
  H      -7.750152      1.807352      5.072216
  H     -10.541282      3.130688      3.597883
  N      -1.177504      2.133016      4.259825
  H      -0.626207      2.239888      3.404855
94
Coordinates from ORCA-job orca E -6660.540352884808
  N      -2.165897     -0.183205      5.298062
  Mo     -2.438502      1.841592      5.491910
  N      -4.108918      1.292361      6.610802
  C      -3.757391      0.910966      7.965416
  C      -2.343762      0.343809      8.053756
  N      -1.340937      1.163995      7.298461
  C      -0.242419      0.300398      6.771200
  C      -0.806026     -0.598248      5.633468
  C      -0.845823      2.314353      8.122455
  C      -1.006700      3.612221      7.327396
  N      -2.248420      3.466750      6.628521
  H      -0.144332     -0.494639      4.753010
  H      -0.786753     -1.654793      5.941574
  H       0.533462      0.974406      6.393616
  H       0.179948     -0.294510      7.598630
  H      -1.015251      4.472245      8.018009
  H      -0.146921      3.746539      6.633206
  H      -1.479558      2.361741      9.015298
  H       0.189278      2.118720      8.435492
  H      -4.455424      0.149882      8.372770
  H      -3.839293      1.795138      8.619269
  H      -2.311240     -0.663339      7.637880
  H      -2.027007      0.282276      9.107463
  C      -4.468434      2.822851     -0.863449
  C      -5.542284      2.120094     -0.079068
  O      -6.714235      2.177278     -0.434358
  C      -5.179138      1.334859      1.157718
  C      -6.243447      0.834543      1.907115
  C      -6.048818      0.077880      3.062451
  O      -7.137614     -0.394580      3.700079
  C      -4.712479     -0.176074      3.512851
  C      -4.499990     -0.943459      4.752498
  O      -5.469770     -1.454646      5.355286
  C      -3.132333     -1.236689      5.348272
  C      -3.642697      0.315832      2.735937
  C      -3.857897      1.062501      1.588685
  O      -2.793387      1.545763      0.867811
  C      -9.121564      8.274123      4.043170
  C      -8.630971      7.044014      3.327845
  O      -9.337628      6.568526      2.394712
  C      -7.398068      6.407389      3.741963
  C      -6.624214      6.926287      4.806983
  C      -5.496520      6.290110      5.269103
  O      -4.762267      6.814915      6.301615
  C      -5.074587      5.046360      4.689144
  C      -3.995785      4.268511      5.198819
  O      -3.726460      3.127824      4.610920
  C      -3.079721      4.609655      6.344462
  C      -5.818954      4.546741      3.588330
  C      -6.950191      5.195215      3.110917
  O      -7.628235      4.655804      2.081958
  C     -11.848158      4.735900      4.026995
  C     -10.984937      5.220906      5.172210
  O     -11.290311      6.266834      5.739957
  C      -9.752478      4.477857      5.595024
  C      -9.058456      5.049890      6.673520
  C      -7.884578      4.507411      7.181587
  O      -7.250253      5.120400      8.203980
  C      -7.359253      3.325305      6.594600
  C      -6.085280      2.799939      7.078338
  O      -5.512912      3.335297      8.054115
  C      -5.489937      1.572756      6.386715
  C      -8.056464      2.741748      5.523073
  C      -9.227178      3.289951      5.013186
  O      -9.763830      2.602677      3.961715
  H      -3.902538      3.509400     -0.218833
  H      -4.939634      3.369716     -1.686402
  H      -3.738311      2.100706     -1.252138
  H      -7.256249      1.038056      1.562591
  H      -6.773504     -0.991906      4.430849
  H      -3.363830     -1.626216      6.362427
  H      -2.728884     -2.107978      4.788850
  H      -2.623462      0.136446      3.072866
  H      -1.980920      1.264419      1.327109
  H      -9.380171      8.026732      5.083984
  H      -8.355573      9.059323      4.064389
  H     -10.018810      8.649156      3.540041
  H      -6.940196      7.845442      5.300934
  H      -5.258365      7.566847      6.671750
  H      -2.481336      5.502981      6.066340
  H      -3.671291      4.910539      7.227945
  H      -5.519547      3.606406      3.128633
  H      -8.420295      5.294735      1.945875
  H     -11.278877      4.771010      3.081957
  H     -12.224764      3.716274      4.199965
  H     -12.701278      5.413329      3.919735
  H      -9.461007      5.962221      7.111844
  H      -6.432455      4.548707      8.370034
  H      -5.644905      1.694713      5.307918
  H      -6.124851      0.710477      6.689827
  H      -7.684183      1.842189      5.038304
  H     -10.432016      3.147058      3.514288
  N      -1.131883      2.141840      4.321873
  H      -0.552502      2.245672      3.487470
94
Coordinates from ORCA-job orca E -6660.540809063661
  N      -2.100604     -0.153992      5.296797
  Mo     -2.401104      1.869750      5.500952
  N      -4.094698      1.310733      6.574275
  C      -3.775426      0.922778      7.938453
  C      -2.367153      0.353829      8.066200
  N      -1.351510      1.188274      7.341227
  C      -0.228817      0.348319      6.837086
  C      -0.741890     -0.545938      5.675737
  C      -0.888455      2.338963      8.187573
  C      -1.032851      3.637943      7.398005
  N      -2.248295      3.491371      6.654258
  H      -0.055567     -0.415981      4.819344
  H      -0.711637     -1.605781      5.971823
  H       0.542490      1.041744      6.483684
  H       0.183742     -0.244689      7.671136
  H      -1.068258      4.494496      8.093343
  H      -0.151846      3.778010      6.731189
  H      -1.549714      2.380025      9.062098
  H       0.138071      2.147800      8.531356
  H      -4.480822      0.157567      8.323058
  H      -3.872553      1.806240      8.596184
  H      -2.325290     -0.653001      7.647492
  H      -2.077300      0.284837      9.127445
  C      -4.720711      2.740482     -0.899753
  C      -5.706226      1.909897     -0.119671
  O      -6.879815      1.850875     -0.470424
  C      -5.271236      1.167648      1.120734
  C      -6.292446      0.571947      1.865104
  C      -6.041740     -0.162036      3.026546
  O      -7.086081     -0.731846      3.657609
  C      -4.696043     -0.301720      3.488981
  C      -4.423618     -1.069480      4.707693
  O      -5.337349     -1.732441      5.255310
  C      -3.030631     -1.258121      5.296217
  C      -3.666785      0.284473      2.722576
  C      -3.934024      1.013136      1.571142
  O      -2.901290      1.587946      0.875511
  C      -9.106157      8.339051      4.107259
  C      -8.589087      7.117726      3.388086
  O      -9.258973      6.653625      2.420613
  C      -7.362502      6.481156      3.806206
  C      -6.592435      6.956475      4.895920
  C      -5.465407      6.296757      5.336201
  O      -4.733901      6.767646      6.397260
  C      -5.041497      5.079765      4.705665
  C      -3.967908      4.290170      5.202147
  O      -3.677536      3.156973      4.601455
  C      -3.084639      4.629073      6.370149
  C      -5.790397      4.627358      3.587253
  C      -6.918654      5.298140      3.136876
  O      -7.616858      4.814625      2.093555
  C     -11.771557      4.821642      3.935325
  C     -10.962875      5.273966      5.130749
  O     -11.304187      6.294070      5.728055
  C      -9.738540      4.524818      5.559835
  C      -9.062722      5.067682      6.664513
  C      -7.893297      4.515690      7.174784
  O      -7.291971      5.109073      8.227932
  C      -7.349424      3.348005      6.557849
  C      -6.068936      2.810653      7.029408
  O      -5.492984      3.312276      8.022684
  C      -5.476291      1.592974      6.319385
  C      -8.035672      2.793545      5.464043
  C      -9.202536      3.353847      4.954321
  O      -9.737924      2.691283      3.886814
  H      -4.234586      3.481640     -0.249310
  H      -5.254864      3.240028     -1.714915
  H      -3.913703      2.111819     -1.301061
  H      -7.317438      0.680664      1.510703
  H      -6.672194     -1.278368      4.400767
  H      -3.228212     -1.711501      6.290803
  H      -2.579008     -2.076161      4.690351
  H      -2.640497      0.199492      3.077712
  H      -2.076094      1.368713      1.345051
  H      -9.404660      8.075885      5.134120
  H      -8.342863      9.127394      4.171579
  H      -9.984176      8.721247      3.576692
  H      -6.910308      7.855698      5.425030
  H      -5.229560      7.501088      6.803490
  H      -2.489060      5.530417      6.113324
  H      -3.701091      4.915226      7.243706
  H      -5.496478      3.704057      3.092304
  H      -8.401064      5.457096      2.001117
  H     -11.172530      4.906680      3.011660
  H     -12.130832      3.786996      4.051720
  H     -12.634832      5.487330      3.826967
  H      -9.475813      5.966045      7.122918
  H      -6.473027      4.546797      8.407652
  H      -5.612026      1.742762      5.239803
  H      -6.122519      0.731535      6.594481
  H      -7.657038      1.907710      4.956775
  H     -10.416413      3.238123      3.455380
  N      -1.040260      2.186112      4.358713
  H      -0.427745      2.288808      3.546711
94
Coordinates from ORCA-job orca E -6660.542192690596
  N      -2.150420     -0.194936      5.271930
  Mo     -2.435309      1.831354      5.469524
  N      -4.106212      1.264188      6.574048
  C      -3.762033      0.875797      7.933496
  C      -2.344197      0.320487      8.034344
  N      -1.346175      1.156153      7.286188
  C      -0.238459      0.304685      6.758996
  C      -0.786626     -0.596478      5.615768
  C      -0.862532      2.309566      8.118278
  C      -1.018110      3.604485      7.322778
  N      -2.252027      3.457318      6.608602
  H      -0.121765     -0.483449      4.740084
  H      -0.760099     -1.654376      5.921495
  H       0.531530      0.989583      6.385706
  H       0.185412     -0.290049      7.585854
  H      -1.036222      4.465391      8.013548
  H      -0.153215      3.738458      6.633940
  H      -1.505450      2.355943      9.006319
  H       0.171346      2.119608      8.441232
  H      -4.455312      0.102157      8.323856
  H      -3.863646      1.757404      8.594607
  H      -2.298571     -0.686958      7.615482
  H      -2.035055      0.255318      9.090336
  C      -4.555612      2.937864     -0.748975
  C      -5.580793      2.142356      0.017175
  O      -6.754011      2.135623     -0.343787
  C      -5.185225      1.337980      1.234867
  C      -6.242542      0.797305      1.973779
  C      -6.034986      0.023783      3.118683
  O      -7.104627     -0.461946      3.777398
  C      -4.705251     -0.218337      3.559637
  C      -4.490443     -0.999553      4.772218
  O      -5.460994     -1.534780      5.360051
  C      -3.106751     -1.273653      5.337651
  C      -3.638932      0.305734      2.806676
  C      -3.856883      1.081355      1.673966
  O      -2.787923      1.599508      0.987094
  C      -9.127627      8.288615      3.966028
  C      -8.607698      7.050980      3.277819
  O      -9.288163      6.542673      2.336862
  C      -7.382757      6.424614      3.720495
  C      -6.611870      6.935157      4.794300
  C      -5.485284      6.286178      5.258664
  O      -4.744044      6.796924      6.295306
  C      -5.071152      5.043607      4.672229
  C      -3.995982      4.260455      5.179010
  O      -3.720979      3.119412      4.586874
  C      -3.087409      4.602343      6.330606
  C      -5.817478      4.558958      3.565629
  C      -6.941548      5.219453      3.089751
  O      -7.631854      4.705324      2.053804
  C     -11.826150      4.710579      4.019649
  C     -10.978681      5.239589      5.154594
  O     -11.305303      6.289660      5.709109
  C      -9.746290      4.504077      5.586497
  C      -9.046059      5.069037      6.664056
  C      -7.873968      4.514477      7.168297
  O      -7.244591      5.129022      8.192877
  C      -7.355661      3.321495      6.573393
  C      -6.079026      2.772726      7.048249
  O      -5.481705      3.293124      8.022585
  C      -5.494230      1.548548      6.342065
  C      -8.064427      2.751065      5.501025
  C      -9.233984      3.315424      4.998931
  O      -9.794355      2.650212      3.944396
  H      -4.029897      3.637780     -0.083962
  H      -5.066237      3.482951     -1.550313
  H      -3.784228      2.277053     -1.167693
  H      -7.260490      0.992847      1.635694
  H      -6.714951     -1.027533      4.516104
  H      -3.311698     -1.685299      6.347521
  H      -2.700897     -2.129691      4.751649
  H      -2.616445      0.128251      3.149564
  H      -1.979982      1.323513      1.456148
  H      -9.408835      8.053363      5.004084
  H      -8.371468      9.086470      3.992028
  H     -10.018142      8.644028      3.437631
  H      -6.924451      7.855986      5.289876
  H      -5.229867      7.554383      6.668676
  H      -2.488883      5.497744      6.059059
  H      -3.683819      4.895127      7.215358
  H      -5.524087      3.619580      3.099460
  H      -8.414235      5.348668      1.933475
  H     -11.248300      4.726124      3.079125
  H     -12.188873      3.689506      4.218386
  H     -12.687458      5.374421      3.887241
  H      -9.441672      5.983095      7.106795
  H      -6.428454      4.559191      8.368194
  H      -5.643763      1.687230      5.262132
  H      -6.137269      0.687616      6.630794
  H      -7.706321      1.847449      5.010672
  H     -10.461418      3.212885      3.511003
  N      -1.108110      2.136434      4.293537
  H      -0.514594      2.237660      3.466691
94
Coordinates from ORCA-job orca E -6660.542358498094
  N      -2.116010     -0.208524      5.282665
  Mo     -2.390571      1.816626      5.471352
  N      -4.078076      1.263320      6.564924
  C      -3.754041      0.878738      7.927602
  C      -2.340341      0.320176      8.044559
  N      -1.329907      1.144352      7.303572
  C      -0.220307      0.282221      6.798194
  C      -0.761470     -0.621808      5.653408
  C      -0.854897      2.299237      8.135125
  C      -0.987851      3.592056      7.329748
  N      -2.209344      3.449910      6.594834
  H      -0.082226     -0.522196      4.787150
  H      -0.749276     -1.677282      5.965889
  H       0.560342      0.958248      6.432743
  H       0.187275     -0.309443      7.635435
  H      -1.011616      4.457001      8.014285
  H      -0.108770      3.716078      6.657672
  H      -1.515077      2.353757      9.009114
  H       0.170622      2.103042      8.479227
  H      -4.454944      0.109078      8.313444
  H      -3.858974      1.761400      8.583346
  H      -2.295436     -0.688584      7.633005
  H      -2.041030      0.260854      9.103778
  C      -4.768401      3.118139     -0.573899
  C      -5.759709      2.249678      0.153604
  O      -6.937287      2.228273     -0.189130
  C      -5.324338      1.428019      1.344016
  C      -6.349416      0.853814      2.098729
  C      -6.094981      0.063855      3.221086
  O      -7.142627     -0.467001      3.881012
  C      -4.743784     -0.161700      3.620932
  C      -4.476753     -0.972903      4.811639
  O      -5.413286     -1.577700      5.385047
  C      -3.079516     -1.272471      5.329675
  C      -3.711155      0.395729      2.841349
  C      -3.981284      1.189980      1.735679
  O      -2.948643      1.750280      1.025740
  C      -9.083794      8.219311      3.931121
  C      -8.583714      6.980574      3.233906
  O      -9.273606      6.501490      2.287004
  C      -7.352236      6.353075      3.663970
  C      -6.595221      6.875958      4.740927
  C      -5.464714      6.248051      5.214120
  O      -4.747257      6.771983      6.259591
  C      -5.024110      5.011472      4.633128
  C      -3.945281      4.243325      5.152835
  O      -3.660982      3.101701      4.569285
  C      -3.046011      4.590018      6.310429
  C      -5.754842      4.507876      3.525023
  C      -6.886881      5.147003      3.037153
  O      -7.549837      4.605580      1.998611
  C     -11.773036      4.730532      3.908372
  C     -10.953306      5.205823      5.087884
  O     -11.281966      6.242966      5.661410
  C      -9.722539      4.466315      5.521065
  C      -9.037315      5.032913      6.607592
  C      -7.864701      4.488825      7.119416
  O      -7.242516      5.097386      8.152146
  C      -7.331396      3.309816      6.526232
  C      -6.051435      2.787486      7.008767
  O      -5.481880      3.318208      7.990949
  C      -5.455456      1.561476      6.316908
  C      -8.024115      2.731042      5.448126
  C      -9.193125      3.282963      4.934981
  O      -9.733314      2.602962      3.880240
  H      -4.263646      3.800236      0.124690
  H      -5.302215      3.685427     -1.343482
  H      -3.976954      2.507385     -1.028693
  H      -7.378957      1.031418      1.789358
  H      -6.729247     -1.062882      4.584049
  H      -3.267486     -1.720880      6.328257
  H      -2.694048     -2.112607      4.708737
  H      -2.676865      0.234595      3.148115
  H      -2.119562      1.482223      1.462038
  H      -9.372682      7.978753      4.965886
  H      -8.312785      9.000676      3.968078
  H      -9.965397      8.597267      3.403350
  H      -6.926185      7.790853      5.234354
  H      -5.252789      7.519164      6.627037
  H      -2.449065      5.487508      6.043344
  H      -3.649723      4.881798      7.189594
  H      -5.443041      3.570215      3.067247
  H      -8.348467      5.233033      1.858622
  H     -11.174801      4.792167      2.982740
  H     -12.138482      3.701726      4.050052
  H     -12.632301      5.398507      3.787457
  H      -9.445530      5.941292      7.049747
  H      -6.425535      4.529813      8.326655
  H      -5.586945      1.701286      5.235694
  H      -6.107197      0.702963      6.593917
  H      -7.651432      1.831896      4.962185
  H     -10.410136      3.147821      3.443429
  N      -1.051251      2.101312      4.320191
  H      -0.440829      2.182108      3.504483
94
Coordinates from ORCA-job orca E -6660.543028264869
  N      -2.101479     -0.179476      5.285905
  Mo     -2.379872      1.849403      5.482628
  N      -4.073125      1.288370      6.558177
  C      -3.754653      0.892478      7.920808
  C      -2.339324      0.336134      8.055965
  N      -1.324825      1.161603      7.317857
  C      -0.212394      0.307304      6.811207
  C      -0.745797     -0.585604      5.655699
  C      -0.841860      2.309756      8.156897
  C      -0.987264      3.608513      7.363397
  N      -2.213536      3.465769      6.637244
  H      -0.063353     -0.469557      4.793185
  H      -0.723979     -1.644881      5.955552
  H       0.565877      0.987976      6.448052
  H       0.202672     -0.285992      7.643715
  H      -1.008268      4.466242      8.057844
  H      -0.112966      3.744690      6.687443
  H      -1.489538      2.359858      9.040556
  H       0.188099      2.112951      8.487138
  H      -4.455413      0.121628      8.302044
  H      -3.861398      1.770942      8.583186
  H      -2.289509     -0.678077      7.656407
  H      -2.049997      0.288551      9.118063
  C      -4.860768      2.961524     -0.678924
  C      -5.810293      2.023566      0.017773
  O      -6.961671      1.893414     -0.383182
  C      -5.363847      1.260368      1.240649
  C      -6.372676      0.644517      1.984114
  C      -6.105294     -0.090196      3.140905
  O      -7.140938     -0.644351      3.799461
  C      -4.751320     -0.232001      3.581486
  C      -4.463185     -1.010992      4.792904
  O      -5.385047     -1.612321      5.391380
  C      -3.058563     -1.254921      5.328138
  C      -3.736427      0.380365      2.817192
  C      -4.023450      1.127495      1.683642
  O      -3.012424      1.745864      0.992175
  C      -9.068211      8.309860      4.023735
  C      -8.544694      7.097103      3.299561
  O      -9.210714      6.643522      2.326427
  C      -7.326214      6.448825      3.739953
  C      -6.573753      6.933966      4.836843
  C      -5.451264      6.283801      5.301421
  O      -4.728201      6.776133      6.358474
  C      -5.019563      5.058151      4.694396
  C      -3.942050      4.272125      5.196259
  O      -3.652693      3.146114      4.588249
  C      -3.054695      4.603601      6.364424
  C      -5.746869      4.592408      3.568645
  C      -6.866200      5.256214      3.087538
  O      -7.530080      4.750207      2.033443
  C     -11.754370      4.751492      3.858567
  C     -10.931700      5.221930      5.039207
  O     -11.284556      6.232464      5.645363
  C      -9.712405      4.472635      5.483735
  C      -9.042088      5.032434      6.583664
  C      -7.879764      4.485695      7.111619
  O      -7.277847      5.094012      8.157236
  C      -7.337005      3.308632      6.520475
  C      -6.059529      2.786466      7.008130
  O      -5.495930      3.309712      7.995633
  C      -5.452398      1.571810      6.305166
  C      -8.016069      2.733583      5.433595
  C      -9.177823      3.286430      4.904296
  O      -9.702613      2.604426      3.843607
  H      -4.442712      3.689455      0.031750
  H      -5.403215      3.476650     -1.478648
  H      -4.003513      2.411362     -1.091598
  H      -7.402266      0.751483      1.643038
  H      -6.713690     -1.182542      4.543295
  H      -3.230286     -1.694333      6.333135
  H      -2.657425     -2.090676      4.713621
  H      -2.704313      0.302394      3.159079
  H      -2.180339      1.566425      1.467335
  H      -9.377755      8.038153      5.045090
  H      -8.304798      9.096445      4.103821
  H      -9.939723      8.697858      3.485921
  H      -6.898325      7.842144      5.347550
  H      -5.233328      7.509168      6.754638
  H      -2.466246      5.510797      6.111147
  H      -3.668422      4.883826      7.240487
  H      -5.439799      3.664476      3.088971
  H      -8.314975      5.390815      1.902937
  H     -11.164724      4.819640      2.927025
  H     -12.112840      3.719378      3.997872
  H     -12.620287      5.413450      3.749177
  H      -9.454472      5.940455      7.023210
  H      -6.461518      4.529712      8.345116
  H      -5.590304      1.711888      5.224815
  H      -6.096318      0.708147      6.581966
  H      -7.640114      1.831949      4.954460
  H     -10.375726      3.143656      3.395699
  N      -1.024254      2.134620      4.342415
  H      -0.402453      2.213995      3.535208
94
Coordinates from ORCA-job orca E -6660.543458810502
  N      -2.067285     -0.173019      5.268207
  Mo     -2.379081      1.850600      5.481666
  N      -4.068741      1.255280      6.542947
  C      -3.762221      0.845481      7.902146
  C      -2.343095      0.305709      8.037013
  N      -1.336182      1.159180      7.323259
  C      -0.204500      0.330531      6.817071
  C      -0.708636     -0.560833      5.647906
  C      -0.892724      2.306357      8.184721
  C      -1.026180      3.609067      7.399844
  N      -2.229741      3.466399      6.636167
  H      -0.020093     -0.430485      4.794483
  H      -0.678108     -1.621865      5.941470
  H       0.566918      1.030742      6.477274
  H       0.203627     -0.267785      7.649401
  H      -1.074024      4.462683      8.097734
  H      -0.134332      3.753099      6.749002
  H      -1.572519      2.339893      9.045330
  H       0.127743      2.116326      8.546836
  H      -4.455798      0.055136      8.257890
  H      -3.890277      1.711859      8.577434
  H      -2.276307     -0.699679      7.617511
  H      -2.059974      0.240966      9.100204
  C      -5.015305      3.063399     -0.546286
  C      -5.916366      2.068962      0.137868
  O      -7.064159      1.893935     -0.258131
  C      -5.418400      1.270443      1.318442
  C      -6.399140      0.610895      2.063807
  C      -6.090850     -0.161571      3.186106
  O      -7.099329     -0.756176      3.851075
  C      -4.729069     -0.294480      3.588014
  C      -4.408551     -1.064018      4.787510
  O      -5.311199     -1.692504      5.395867
  C      -2.995151     -1.278047      5.302488
  C      -3.737987      0.337969      2.812639
  C      -4.062295      1.127878      1.716035
  O      -3.069034      1.768729      1.021239
  C      -9.045233      8.324521      3.929160
  C      -8.508415      7.094828      3.238527
  O      -9.158188      6.606327      2.268048
  C      -7.296127      6.462541      3.697546
  C      -6.554473      6.947349      4.803017
  C      -5.440809      6.288006      5.278931
  O      -4.731237      6.768983      6.350443
  C      -5.008734      5.061705      4.671108
  C      -3.944553      4.274061      5.187217
  O      -3.647917      3.144771      4.583908
  C      -3.071351      4.604190      6.366365
  C      -5.728416      4.602166      3.537099
  C      -6.839801      5.274409      3.049293
  O      -7.507418      4.790725      1.984374
  C     -11.713581      4.745261      3.846014
  C     -10.915258      5.233654      5.032972
  O     -11.253173      6.276561      5.592098
  C      -9.693546      4.491337      5.483911
  C      -9.024061      5.040988      6.588469
  C      -7.863351      4.482884      7.115191
  O      -7.264582      5.082692      8.165858
  C      -7.324204      3.303845      6.515181
  C      -6.047996      2.761823      7.002002
  O      -5.476098      3.266600      7.997616
  C      -5.446816      1.556014      6.283314
  C      -8.004849      2.745837      5.418335
  C      -9.160759      3.313910      4.892174
  O      -9.686917      2.661870      3.813439
  H      -4.605878      3.779212      0.180964
  H      -5.594216      3.587082     -1.314131
  H      -4.150442      2.558533     -0.997053
  H      -7.438515      0.713460      1.752505
  H      -6.643714     -1.309615      4.565020
  H      -3.146294     -1.738348      6.301069
  H      -2.574202     -2.095124      4.672138
  H      -2.692657      0.234694      3.111817
  H      -2.227171      1.572485      1.470287
  H      -9.364830      8.074026      4.952507
  H      -8.287030      9.116940      4.000908
  H      -9.912666      8.695601      3.374654
  H      -6.883143      7.853020      5.314137
  H      -5.229784      7.512971      6.733100
  H      -2.480618      5.514067      6.129639
  H      -3.695722      4.870606      7.240983
  H      -5.424158      3.673026      3.058828
  H      -8.286078      5.436490      1.862868
  H     -11.100613      4.784541      2.929141
  H     -12.086739      3.720134      3.997393
  H     -12.566435      5.416680      3.699418
  H      -9.434405      5.946514      7.034635
  H      -6.450012      4.517938      8.354575
  H      -5.570724      1.722605      5.204781
  H      -6.104153      0.692704      6.532176
  H      -7.632100      1.849469      4.926574
  H     -10.347589      3.223109      3.370669
  N      -1.016053      2.157947      4.343270
  H      -0.379072      2.245770      3.548205
94
Coordinates from ORCA-job orca E -6660.544572562400
  N      -2.070032     -0.193193      5.266367
  Mo     -2.371709      1.833297      5.473930
  N      -4.061116      1.238154      6.539138
  C      -3.751497      0.831681      7.899722
  C      -2.328863      0.298141      8.036704
  N      -1.323735      1.146461      7.313553
  C      -0.197833      0.308096      6.806517
  C      -0.712316     -0.586539      5.643238
  C      -0.866751      2.296176      8.164978
  C      -1.007786      3.596363      7.374248
  N      -2.220527      3.449920      6.625114
  H      -0.026272     -0.462327      4.786157
  H      -0.684610     -1.646952      5.939586
  H       0.575237      1.001694      6.456759
  H       0.213642     -0.287915      7.638781
  H      -1.047135      4.452974      8.069045
  H      -0.124165      3.737781      6.711781
  H      -1.532560      2.335152      9.036027
  H       0.159106      2.107742      8.512888
  H      -4.443490      0.041423      8.258478
  H      -3.883723      1.700004      8.571638
  H      -2.256720     -0.710916      7.626553
  H      -2.045854      0.243397      9.100320
  C      -5.083576      3.225909     -0.392492
  C      -5.950098      2.158277      0.221503
  O      -7.090884      1.969349     -0.188578
  C      -5.445967      1.338899      1.385808
  C      -6.422174      0.659241      2.118862
  C      -6.108958     -0.123643      3.232617
  O      -7.112919     -0.720717      3.902462
  C      -4.746489     -0.255788      3.629416
  C      -4.424495     -1.046337      4.816200
  O      -5.330901     -1.667429      5.424491
  C      -3.007552     -1.288587      5.307076
  C      -3.760080      0.398598      2.867396
  C      -4.089244      1.205449      1.784919
  O      -3.103370      1.874288      1.105002
  C      -9.031859      8.290769      3.847357
  C      -8.499637      7.055470      3.165604
  O      -9.144744      6.573035      2.189130
  C      -7.292581      6.417636      3.641754
  C      -6.561643      6.914550      4.748894
  C      -5.449716      6.264273      5.242288
  O      -4.746549      6.760892      6.311026
  C      -5.009627      5.033182      4.651970
  C      -3.941170      4.253192      5.176052
  O      -3.639524      3.126053      4.573252
  C      -3.068500      4.585537      6.356391
  C      -5.718093      4.557340      3.517875
  C      -6.826570      5.220217      3.010769
  O      -7.475335      4.715114      1.944322
  C     -11.689839      4.738238      3.812180
  C     -10.892165      5.222560      5.002294
  O     -11.238041      6.256523      5.572852
  C      -9.676862      4.474421      5.462085
  C      -9.005089      5.031661      6.561670
  C      -7.848980      4.472149      7.095593
  O      -7.245223      5.079189      8.140197
  C      -7.317040      3.284279      6.509010
  C      -6.043556      2.743835      7.001058
  O      -5.472389      3.257333      7.992426
  C      -5.440126      1.536867      6.285402
  C      -8.000020      2.716552      5.419176
  C      -9.152715      3.284740      4.885594
  O      -9.685674      2.616302      3.819840
  H      -4.703055      3.908471      0.381379
  H      -5.678437      3.776964     -1.128591
  H      -4.200148      2.781480     -0.870095
  H      -7.462666      0.760368      1.810341
  H      -6.652083     -1.262191      4.622143
  H      -3.150965     -1.760618      6.301162
  H      -2.606826     -2.102250      4.659830
  H      -2.713644      0.300310      3.165526
  H      -2.260873      1.692262      1.559748
  H      -9.360070      8.047354      4.869560
  H      -8.267421      9.077299      3.919061
  H      -9.893045      8.665985      3.285214
  H      -6.895182      7.827103      5.245400
  H      -5.251993      7.504535      6.685911
  H      -2.481430      5.497804      6.119080
  H      -3.692545      4.849615      7.231243
  H      -5.405775      3.623572      3.053405
  H      -8.255132      5.357983      1.800360
  H     -11.071978      4.774366      2.898096
  H     -12.069691      3.715444      3.964251
  H     -12.539682      5.412806      3.662450
  H      -9.409827      5.945017      6.997266
  H      -6.433325      4.510163      8.331985
  H      -5.567958      1.699086      5.206797
  H      -6.094342      0.672651      6.539432
  H      -7.634997      1.809015      4.942601
  H     -10.351063      3.170335      3.375024
  N      -1.010168      2.124711      4.338420
  H      -0.368236      2.195779      3.545611
94
Coordinates from ORCA-job orca E -6660.545052081660
  N      -2.041441     -0.192632      5.261115
  Mo     -2.352203      1.833649      5.470738
  N      -4.044333      1.220506      6.525146
  C      -3.748969      0.795332      7.882861
  C      -2.321676      0.278431      8.030566
  N      -1.319804      1.140674      7.318793
  C      -0.182102      0.315443      6.817249
  C      -0.682838     -0.577415      5.646126
  C      -0.881704      2.288166      8.181984
  C      -1.006602      3.590526      7.392627
  N      -2.204897      3.450296      6.619513
  H       0.008125     -0.444917      4.794028
  H      -0.648209     -1.638726      5.938233
  H       0.588393      1.016252      6.476291
  H       0.229058     -0.280418      7.649890
  H      -1.056270      4.445257      8.088851
  H      -0.110242      3.732419      6.747968
  H      -1.566845      2.325371      9.037898
  H       0.136293      2.098708      8.551935
  H      -4.435242     -0.009466      8.220129
  H      -3.900551      1.650087      8.567064
  H      -2.234134     -0.729235      7.620513
  H      -2.046580      0.225541      9.096393
  C      -5.265938      3.335864     -0.228923
  C      -6.072977      2.189188      0.318170
  O      -7.178555      1.924144     -0.142105
  C      -5.534795      1.356979      1.457025
  C      -6.482607      0.640477      2.190854
  C      -6.134614     -0.149402      3.289333
  O      -7.116876     -0.775251      3.964457
  C      -4.760573     -0.260247      3.660625
  C      -4.399741     -1.055837      4.836043
  O      -5.282566     -1.693152      5.461993
  C      -2.970870     -1.293528      5.293725
  C      -3.803743      0.432544      2.893105
  C      -4.170533      1.252176      1.833196
  O      -3.216504      1.960894      1.148104
  C      -8.991152      8.297303      3.796404
  C      -8.466284      7.057256      3.119480
  O      -9.112810      6.581649      2.141905
  C      -7.266255      6.410104      3.606592
  C      -6.545460      6.909588      4.718973
  C      -5.438847      6.261859      5.225972
  O      -4.748669      6.760025      6.301760
  C      -4.991167      5.030589      4.642800
  C      -3.923194      4.253135      5.172747
  O      -3.618383      3.127705      4.570349
  C      -3.057498      4.583074      6.357812
  C      -5.692904      4.545868      3.509156
  C      -6.796481      5.205040      2.987455
  O      -7.433364      4.685755      1.921093
  C     -11.655850      4.743716      3.748139
  C     -10.850882      5.218836      4.938060
  O     -11.189041      6.253904      5.510620
  C      -9.644778      4.460537      5.405465
  C      -8.981480      5.016533      6.511250
  C      -7.834048      4.453336      7.058069
  O      -7.237391      5.055809      8.110110
  C      -7.300036      3.266323      6.477977
  C      -6.027071      2.735119      6.975994
  O      -5.471078      3.249497      7.974118
  C      -5.419206      1.528355      6.264108
  C      -7.974359      2.696288      5.384467
  C      -9.119361      3.265944      4.837059
  O      -9.639270      2.593018      3.767781
  H      -4.935848      3.997449      0.585178
  H      -5.885171      3.889432     -0.942354
  H      -4.352971      2.969886     -0.718519
  H      -7.529618      0.719970      1.898852
  H      -6.634500     -1.311673      4.675808
  H      -3.088010     -1.786811      6.281012
  H      -2.576686     -2.090352      4.622129
  H      -2.749579      0.349579      3.166077
  H      -2.362821      1.810415      1.594312
  H      -9.334590      8.056563      4.814725
  H      -8.217662      9.073633      3.879251
  H      -9.840513      8.684420      3.224009
  H      -6.884125      7.823817      5.208994
  H      -5.261983      7.499273      6.674897
  H      -2.476809      5.501563      6.129646
  H      -3.686979      4.837284      7.231375
  H      -5.378425      3.606997      3.057048
  H      -8.213192      5.327262      1.760171
  H     -11.041001      4.774709      2.831582
  H     -12.045577      3.724635      3.900215
  H     -12.500186      5.425948      3.601791
  H      -9.387118      5.932027      6.941716
  H      -6.432214      4.481628      8.311314
  H      -5.539308      1.695015      5.185320
  H      -6.079263      0.665774      6.508727
  H      -7.606812      1.786049      4.915303
  H     -10.299918      3.143110      3.312774
  N      -0.981055      2.113425      4.346799
  H      -0.319319      2.169561      3.569493
94
Coordinates from ORCA-job orca E -6660.545140473726
  N      -2.071184     -0.190360      5.270410
  Mo     -2.379187      1.843726      5.471418
  N      -4.059437      1.217556      6.541249
  C      -3.758967      0.784391      7.895725
  C      -2.326625      0.280360      8.040162
  N      -1.335976      1.149718      7.318073
  C      -0.198810      0.328749      6.808988
  C      -0.709283     -0.570569      5.646150
  C      -0.896341      2.299413      8.178722
  C      -1.018350      3.600354      7.386362
  N      -2.216791      3.464716      6.611671
  H      -0.024281     -0.439780      4.787968
  H      -0.667990     -1.630922      5.942415
  H       0.565898      1.030367      6.455944
  H       0.225519     -0.261069      7.639465
  H      -1.064276      4.456006      8.081997
  H      -0.121263      3.739926      6.742382
  H      -1.582242      2.341952      9.033911
  H       0.120895      2.109405      8.551241
  H      -4.437370     -0.028035      8.230383
  H      -3.915190      1.632737      8.586954
  H      -2.230987     -0.729948      7.637599
  H      -2.045804      0.238205      9.104917
  C      -5.000828      3.237392     -0.415963
  C      -5.895708      2.185073      0.181001
  O      -7.014308      1.973481     -0.275594
  C      -5.416944      1.364808      1.354184
  C      -6.408435      0.751800      2.122933
  C      -6.109488     -0.028308      3.244039
  O      -7.128452     -0.557486      3.945824
  C      -4.741955     -0.233113      3.606589
  C      -4.425029     -1.006774      4.812207
  O      -5.339149     -1.569557      5.463373
  C      -3.006998     -1.287636      5.281244
  C      -3.746419      0.366744      2.808934
  C      -4.061635      1.169837      1.720868
  O      -3.069989      1.776544      0.992399
  C      -9.032584      8.296742      3.801754
  C      -8.526509      7.040518      3.143636
  O      -9.186895      6.557031      2.180043
  C      -7.326032      6.390224      3.633250
  C      -6.590441      6.910353      4.726129
  C      -5.479142      6.271585      5.235744
  O      -4.777111      6.786939      6.295260
  C      -5.037053      5.031484      4.670185
  C      -3.956859      4.261543      5.190767
  O      -3.658882      3.136852      4.586396
  C      -3.077748      4.595274      6.364199
  C      -5.760398      4.517715      3.564280
  C      -6.870531      5.163526      3.041459
  O      -7.525425      4.607030      2.005431
  C     -11.704140      4.766847      3.853317
  C     -10.867322      5.237756      5.023767
  O     -11.185588      6.276584      5.601270
  C      -9.664293      4.467939      5.479734
  C      -8.980621      5.029441      6.570857
  C      -7.832172      4.461684      7.108610
  O      -7.216840      5.068260      8.148238
  C      -7.314393      3.267122      6.532053
  C      -6.032961      2.741957      7.010519
  O      -5.467457      3.259146      8.000851
  C      -5.435583      1.532731      6.293448
  C      -8.008520      2.688686      5.456710
  C      -9.157789      3.259450      4.919071
  O      -9.698129      2.571386      3.869402
  H      -4.591151      3.886821      0.370985
  H      -5.583092      3.827793     -1.130810
  H      -4.139254      2.772832     -0.916798
  H      -7.449770      0.896647      1.834850
  H      -6.677627     -1.104530      4.672516
  H      -3.130693     -1.787757      6.263383
  H      -2.618421     -2.076967      4.598937
  H      -2.697309      0.210039      3.067341
  H      -2.221941      1.601898      1.441731
  H      -9.377338      8.075921      4.825050
  H      -8.248542      9.064120      3.872826
  H      -9.877449      8.686571      3.223745
  H      -6.922066      7.836486      5.199561
  H      -5.289435      7.527487      6.667990
  H      -2.508643      5.519258      6.128868
  H      -3.698151      4.845547      7.245150
  H      -5.457525      3.562477      3.138975
  H      -8.306623      5.246506      1.832187
  H     -11.112753      4.789326      2.920413
  H     -12.098509      3.751230      4.017999
  H     -12.547016      5.455065      3.725877
  H      -9.371393      5.953726      6.996936
  H      -6.415071      4.487486      8.344502
  H      -5.568937      1.696294      5.215597
  H      -6.097447      0.674154      6.546459
  H      -7.653139      1.769745      4.994154
  H     -10.363352      3.115514      3.414927
  N      -1.019919      2.094463      4.331850
  H      -0.353872      2.131793      3.557143
94
Coordinates from ORCA-job orca E -6660.546252185832
  N      -2.035069     -0.171677      5.252252
  Mo     -2.363034      1.859881      5.474926
  N      -4.052016      1.203296      6.512308
  C      -3.766733      0.746805      7.863107
  C      -2.330493      0.255739      8.018596
  N      -1.339864      1.149062      7.325783
  C      -0.188184      0.346186      6.820019
  C      -0.675377     -0.543649      5.640221
  C      -0.922566      2.290046      8.209182
  C      -1.038815      3.599833      7.430722
  N      -2.225757      3.467604      6.638233
  H       0.019242     -0.397681      4.792422
  H      -0.629714     -1.607286      5.924786
  H       0.573564      1.059919      6.485330
  H       0.231368     -0.251320      7.647375
  H      -1.098202      4.447117      8.135565
  H      -0.134648      3.750444      6.799232
  H      -1.622529      2.317156      9.053605
  H       0.090105      2.102286      8.595317
  H      -4.442392     -0.078465      8.170556
  H      -3.943493      1.581532      8.566224
  H      -2.215185     -0.745789      7.597969
  H      -2.064456      0.196112      9.086243
  C      -5.153361      3.248390     -0.360922
  C      -5.982453      2.127405      0.205372
  O      -7.108076      1.894404     -0.222622
  C      -5.469603      1.325698      1.377968
  C      -6.437968      0.689535      2.157700
  C      -6.107125     -0.084069      3.275192
  O      -7.101985     -0.639211      3.991954
  C      -4.733733     -0.251542      3.624116
  C      -4.390169     -1.014695      4.826505
  O      -5.288079     -1.602857      5.478492
  C      -2.959255     -1.279959      5.263448
  C      -3.760322      0.367343      2.815398
  C      -4.105051      1.162179      1.729575
  O      -3.135459      1.785511      0.986214
  C      -9.012941      8.319840      3.751761
  C      -8.491622      7.060248      3.110873
  O      -9.130403      6.564852      2.138291
  C      -7.298573      6.414320      3.620785
  C      -6.574033      6.929762      4.723131
  C      -5.470201      6.284226      5.243062
  O      -4.774736      6.791829      6.310856
  C      -5.026097      5.045721      4.676316
  C      -3.950030      4.273356      5.202942
  O      -3.636735      3.157450      4.588395
  C      -3.091758      4.595956      6.394957
  C      -5.738204      4.539717      3.558965
  C      -6.841712      5.191136      3.029588
  O      -7.492593      4.646188      1.983881
  C     -11.664359      4.782976      3.822365
  C     -10.841575      5.254525      5.001822
  O     -11.163669      6.294856      5.575766
  C      -9.646140      4.479367      5.466311
  C      -8.963243      5.030802      6.562813
  C      -7.819958      4.452661      7.101301
  O      -7.204620      5.055275      8.142994
  C      -7.307700      3.254851      6.520029
  C      -6.033993      2.710071      7.003296
  O      -5.463329      3.214006      7.998907
  C      -5.428462      1.520688      6.261187
  C      -8.002736      2.688585      5.438227
  C      -9.147344      3.270965      4.901934
  O      -9.694477      2.594648      3.847887
  H      -4.746596      3.875898      0.445026
  H      -5.782408      3.847186     -1.028022
  H      -4.290926      2.846232     -0.910837
  H      -7.486128      0.808548      1.882176
  H      -6.626440     -1.168073      4.716131
  H      -3.057809     -1.799116      6.238723
  H      -2.574988     -2.052974      4.559037
  H      -2.705049      0.232628      3.061510
  H      -2.279434      1.637457      1.429356
  H      -9.371523      8.106967      4.771453
  H      -8.233675      9.091910      3.826543
  H      -9.851261      8.700314      3.158385
  H      -6.907743      7.855552      5.195702
  H      -5.284743      7.535351      6.680660
  H      -2.524916      5.527363      6.184342
  H      -3.728724      4.826621      7.269804
  H      -5.434180      3.585351      3.132787
  H      -8.266737      5.291117      1.809848
  H     -11.058547      4.792048      2.898876
  H     -12.070219      3.771982      3.989755
  H     -12.499398      5.477124      3.677138
  H      -9.348607      5.956257      6.991090
  H      -6.403235      4.471794      8.336431
  H      -5.554427      1.709398      5.186282
  H      -6.089284      0.654759      6.489686
  H      -7.655677      1.767602      4.972641
  H     -10.361253      3.145488      3.402126
  N      -0.982285      2.131617      4.364982
  H      -0.286893      2.164888      3.616239
94
Coordinates from ORCA-job orca E -6660.546813524529
  N      -1.996197     -0.166622      5.236513
  Mo     -2.347490      1.862962      5.468442
  N      -4.047741      1.182149      6.476525
  C      -3.784620      0.701746      7.824518
  C      -2.344166      0.230874      7.999344
  N      -1.356461      1.147433      7.334254
  C      -0.185604      0.362361      6.844076
  C      -0.641209     -0.526754      5.650077
  C      -0.973300      2.284360      8.236502
  C      -1.065139      3.596436      7.459728
  N      -2.230301      3.469746      6.634757
  H       0.067520     -0.370871      4.816726
  H      -0.591975     -1.591552      5.930402
  H       0.573682      1.087088      6.528211
  H       0.224571     -0.237053      7.674721
  H      -1.141191      4.441723      8.165234
  H      -0.145321      3.746612      6.851310
  H      -1.702938      2.305992      9.055673
  H       0.026045      2.097707      8.657012
  H      -4.454704     -0.139604      8.099275
  H      -3.992210      1.520242      8.538157
  H      -2.202933     -0.762205      7.567427
  H      -2.095099      0.159907      9.070451
  C      -5.271566      3.304001     -0.259556
  C      -6.062291      2.143368      0.281567
  O      -7.161044      1.853610     -0.179513
  C      -5.517985      1.329622      1.432025
  C      -6.462736      0.662706      2.214590
  C      -6.099588     -0.121004      3.315237
  O      -7.071196     -0.706101      4.041454
  C      -4.720616     -0.262597      3.644170
  C      -4.347194     -1.039620      4.827938
  O      -5.226275     -1.660337      5.476558
  C      -2.904526     -1.289061      5.231871
  C      -3.769511      0.379225      2.828299
  C      -4.144635      1.183341      1.758658
  O      -3.198272      1.825450      1.002276
  C      -9.001534      8.310289      3.696089
  C      -8.478930      7.043080      3.070725
  O      -9.113433      6.534659      2.101834
  C      -7.284171      6.405511      3.586046
  C      -6.563684      6.924102      4.689278
  C      -5.461157      6.279339      5.213746
  O      -4.770945      6.784433      6.286239
  C      -5.012045      5.042973      4.646798
  C      -3.937376      4.274009      5.181165
  O      -3.613749      3.157582      4.571185
  C      -3.097604      4.595563      6.386339
  C      -5.717552      4.536830      3.524599
  C      -6.823479      5.184948      2.995793
  O      -7.473568      4.640437      1.949274
  C     -11.638590      4.812023      3.820703
  C     -10.817962      5.280827      5.002400
  O     -11.135266      6.324842      5.573254
  C      -9.626685      4.499916      5.466340
  C      -8.940853      5.040877      6.566064
  C      -7.800544      4.452890      7.100726
  O      -7.183395      5.047791      8.145710
  C      -7.294433      3.254458      6.511202
  C      -6.022094      2.697693      6.987987
  O      -5.444834      3.186603      7.988200
  C      -5.421062      1.519208      6.226225
  C      -7.993588      2.699268      5.425775
  C      -9.135169      3.293114      4.894514
  O      -9.689416      2.628971      3.836271
  H      -4.871262      3.918378      0.559279
  H      -5.925042      3.904050     -0.902053
  H      -4.407384      2.940640     -0.833223
  H      -7.517787      0.769715      1.961020
  H      -6.572207     -1.227929      4.754778
  H      -2.978892     -1.839063      6.192428
  H      -2.520297     -2.036203      4.499011
  H      -2.708750      0.259146      3.057865
  H      -2.332381      1.686444      1.427828
  H      -9.365802      8.108546      4.715652
  H      -8.221297      9.081844      3.765223
  H      -9.836576      8.685363      3.094838
  H      -6.901023      7.848730      5.161371
  H      -5.279379      7.530918      6.651887
  H      -2.531417      5.530779      6.191640
  H      -3.748927      4.815591      7.253624
  H      -5.409624      3.584164      3.097470
  H      -8.248618      5.282980      1.778415
  H     -11.029704      4.820914      2.899524
  H     -12.047143      3.801721      3.986524
  H     -12.471693      5.507985      3.673514
  H      -9.320953      5.965981      6.999646
  H      -6.387372      4.456302      8.339462
  H      -5.538977      1.733774      5.154809
  H      -6.089813      0.654282      6.433383
  H      -7.654047      1.778421      4.953450
  H     -10.356757      3.186965      3.399412
  N      -0.940806      2.144045      4.391707
  H      -0.209974      2.163456      3.676999
94
Coordinates from ORCA-job orca E -6660.547191821872
  N      -1.973969     -0.152146      5.228793
  Mo     -2.331759      1.878799      5.472354
  N      -4.039415      1.178472      6.458148
  C      -3.795351      0.671143      7.800797
  C      -2.353575      0.211892      7.989284
  N      -1.366987      1.145409      7.345541
  C      -0.185105      0.372151      6.862967
  C      -0.624176     -0.511849      5.657840
  C      -1.003565      2.273757      8.265344
  C      -1.069509      3.590973      7.494585
  N      -2.219607      3.479562      6.646563
  H       0.095569     -0.351943      4.834744
  H      -0.576850     -1.578004      5.934026
  H       0.573635      1.102634      6.559523
  H       0.219820     -0.231025      7.693402
  H      -1.150845      4.432459      8.203949
  H      -0.137836      3.737166      6.903808
  H      -1.754660      2.294288      9.064879
  H      -0.016430      2.080856      8.711487
  H      -4.461669     -0.182080      8.045956
  H      -4.024194      1.471565      8.528000
  H      -2.195893     -0.774612      7.548123
  H      -2.116535      0.130834      9.062370
  C      -5.334515      3.306533     -0.247160
  C      -6.110955      2.134744      0.290398
  O      -7.207491      1.832990     -0.167120
  C      -5.554041      1.327480      1.438862
  C      -6.487954      0.675293      2.245367
  C      -6.107839     -0.103092      3.344336
  O      -7.068653     -0.683858      4.089203
  C      -4.723963     -0.248026      3.650518
  C      -4.331911     -1.015667      4.836902
  O      -5.202148     -1.625926      5.506636
  C      -2.881454     -1.275693      5.207560
  C      -3.784913      0.375790      2.806973
  C      -4.175660      1.170521      1.736073
  O      -3.242982      1.789084      0.944413
  C      -8.989349      8.311489      3.687925
  C      -8.463368      7.044196      3.066869
  O      -9.098985      6.527926      2.103562
  C      -7.265952      6.411928      3.584760
  C      -6.548444      6.936144      4.686915
  C      -5.444600      6.296945      5.215438
  O      -4.758460      6.805982      6.288422
  C      -4.989875      5.061461      4.651764
  C      -3.914321      4.294359      5.187682
  O      -3.589099      3.180015      4.575755
  C      -3.083727      4.608230      6.400919
  C      -5.692272      4.549005      3.530803
  C      -6.800755      5.190201      2.999458
  O      -7.447435      4.636215      1.956121
  C     -11.646181      4.796928      3.813907
  C     -10.813053      5.271857      4.984732
  O     -11.120043      6.323798      5.546778
  C      -9.623694      4.489944      5.450719
  C      -8.933781      5.037773      6.544736
  C      -7.793721      4.451864      7.080967
  O      -7.174249      5.051818      8.122115
  C      -7.289118      3.250660      6.497018
  C      -6.011399      2.703788      6.968458
  O      -5.436038      3.194562      7.968418
  C      -5.409325      1.528204      6.203982
  C      -7.992107      2.686600      5.419088
  C      -9.135874      3.276895      4.887751
  O      -9.695199      2.601646      3.839281
  H      -4.900983      3.899061      0.570250
  H      -6.006167      3.924287     -0.853133
  H      -4.495720      2.949891     -0.861603
  H      -7.547466      0.788316      2.013770
  H      -6.557161     -1.212136      4.789811
  H      -2.934456     -1.849824      6.155185
  H      -2.509968     -2.002641      4.448603
  H      -2.720887      0.250066      3.015296
  H      -2.367224      1.652032      1.349886
  H      -9.356063      8.111039      4.706951
  H      -8.210443      9.084280      3.757056
  H      -9.823281      8.683823      3.083350
  H      -6.889648      7.861068      5.155684
  H      -5.267983      7.553662      6.650063
  H      -2.516836      5.545459      6.219668
  H      -3.743121      4.820257      7.263977
  H      -5.380896      3.595408      3.108230
  H      -8.223713      5.275318      1.778639
  H     -11.045863      4.793626      2.887031
  H     -12.059570      3.790964      3.993642
  H     -12.477022      5.495741      3.667576
  H      -9.311214      5.966447      6.972847
  H      -6.382796      4.456335      8.321908
  H      -5.520811      1.751920      5.133648
  H      -6.083265      0.665219      6.401375
  H      -7.655206      1.761474      4.952767
  H     -10.369772      3.151624      3.404057
  N      -0.902144      2.153133      4.423651
  H      -0.137750      2.148697      3.744897
94
Coordinates from ORCA-job orca E -6660.547462574904
  N      -1.954968     -0.142430      5.223055
  Mo     -2.333028      1.889515      5.471556
  N      -4.047474      1.171071      6.440606
  C      -3.819979      0.635337      7.776280
  C      -2.375440      0.195203      7.979720
  N      -1.395189      1.149816      7.355684
  C      -0.196153      0.394194      6.887987
  C      -0.610122     -0.492151      5.674499
  C      -1.062960      2.274776      8.290305
  C      -1.101379      3.593336      7.520383
  N      -2.232164      3.491882      6.646088
  H       0.123207     -0.329088      4.864078
  H      -0.560167     -1.558026      5.952305
  H       0.558766      1.133215      6.595975
  H       0.204634     -0.206790      7.722065
  H      -1.191799      4.433638      8.230166
  H      -0.155710      3.734829      6.951115
  H      -1.842447      2.295954      9.062127
  H      -0.092784      2.079921      8.772178
  H      -4.477369     -0.233087      7.989313
  H      -4.075263      1.413687      8.518493
  H      -2.197240     -0.784400      7.530780
  H      -2.148810      0.106748      9.054482
  C      -5.281538      3.283216     -0.289363
  C      -6.070441      2.116884      0.242518
  O      -7.165210      1.821679     -0.222470
  C      -5.522834      1.305420      1.391681
  C      -6.460574      0.670115      2.206264
  C      -6.083706     -0.103346      3.309828
  O      -7.048409     -0.665922      4.065286
  C      -4.700269     -0.256231      3.615813
  C      -4.307990     -1.015045      4.811487
  O      -5.176922     -1.620876      5.486076
  C      -2.854967     -1.272384      5.178284
  C      -3.758320      0.346996      2.760087
  C      -4.145386      1.131892      1.680593
  O      -3.213106      1.722578      0.867590
  C      -9.008251      8.288642      3.657058
  C      -8.492311      7.010771      3.050674
  O      -9.136915      6.484259      2.099597
  C      -7.289609      6.385116      3.567528
  C      -6.568625      6.924653      4.659533
  C      -5.459264      6.297692      5.190427
  O      -4.771562      6.822445      6.254603
  C      -4.999580      5.059131      4.637898
  C      -3.919523      4.300296      5.177428
  O      -3.589391      3.184971      4.569847
  C      -3.095638      4.618968      6.393565
  C      -5.704136      4.530644      3.525719
  C      -6.821432      5.156973      2.994866
  O      -7.469934      4.581652      1.964932
  C     -11.661325      4.853783      3.900208
  C     -10.807398      5.316619      5.061169
  O     -11.096700      6.370578      5.628995
  C      -9.618481      4.524970      5.510136
  C      -8.916751      5.060622      6.603243
  C      -7.775097      4.465379      7.124741
  O      -7.144045      5.053289      8.166232
  C      -7.280896      3.267439      6.526387
  C      -6.002806      2.711667      6.982946
  O      -5.418522      3.188653      7.983831
  C      -5.413763      1.543604      6.198044
  C      -7.993194      2.715417      5.449036
  C      -9.139327      3.314800      4.932514
  O      -9.709710      2.648540      3.884086
  H      -4.811299      3.850301      0.525094
  H      -5.952940      3.926320     -0.868669
  H      -4.470096      2.915453     -0.934598
  H      -7.520357      0.797076      1.982514
  H      -6.538140     -1.185616      4.774258
  H      -2.899282     -1.858902      6.118202
  H      -2.477864     -1.984850      4.409012
  H      -2.694779      0.212301      2.965217
  H      -2.333155      1.576270      1.260836
  H      -9.369987      8.104182      4.681072
  H      -8.224749      9.058066      3.711167
  H      -9.843471      8.657175      3.051555
  H      -6.911552      7.853912      5.118941
  H      -5.280350      7.575696      6.605888
  H      -2.531183      5.558403      6.216173
  H      -3.762466      4.830209      7.251021
  H      -5.388794      3.574611      3.111322
  H      -8.257145      5.207134      1.786627
  H     -11.076051      4.854640      2.963355
  H     -12.076603      3.848371      4.079404
  H     -12.491691      5.556979      3.772449
  H      -9.286459      5.987216      7.042730
  H      -6.357625      4.448299      8.357924
  H      -5.528744      1.786305      5.131941
  H      -6.095045      0.684847      6.386527
  H      -7.664295      1.792588      4.971914
  H     -10.392042      3.199500      3.462941
  N      -0.882915      2.161551      4.454756
  H      -0.084468      2.133715      3.817137
94
Coordinates from ORCA-job orca E -6660.547657046266
  N      -1.941232     -0.135587      5.218751
  Mo     -2.318162      1.898818      5.472934
  N      -4.040955      1.168583      6.424412
  C      -3.829817      0.616831      7.756521
  C      -2.385579      0.187641      7.976717
  N      -1.404077      1.148650      7.363396
  C      -0.199672      0.394548      6.905588
  C      -0.603772     -0.491829      5.687758
  C      -1.083381      2.270890      8.305119
  C      -1.103257      3.590719      7.535784
  N      -2.227089      3.498020      6.651672
  H       0.141637     -0.336401      4.887045
  H      -0.563742     -1.557431      5.968706
  H       0.557310      1.133642      6.619337
  H       0.194266     -0.206800      7.742653
  H      -1.192997      4.430750      8.246067
  H      -0.151653      3.725138      6.974571
  H      -1.876873      2.295261      9.062393
  H      -0.123069      2.072513      8.805422
  H      -4.482594     -0.260666      7.945224
  H      -4.106204      1.380899      8.506252
  H      -2.196010     -0.789967      7.528405
  H      -2.169218      0.098433      9.053515
  C      -5.300782      3.296363     -0.284464
  C      -6.090525      2.130754      0.249174
  O      -7.185306      1.835589     -0.215775
  C      -5.539176      1.317779      1.394783
  C      -6.472795      0.695427      2.223929
  C      -6.088629     -0.073037      3.328384
  O      -7.048759     -0.625890      4.098083
  C      -4.703697     -0.232611      3.621235
  C      -4.303378     -0.989581      4.816433
  O      -5.169276     -1.586713      5.502346
  C      -2.847022     -1.261875      5.161203
  C      -3.766400      0.358055      2.751761
  C      -4.159953      1.134977      1.668569
  O      -3.234468      1.707203      0.834808
  C      -9.021622      8.252884      3.634414
  C      -8.491807      6.978406      3.032516
  O      -9.128557      6.441653      2.081792
  C      -7.284202      6.365670      3.553261
  C      -6.568596      6.912478      4.645354
  C      -5.453962      6.295373      5.177464
  O      -4.769653      6.826526      6.240818
  C      -4.984761      5.059399      4.627451
  C      -3.902328      4.307932      5.171223
  O      -3.564493      3.193558      4.564767
  C      -3.085998      4.627792      6.392647
  C      -5.682630      4.525285      3.513445
  C      -6.805184      5.141645      2.982102
  O      -7.449555      4.560019      1.953177
  C     -11.669246      4.863243      3.924747
  C     -10.808355      5.321038      5.082608
  O     -11.099845      6.367661      5.662789
  C      -9.614827      4.529706      5.519595
  C      -8.912371      5.057019      6.616186
  C      -7.768190      4.459905      7.129736
  O      -7.137922      5.039628      8.176342
  C      -7.272040      3.268494      6.519183
  C      -5.994657      2.707824      6.972837
  O      -5.411533      3.174763      7.979066
  C      -5.404822      1.547381      6.178186
  C      -7.983440      2.725626      5.436778
  C      -9.132581      3.327140      4.928630
  O      -9.702488      2.670336      3.874078
  H      -4.799010      3.845977      0.522589
  H      -5.978640      3.955131     -0.838120
  H      -4.514759      2.924693     -0.959215
  H      -7.534326      0.830337      2.013116
  H      -6.532980     -1.143427      4.804502
  H      -2.881565     -1.864266      6.091154
  H      -2.480322     -1.961897      4.376007
  H      -2.701402      0.216893      2.946979
  H      -2.349049      1.551637      1.211931
  H      -9.379087      8.068853      4.659800
  H      -8.246822      9.031562      3.683249
  H      -9.862199      8.609141      3.028858
  H      -6.918693      7.840047      5.103052
  H      -5.280143      7.581402      6.586216
  H      -2.517940      5.565792      6.219301
  H      -3.759434      4.841296      7.244586
  H      -5.358229      3.573147      3.097056
  H      -8.244444      5.175364      1.777324
  H     -11.091269      4.876199      2.983321
  H     -12.077716      3.854039      4.098771
  H     -12.504799      5.562621      3.810016
  H      -9.284029      5.978005      7.065854
  H      -6.351148      4.433348      8.363345
  H      -5.515882      1.799574      5.113757
  H      -6.087580      0.687997      6.357740
  H      -7.653571      1.808384      4.949588
  H     -10.392255      3.220917      3.464557
  N      -0.844575      2.160615      4.488863
  H      -0.017401      2.104589      3.890773
94
Coordinates from ORCA-job orca E -6660.547848723750
  N      -1.920385     -0.123127      5.217176
  Mo     -2.290490      1.913289      5.477992
  N      -4.032012      1.180611      6.402795
  C      -3.851842      0.600446      7.726961
  C      -2.410763      0.176280      7.972097
  N      -1.422681      1.144645      7.380330
  C      -0.208946      0.393836      6.940237
  C      -0.595121     -0.490762      5.714662
  C      -1.124523      2.261037      8.335914
  C      -1.104399      3.582834      7.570605
  N      -2.208572      3.509616      6.660190
  H       0.168893     -0.346476      4.930113
  H      -0.572349     -1.555978      5.999356
  H       0.551106      1.134235      6.665786
  H       0.172177     -0.209089      7.782022
  H      -1.196771      4.421815      8.281910
  H      -0.138554      3.703111      7.030572
  H      -1.947345      2.292253      9.061032
  H      -0.186595      2.052694      8.873865
  H      -4.502376     -0.287188      7.872976
  H      -4.157355      1.341560      8.488255
  H      -2.211145     -0.798249      7.520892
  H      -2.210715      0.080153      9.051344
  C      -5.364618      3.274862     -0.307262
  C      -6.135454      2.099879      0.236054
  O      -7.225815      1.786137     -0.227686
  C      -5.569620      1.302208      1.384281
  C      -6.491429      0.669485      2.219760
  C      -6.091402     -0.085998      3.327089
  O      -7.038978     -0.663264      4.096380
  C      -4.705105     -0.218441      3.619585
  C      -4.291687     -0.973545      4.811202
  O      -5.149083     -1.584136      5.495935
  C      -2.830840     -1.247058      5.139008
  C      -3.778335      0.383198      2.746806
  C      -4.186863      1.143218      1.656204
  O      -3.272625      1.720067      0.813185
  C      -9.028544      8.215668      3.665184
  C      -8.487063      6.950747      3.052215
  O      -9.127555      6.405793      2.107919
  C      -7.263610      6.356885      3.556663
  C      -6.549533      6.907663      4.648031
  C      -5.423099      6.303478      5.170036
  O      -4.740174      6.838716      6.232552
  C      -4.941618      5.074901      4.613186
  C      -3.860972      4.326973      5.161774
  O      -3.514169      3.211645      4.557216
  C      -3.056406      4.645403      6.391797
  C      -5.632244      4.542880      3.493549
  C      -6.765946      5.147057      2.971787
  O      -7.404116      4.565437      1.939471
  C     -11.701234      4.845511      3.955305
  C     -10.826618      5.321944      5.095157
  O     -11.122839      6.367207      5.675716
  C      -9.618621      4.544686      5.518293
  C      -8.911735      5.074917      6.610934
  C      -7.756640      4.486736      7.111488
  O      -7.122506      5.068682      8.154565
  C      -7.255467      3.300741      6.492887
  C      -5.974435      2.741212      6.941369
  O      -5.385627      3.208759      7.944135
  C      -5.390071      1.578015      6.145557
  C      -7.970465      2.756165      5.413750
  C      -9.128746      3.350518      4.917237
  O      -9.698833      2.697864      3.860231
  H      -4.846723      3.826601      0.487629
  H      -6.058884      3.928821     -0.846230
  H      -4.593754      2.908418     -1.003023
  H      -7.555617      0.783716      2.009600
  H      -6.511214     -1.172433      4.798383
  H      -2.856611     -1.867301      6.056965
  H      -2.467670     -1.931585      4.338812
  H      -2.710696      0.260561      2.944058
  H      -2.382087      1.563436      1.177451
  H      -9.368030      8.022789      4.695590
  H      -8.265282      9.006480      3.704169
  H      -9.883679      8.560023      3.073213
  H      -6.910606      7.826832      5.114517
  H      -5.253497      7.592598      6.576152
  H      -2.478246      5.578267      6.223386
  H      -3.737738      4.865573      7.235867
  H      -5.294573      3.601676      3.063315
  H      -8.213784      5.163222      1.776021
  H     -11.144047      4.881985      3.001763
  H     -12.077219      3.824108      4.130884
  H     -12.557894      5.522596      3.863465
  H      -9.288735      5.990019      7.068292
  H      -6.328772      4.469371      8.333087
  H      -5.490094      1.836411      5.081355
  H      -6.082355      0.725215      6.318674
  H      -7.636682      1.844931      4.918148
  H     -10.396488      3.245942      3.460229
  N      -0.779940      2.162552      4.545846
  H       0.081181      2.074265      4.001625
94
Coordinates from ORCA-job orca E -6660.548047579642
  N      -1.924762     -0.122596      5.216293
  Mo     -2.281961      1.914953      5.478782
  N      -4.029744      1.190492      6.399823
  C      -3.853529      0.617453      7.726527
  C      -2.414930      0.183383      7.974463
  N      -1.418479      1.141229      7.379225
  C      -0.210721      0.379451      6.940487
  C      -0.605428     -0.506112      5.719203
  C      -1.112197      2.259558      8.331361
  C      -1.096440      3.581726      7.565513
  N      -2.208532      3.508152      6.664948
  H       0.164058     -0.380648      4.936779
  H      -0.600440     -1.569614      6.011137
  H       0.553717      1.113848      6.662495
  H       0.167090     -0.223264      7.783984
  H      -1.181760      4.420755      8.277760
  H      -0.134810      3.699756      7.017345
  H      -1.931904      2.291540      9.059929
  H      -0.171979      2.050577      8.864772
  H      -4.511108     -0.264779      7.875494
  H      -4.153028      1.365124      8.483510
  H      -2.225480     -0.795369      7.527378
  H      -2.214992      0.091116      9.053903
  C      -5.338152      3.268419     -0.340097
  C      -6.118500      2.107302      0.220233
  O      -7.215855      1.804620     -0.235208
  C      -5.559091      1.315020      1.374852
  C      -6.487191      0.686075      2.206901
  C      -6.096159     -0.065769      3.319655
  O      -7.050780     -0.633656      4.086958
  C      -4.711569     -0.201465      3.619858
  C      -4.304338     -0.954840      4.813435
  O      -5.165256     -1.555687      5.503074
  C      -2.846273     -1.238354      5.142015
  C      -3.778239      0.399768      2.754054
  C      -4.178261      1.157014      1.658425
  O      -3.255986      1.734862      0.824858
  C      -9.052219      8.168750      3.662151
  C      -8.497155      6.910841      3.045695
  O      -9.130438      6.363706      2.097068
  C      -7.266576      6.330596      3.546548
  C      -6.560755      6.883195      4.642940
  C      -5.428180      6.288959      5.162836
  O      -4.752106      6.827048      6.228643
  C      -4.933119      5.066918      4.602138
  C      -3.851576      4.325251      5.154901
  O      -3.493104      3.212688      4.548130
  C      -3.053261      4.645114      6.389701
  C      -5.613266      4.536456      3.475064
  C      -6.751471      5.132283      2.953411
  O      -7.378502      4.553865      1.912542
  C     -11.710791      4.861614      3.984023
  C     -10.846874      5.322908      5.137875
  O     -11.151980      6.355991      5.734998
  C      -9.629267      4.551435      5.545003
  C      -8.924603      5.070861      6.644087
  C      -7.761862      4.485779      7.131126
  O      -7.128583      5.057181      8.180067
  C      -7.253062      3.313103      6.493767
  C      -5.969426      2.752444      6.935579
  O      -5.381937      3.212425      7.942590
  C      -5.386465      1.590067      6.137204
  C      -7.966120      2.779750      5.407842
  C      -9.130001      3.372356      4.922717
  O      -9.695367      2.733757      3.854778
  H      -4.814216      3.828179      0.445035
  H      -6.028229      3.919088     -0.888454
  H      -4.571169      2.886239     -1.031728
  H      -7.549444      0.800472      1.987337
  H      -6.530222     -1.139206      4.796522
  H      -2.876815     -1.855396      6.061866
  H      -2.487493     -1.928162      4.344570
  H      -2.712028      0.276159      2.959801
  H      -2.368450      1.565638      1.190825
  H      -9.376197      7.974904      4.697077
  H      -8.301083      8.971685      3.690383
  H      -9.919297      8.498328      3.079333
  H      -6.933295      7.795025      5.114803
  H      -5.270493      7.578848      6.569324
  H      -2.470061      5.574841      6.220385
  H      -3.737614      4.871343      7.229402
  H      -5.264157      3.602992      3.036945
  H      -8.197110      5.140499      1.753985
  H     -11.149023      4.927048      3.034397
  H     -12.074826      3.831926      4.133681
  H     -12.574804      5.530752      3.903193
  H      -9.308934      5.974641      7.117649
  H      -6.329233      4.461993      8.346497
  H      -5.484387      1.847032      5.072659
  H      -6.080696      0.738231      6.308874
  H      -7.625151      1.880441      4.895917
  H     -10.398744      3.282493      3.465468
  N      -0.758682      2.155318      4.565820
  H       0.111693      2.048717      4.039760
94
Coordinates from ORCA-job orca E -6660.548215046830
  N      -1.935417     -0.124561      5.216963
  Mo     -2.280031      1.913700      5.475207
  N      -4.030391      1.197010      6.403127
  C      -3.860673      0.622663      7.727888
  C      -2.422994      0.185242      7.977566
  N      -1.424805      1.137245      7.378089
  C      -0.220005      0.369380      6.941578
  C      -0.621474     -0.520480      5.726626
  C      -1.117196      2.258778      8.326080
  C      -1.095221      3.578996      7.556630
  N      -2.206510      3.509548      6.653911
  H       0.152183     -0.414228      4.945467
  H      -0.632417     -1.581206      6.027953
  H       0.545295      1.100568      6.658354
  H       0.158048     -0.230423      7.786998
  H      -1.175903      4.420128      8.266622
  H      -0.133325      3.689115      7.007727
  H      -1.941136      2.295517      9.049593
  H      -0.180381      2.048300      8.864449
  H      -4.521251     -0.258506      7.871779
  H      -4.160299      1.370267      8.484261
  H      -2.237927     -0.796976      7.536183
  H      -2.222607      0.098956      9.057224
  C      -5.300277      3.267808     -0.372899
  C      -6.090011      2.119400      0.199518
  O      -7.193452      1.827976     -0.249115
  C      -5.539213      1.331918      1.360665
  C      -6.475148      0.708330      2.188300
  C      -6.095422     -0.042418      3.305117
  O      -7.057791     -0.596963      4.071950
  C      -4.712646     -0.186623      3.611440
  C      -4.315996     -0.940164      4.808014
  O      -5.183573     -1.532319      5.497345
  C      -2.862546     -1.234708      5.141313
  C      -3.771680      0.412448      2.752897
  C      -4.161070      1.171701      1.655389
  O      -3.229989      1.754119      0.834717
  C      -9.064352      8.143443      3.669228
  C      -8.510187      6.885184      3.051945
  O      -9.152473      6.329473      2.114808
  C      -7.273716      6.311214      3.544118
  C      -6.563845      6.868109      4.635446
  C      -5.425737      6.279661      5.147792
  O      -4.744692      6.821490      6.208371
  C      -4.928636      5.058587      4.585962
  C      -3.844365      4.322888      5.138952
  O      -3.478533      3.209264      4.534200
  C      -3.047129      4.647180      6.373579
  C      -5.612656      4.523660      3.463193
  C      -6.756856      5.114490      2.948718
  O      -7.388044      4.533118      1.911775
  C     -11.729198      4.843643      4.016848
  C     -10.859725      5.315408      5.162394
  O     -11.166292      6.348463      5.757688
  C      -9.634328      4.552941      5.564237
  C      -8.932313      5.074055      6.664361
  C      -7.763200      4.497145      7.146627
  O      -7.130918      5.069587      8.195517
  C      -7.247825      3.330179      6.505399
  C      -5.962777      2.770514      6.944087
  O      -5.370641      3.233047      7.946728
  C      -5.383842      1.608815      6.141639
  C      -7.957234      2.797329      5.416989
  C      -9.125205      3.382526      4.934524
  O      -9.681354      2.747718      3.859491
  H      -4.775113      3.834532      0.406205
  H      -5.985399      3.915561     -0.930777
  H      -4.533803      2.873648     -1.057851
  H      -7.534788      0.826296      1.959233
  H      -6.545781     -1.101181      4.788207
  H      -2.900437     -1.850349      6.061668
  H      -2.504132     -1.926000      4.344884
  H      -2.707616      0.286939      2.967064
  H      -2.346263      1.572368      1.203662
  H      -9.367942      7.958022      4.711655
  H      -8.318537      8.951456      3.676180
  H      -9.944271      8.461904      3.099850
  H      -6.937805      7.777817      5.109704
  H      -5.263101      7.572392      6.550880
  H      -2.458094      5.572092      6.196846
  H      -3.728919      4.882246      7.211853
  H      -5.264477      3.590030      3.024603
  H      -8.214087      5.111223      1.762642
  H     -11.175213      4.921822      3.063380
  H     -12.076528      3.808375      4.164598
  H     -12.602958      5.500947      3.945574
  H      -9.323952      5.971978      7.142694
  H      -6.326242      4.479944      8.356813
  H      -5.479442      1.869935      5.077895
  H      -6.084004      0.760992      6.309531
  H      -7.607679      1.905079      4.899162
  H     -10.384552      3.295826      3.469247
  N      -0.740905      2.136464      4.586102
  H       0.140126      2.006424      4.083826
94
Coordinates from ORCA-job orca E -6660.548326534499
  N      -1.935888     -0.114671      5.213186
  Mo     -2.275652      1.923259      5.479162
  N      -4.026831      1.201818      6.403862
  C      -3.864061      0.621605      7.726233
  C      -2.427544      0.182337      7.978463
  N      -1.428361      1.134790      7.382465
  C      -0.224862      0.364844      6.946518
  C      -0.628050     -0.522848      5.731173
  C      -1.121104      2.255746      8.332540
  C      -1.099036      3.578302      7.566293
  N      -2.210231      3.513713      6.662757
  H       0.151947     -0.429715      4.954734
  H      -0.653344     -1.582683      6.035040
  H       0.541398      1.095594      6.665103
  H       0.152212     -0.236638      7.791318
  H      -1.177061      4.417790      8.278419
  H      -0.137824      3.686437      7.015785
  H      -1.945867      2.291219      9.055359
  H      -0.184477      2.043982      8.870410
  H      -4.526188     -0.259259      7.863408
  H      -4.163852      1.367218      8.484707
  H      -2.242391     -0.799741      7.536753
  H      -2.229491      0.095413      9.058490
  C      -5.297534      3.253045     -0.412533
  C      -6.084069      2.106855      0.167650
  O      -7.182673      1.803433     -0.285278
  C      -5.534545      1.330611      1.336441
  C      -6.471634      0.703944      2.160260
  C      -6.095182     -0.038184      3.283907
  O      -7.058625     -0.593258      4.047894
  C      -4.713014     -0.174007      3.598357
  C      -4.319024     -0.921486      4.799191
  O      -5.187902     -1.514718      5.487001
  C      -2.866247     -1.222423      5.126861
  C      -3.770656      0.427875      2.743528
  C      -4.157344      1.182658      1.642122
  O      -3.224987      1.773652      0.829091
  C      -9.070246      8.120297      3.638924
  C      -8.512696      6.858927      3.031508
  O      -9.147493      6.301709      2.090148
  C      -7.275606      6.291923      3.529576
  C      -6.575639      6.854240      4.624731
  C      -5.436421      6.274250      5.143650
  O      -4.764113      6.822232      6.206590
  C      -4.927132      5.056197      4.584893
  C      -3.839353      4.329331      5.140578
  O      -3.460802      3.220699      4.530700
  C      -3.051211      4.650922      6.382595
  C      -5.600934      4.516471      3.458224
  C      -6.746388      5.098807      2.937095
  O      -7.364829      4.514474      1.894027
  C     -11.734666      4.862453      4.058787
  C     -10.863091      5.326861      5.205606
  O     -11.165925      6.357740      5.806344
  C      -9.635380      4.562810      5.597462
  C      -8.929264      5.077556      6.697802
  C      -7.757800      4.498398      7.171310
  O      -7.120973      5.063855      8.221373
  C      -7.244639      3.335935      6.521066
  C      -5.957822      2.774474      6.952315
  O      -5.365049      3.232026      7.956731
  C      -5.377838      1.620873      6.140192
  C      -7.957683      2.810057      5.431782
  C      -9.128377      3.396878      4.957935
  O      -9.689688      2.766284      3.883256
  H      -4.779333      3.830670      0.363214
  H      -5.983858      3.891305     -0.979799
  H      -4.525268      2.857211     -1.089997
  H      -7.530030      0.812961      1.921523
  H      -6.548073     -1.091955      4.769732
  H      -2.902768     -1.847676      6.040514
  H      -2.509981     -1.904400      4.320958
  H      -2.707028      0.310939      2.964850
  H      -2.342327      1.596255      1.202603
  H      -9.366288      7.947760      4.685086
  H      -8.327888      8.931681      3.632107
  H      -9.954648      8.428392      3.070850
  H      -6.958705      7.761619      5.096156
  H      -5.288999      7.570098      6.545876
  H      -2.460612      5.575991      6.211156
  H      -3.737538      4.883258      7.217256
  H      -5.243929      3.584841      3.022395
  H      -8.195570      5.084997      1.740778
  H     -11.182159      4.950053      3.105048
  H     -12.079035      3.825120      4.197530
  H     -12.609721      5.518720      3.994608
  H      -9.319814      5.971775      7.183858
  H      -6.315858      4.473035      8.375578
  H      -5.468874      1.891392      5.078253
  H      -6.081262      0.773516      6.296547
  H      -7.609707      1.920998      4.907446
  H     -10.396982      3.314071      3.500151
  N      -0.716020      2.134102      4.625465
  H       0.182092      1.975533      4.163258
94
Coordinates from ORCA-job orca E -6660.548413664204
  N      -1.934785     -0.113909      5.207502
  Mo     -2.275326      1.922731      5.472494
  N      -4.025309      1.207055      6.402229
  C      -3.865076      0.623014      7.724358
  C      -2.428367      0.181150      7.974725
  N      -1.429770      1.133621      7.378764
  C      -0.226030      0.363151      6.945485
  C      -0.629219     -0.525731      5.731191
  C      -1.124231      2.256352      8.327466
  C      -1.095674      3.577056      7.559100
  N      -2.203023      3.515748      6.651147
  H       0.153587     -0.440418      4.956762
  H      -0.660873     -1.584425      6.038264
  H       0.541179      1.093617      6.665866
  H       0.150121     -0.238568      7.790760
  H      -1.172339      4.418539      8.268879
  H      -0.132756      3.679482      7.010293
  H      -1.951580      2.295453      9.047338
  H      -0.189696      2.042666      8.868142
  H      -4.528318     -0.256793      7.860260
  H      -4.162368      1.368779      8.483819
  H      -2.243857     -0.800388      7.531800
  H      -2.229286      0.092788      9.054666
  C      -5.291032      3.237912     -0.426208
  C      -6.077841      2.094906      0.158509
  O      -7.173928      1.784795     -0.295948
  C      -5.530689      1.327385      1.334600
  C      -6.469371      0.703896      2.158522
  C      -6.095793     -0.032117      3.287370
  O      -7.060251     -0.586263      4.049393
  C      -4.713587     -0.167515      3.604441
  C      -4.320632     -0.917845      4.803803
  O      -5.190555     -1.508473      5.492940
  C      -2.867314     -1.220550      5.128852
  C      -3.769798      0.430964      2.748833
  C      -4.154033      1.183519      1.645268
  O      -3.220422      1.773917      0.833187
  C      -9.066759      8.130723      3.661803
  C      -8.518058      6.866095      3.053211
  O      -9.163296      6.307933      2.119674
  C      -7.278938      6.295982      3.542852
  C      -6.571664      6.857191      4.633746
  C      -5.430865      6.275097      5.146182
  O      -4.752889      6.820196      6.206675
  C      -4.925664      5.057090      4.583219
  C      -3.833812      4.331411      5.131714
  O      -3.455384      3.222424      4.519496
  C      -3.045526      4.651419      6.373916
  C      -5.606997      4.518161      3.460546
  C      -6.755342      5.101781      2.947058
  O      -7.381635      4.517494      1.908473
  C     -11.742207      4.848515      4.054114
  C     -10.866861      5.322800      5.194062
  O     -11.167603      6.359229      5.786502
  C      -9.639299      4.560986      5.589776
  C      -8.935440      5.077590      6.690894
  C      -7.764286      4.500248      7.167175
  O      -7.130646      5.065973      8.219432
  C      -7.247348      3.338944      6.517835
  C      -5.957599      2.784137      6.948211
  O      -5.368673      3.242678      7.954781
  C      -5.374888      1.632007      6.136774
  C      -7.958644      2.810963      5.428021
  C      -9.130031      3.395054      4.952395
  O      -9.688113      2.763240      3.876829
  H      -4.787618      3.827443      0.350739
  H      -5.973903      3.866210     -1.008741
  H      -4.506091      2.840393     -1.087709
  H      -7.526980      0.809923      1.914912
  H      -6.550991     -1.085405      4.772616
  H      -2.904454     -1.841218      6.045550
  H      -2.515544     -1.906921      4.324178
  H      -2.706232      0.315377      2.971746
  H      -2.338594      1.602450      1.211387
  H      -9.348584      7.966924      4.713554
  H      -8.323165      8.940955      3.639110
  H      -9.958264      8.436465      3.103498
  H      -6.951162      7.764915      5.107561
  H      -5.277092      7.564857      6.553941
  H      -2.455465      5.577134      6.203494
  H      -3.731593      4.881563      7.209383
  H      -5.253545      3.585477      3.024090
  H      -8.212993      5.088434      1.761657
  H     -11.193379      4.929857      3.097652
  H     -12.084197      3.811496      4.201019
  H     -12.618527      5.502963      3.988242
  H      -9.328629      5.971360      7.175739
  H      -6.326710      4.474607      8.376681
  H      -5.461546      1.906657      5.075434
  H      -6.080311      0.785103      6.286307
  H      -7.608041      1.922149      4.904764
  H     -10.393371      3.310825      3.489479
  N      -0.707028      2.133832      4.634290
  H       0.199475      1.960766      4.194058
94
Coordinates from ORCA-job orca E -6660.548487136911
  N      -1.940585     -0.120851      5.209146
  Mo     -2.284820      1.915295      5.469772
  N      -4.028106      1.201525      6.410980
  C      -3.865378      0.621570      7.734781
  C      -2.428467      0.180976      7.980601
  N      -1.433140      1.132390      7.378964
  C      -0.230045      0.360967      6.945815
  C      -0.633663     -0.530494      5.733279
  C      -1.126449      2.259057      8.321857
  C      -1.098056      3.576634      7.547651
  N      -2.204454      3.513194      6.639139
  H       0.148077     -0.445816      4.957912
  H      -0.663747     -1.588746      6.041421
  H       0.537610      1.090908      6.665865
  H       0.146758     -0.239838      7.791516
  H      -1.174099      4.421947      8.252685
  H      -0.135363      3.675038      6.997550
  H      -1.951132      2.300964      9.044579
  H      -0.189957      2.047304      8.859979
  H      -4.528168     -0.257403      7.876336
  H      -4.159851      1.370349      8.492306
  H      -2.243360     -0.800888      7.539389
  H      -2.226203      0.094747      9.060288
  C      -5.269723      3.274099     -0.402713
  C      -6.057149      2.120439      0.158642
  O      -7.150010      1.813404     -0.305163
  C      -5.515681      1.340877      1.330200
  C      -6.458151      0.715655      2.147749
  C      -6.089557     -0.026837      3.274094
  O      -7.057569     -0.581112      4.030910
  C      -4.708222     -0.168798      3.593459
  C      -4.321729     -0.925585      4.791646
  O      -5.196926     -1.513650      5.476405
  C      -2.870383     -1.229557      5.126518
  C      -3.760629      0.428151      2.740785
  C      -4.140049      1.189560      1.641809
  O      -3.203115      1.779799      0.833551
  C      -9.069228      8.125084      3.634030
  C      -8.521453      6.856392      3.033822
  O      -9.165490      6.293551      2.102613
  C      -7.285464      6.285555      3.530201
  C      -6.578882      6.850317      4.619732
  C      -5.440648      6.267475      5.137033
  O      -4.763950      6.814042      6.197303
  C      -4.936859      5.046988      4.578338
  C      -3.843146      4.323960      5.126265
  O      -3.466534      3.214116      4.514960
  C      -3.053091      4.645379      6.367047
  C      -5.618413      4.504003      3.457497
  C      -6.765104      5.087510      2.940653
  O      -7.393735      4.499365      1.905287
  C     -11.749622      4.848786      4.078182
  C     -10.860460      5.331348      5.203943
  O     -11.151798      6.375075      5.788511
  C      -9.635576      4.565731      5.600292
  C      -8.921621      5.090430      6.690769
  C      -7.752014      4.511030      7.167704
  O      -7.110295      5.084847      8.210698
  C      -7.244913      3.339802      6.528201
  C      -5.954211      2.785025      6.955320
  O      -5.358173      3.249475      7.955276
  C      -5.376528      1.629351      6.146980
  C      -7.966581      2.803384      5.449034
  C      -9.137889      3.388597      4.974411
  O      -9.708380      2.745260      3.912406
  H      -4.785771      3.858449      0.390621
  H      -5.946929      3.904600     -0.989497
  H      -4.469061      2.890095     -1.052662
  H      -7.514895      0.827061      1.902982
  H      -6.551411     -1.086828      4.752227
  H      -2.914851     -1.848906      6.043705
  H      -2.513534     -1.916358      4.324822
  H      -2.697376      0.305713      2.962064
  H      -2.323066      1.612792      1.217867
  H      -9.348581      7.970595      4.687665
  H      -8.325082      8.934567      3.602650
  H      -9.961575      8.426626      3.074831
  H      -6.957078      7.761284      5.088155
  H      -5.290727      7.555468      6.547302
  H      -2.467695      5.574133      6.197694
  H      -3.738584      4.870088      7.204994
  H      -5.264622      3.569243      3.026149
  H      -8.222134      5.073955      1.755149
  H     -11.211291      4.917348      3.115028
  H     -12.094068      3.814777      4.239671
  H     -12.623767      5.506225      4.014269
  H      -9.306096      5.992788      7.166523
  H      -6.308061      4.491534      8.369634
  H      -5.463260      1.903582      5.085604
  H      -6.083951      0.784012      6.296542
  H      -7.624881      1.905680      4.935237
  H     -10.411596      3.292572      3.521383
  N      -0.714753      2.125129      4.633908
  H       0.195006      1.942073      4.204150
94
Coordinates from ORCA-job orca E -6660.548539496028
  N      -1.942108     -0.121545      5.210407
  Mo     -2.287111      1.915473      5.467242
  N      -4.025142      1.202957      6.417043
  C      -3.858637      0.626307      7.741213
  C      -2.422012      0.186390      7.983332
  N      -1.428316      1.136477      7.377138
  C      -0.226691      0.364591      6.941771
  C      -0.632546     -0.528458      5.731088
  C      -1.118116      2.265192      8.315644
  C      -1.093436      3.581064      7.537138
  N      -2.202576      3.514959      6.632968
  H       0.146555     -0.442434      4.953339
  H      -0.658972     -1.586606      6.039625
  H       0.541081      1.093601      6.659399
  H       0.152302     -0.235100      7.787244
  H      -1.167058      4.428746      8.239510
  H      -0.132662      3.677535      6.983246
  H      -1.937561      2.308044      9.044144
  H      -0.177940      2.056063      8.848494
  H      -4.520901     -0.252070      7.888268
  H      -4.150677      1.376729      8.498051
  H      -2.237906     -0.795903      7.542545
  H      -2.216973      0.100767      9.062545
  C      -5.284991      3.276522     -0.386724
  C      -6.065734      2.111820      0.161138
  O      -7.153700      1.798529     -0.309342
  C      -5.522291      1.329995      1.330802
  C      -6.462696      0.703961      2.149881
  C      -6.091143     -0.036263      3.276826
  O      -7.057085     -0.591297      4.036104
  C      -4.709696     -0.174539      3.595631
  C      -4.322460     -0.929013      4.794722
  O      -5.197402     -1.518833      5.477452
  C      -2.870789     -1.232028      5.131424
  C      -3.763810      0.422945      2.741116
  C      -4.145962      1.181296      1.640963
  O      -3.211188      1.770317      0.829745
  C      -9.072350      8.128560      3.636860
  C      -8.521587      6.863476      3.032030
  O      -9.162695      6.304346      2.096587
  C      -7.287904      6.289848      3.531169
  C      -6.583639      6.850851      4.624266
  C      -5.447285      6.265445      5.143279
  O      -4.774504      6.806963      6.208497
  C      -4.942351      5.047241      4.581237
  C      -3.848381      4.322918      5.127244
  O      -3.473095      3.214191      4.514081
  C      -3.057854      4.643762      6.367692
  C      -5.621646      4.508465      3.456953
  C      -6.767246      5.093208      2.939675
  O      -7.394827      4.507109      1.902523
  C     -11.733370      4.866118      4.058924
  C     -10.850595      5.337467      5.194304
  O     -11.142559      6.378668      5.783353
  C      -9.630683      4.565931      5.593360
  C      -8.921556      5.083176      6.690407
  C      -7.756410      4.498724      7.171275
  O      -7.119545      5.066960      8.220245
  C      -7.247810      3.329651      6.528826
  C      -5.960059      2.772554      6.961347
  O      -5.368677      3.234307      7.965444
  C      -5.375228      1.622339      6.150945
  C      -7.963804      2.800799      5.442192
  C      -9.131147      3.391281      4.963895
  O      -9.695799      2.756320      3.893898
  H      -4.818977      3.861875      0.416797
  H      -5.961264      3.902810     -0.978855
  H      -4.470704      2.904840     -1.026474
  H      -7.520159      0.813468      1.907482
  H      -6.549025     -1.097321      4.755601
  H      -2.915155     -1.847709      6.051010
  H      -2.513439     -1.921243      4.332846
  H      -2.699974      0.302619      2.960699
  H      -2.330937      1.615544      1.218611
  H      -9.348802      7.970639      4.690638
  H      -8.330420      8.940200      3.605964
  H      -9.966269      8.429189      3.079832
  H      -6.962366      7.760979      5.093767
  H      -5.305861      7.541879      6.565060
  H      -2.478404      5.576756      6.202837
  H      -3.744686      4.861236      7.206898
  H      -5.264324      3.576851      3.022207
  H      -8.220664      5.084759      1.749581
  H     -11.188551      4.935190      3.099665
  H     -12.085137      3.833467      4.213534
  H     -12.603253      5.528833      3.991823
  H      -9.305972      5.984837      7.167458
  H      -6.318190      4.473079      8.379676
  H      -5.462502      1.898677      5.090041
  H      -6.077401      0.771868      6.296147
  H      -7.619966      1.905958      4.924791
  H     -10.393352      3.308676      3.500035
  N      -0.714323      2.125911      4.633500
  H       0.197794      1.934715      4.212058
94
Coordinates from ORCA-job orca E -6660.548580508954
  N      -1.944058     -0.123935      5.209726
  Mo     -2.285979      1.914821      5.462351
  N      -4.025150      1.208271      6.415139
  C      -3.860751      0.629265      7.737748
  C      -2.425167      0.188367      7.980389
  N      -1.429791      1.137041      7.374312
  C      -0.228852      0.363299      6.940971
  C      -0.634956     -0.531120      5.731493
  C      -1.119295      2.266662      8.310865
  C      -1.090029      3.581216      7.529087
  N      -2.198448      3.516227      6.624536
  H       0.144547     -0.446658      4.953942
  H      -0.662110     -1.588836      6.041580
  H       0.540572      1.090193      6.657643
  H       0.148546     -0.235473      7.787806
  H      -1.161427      4.430831      8.229373
  H      -0.128460      3.672933      6.975727
  H      -1.939481      2.312299      9.038326
  H      -0.180392      2.057752      8.846346
  H      -4.523686     -0.249442      7.881714
  H      -4.155206      1.377033      8.496180
  H      -2.242500     -0.793934      7.538450
  H      -2.219914      0.101104      9.059395
  C      -5.259540      3.275516     -0.392387
  C      -6.049857      2.117170      0.156278
  O      -7.139285      1.811016     -0.315102
  C      -5.511678      1.331926      1.326603
  C      -6.456479      0.718041      2.149808
  C      -6.089523     -0.022272      3.278332
  O      -7.060276     -0.566288      4.040166
  C      -4.709057     -0.171478      3.596092
  C      -4.325586     -0.926271      4.796320
  O      -5.202342     -1.510844      5.480198
  C      -2.875436     -1.232383      5.137345
  C      -3.758959      0.415181      2.738366
  C      -4.136207      1.170776      1.634528
  O      -3.197268      1.745138      0.817722
  C      -9.082550      8.117749      3.640836
  C      -8.526725      6.856871      3.031383
  O      -9.160439      6.303847      2.087017
  C      -7.291393      6.285684      3.529557
  C      -6.590385      6.843986      4.626205
  C      -5.452520      6.260029      5.144001
  O      -4.783526      6.798838      6.213094
  C      -4.942620      5.046200      4.577032
  C      -3.849392      4.321008      5.123700
  O      -3.472110      3.213928      4.508998
  C      -3.060861      4.641165      6.365653
  C      -5.618104      4.511120      3.448561
  C      -6.765112      5.094249      2.932548
  O      -7.387950      4.512170      1.890398
  C     -11.744157      4.863963      4.076226
  C     -10.858619      5.337416      5.208467
  O     -11.152273      6.376681      5.800344
  C      -9.635790      4.568501      5.602640
  C      -8.923074      5.086637      6.697018
  C      -7.754500      4.504460      7.172344
  O      -7.114506      5.073907      8.218684
  C      -7.246324      3.336432      6.527026
  C      -5.957370      2.779719      6.956138
  O      -5.363375      3.240703      7.959268
  C      -5.374743      1.627462      6.146424
  C      -7.965829      2.806605      5.443169
  C      -9.136468      3.395141      4.970621
  O      -9.705985      2.759758      3.903254
  H      -4.794691      3.860391      0.412329
  H      -5.928746      3.904119     -0.989876
  H      -4.443713      2.896942     -1.026096
  H      -7.513611      0.836662      1.909982
  H      -6.556727     -1.075828      4.759801
  H      -2.923451     -1.840493      6.061886
  H      -2.518606     -1.928990      4.345390
  H      -2.696051      0.286167      2.957185
  H      -2.318022      1.587373      1.207700
  H      -9.359255      7.954199      4.693658
  H      -8.343238      8.932034      3.613491
  H      -9.976864      8.417853      3.084187
  H      -6.972669      7.750775      5.099307
  H      -5.320778      7.526760      6.575248
  H      -2.487337      5.578794      6.207629
  H      -3.750635      4.850070      7.204864
  H      -5.254952      3.584438      3.008019
  H      -8.213443      5.090159      1.735856
  H     -11.205094      4.938229      3.114039
  H     -12.089073      3.828896      4.230351
  H     -12.618093      5.521992      4.015188
  H      -9.307209      5.987504      7.175879
  H      -6.309977      4.482896      8.373268
  H      -5.461558      1.903612      5.085303
  H      -6.077052      0.777022      6.291239
  H      -7.622300      1.912917      4.923475
  H     -10.406272      3.311604      3.513287
  N      -0.708468      2.121839      4.636959
  H       0.206826      1.920143      4.227350
94
Coordinates from ORCA-job orca E -6660.548516200904
  N      -1.958453     -0.125338      5.215206
  Mo     -2.296527      1.915963      5.462238
  N      -4.031616      1.219962      6.431001
  C      -3.862777      0.644104      7.753216
  C      -2.427632      0.201229      7.990323
  N      -1.432921      1.144168      7.374601
  C      -0.236769      0.364067      6.940418
  C      -0.649069     -0.533253      5.735171
  C      -1.114952      2.277253      8.303534
  C      -1.085966      3.588078      7.514206
  N      -2.199184      3.522124      6.615904
  H       0.128303     -0.451349      4.955192
  H      -0.676546     -1.590313      6.047822
  H       0.535171      1.085999      6.651465
  H       0.140426     -0.232592      7.788846
  H      -1.150406      4.441851      8.210089
  H      -0.127058      3.672529      6.955317
  H      -1.930685      2.328454      9.035638
  H      -0.173769      2.070186      8.836017
  H      -4.526926     -0.233429      7.901385
  H      -4.154966      1.392543      8.511916
  H      -2.250258     -0.783198      7.550669
  H      -2.216049      0.116941      9.068280
  C      -5.181630      3.237490     -0.461780
  C      -5.986606      2.088857      0.087204
  O      -7.074108      1.788524     -0.391793
  C      -5.466849      1.309754      1.270402
  C      -6.425467      0.714022      2.091014
  C      -6.076082     -0.019920      3.229398
  O      -7.060448     -0.548513      3.985637
  C      -4.700780     -0.178188      3.563089
  C      -4.335757     -0.924232      4.774675
  O      -5.223025     -1.497101      5.453982
  C      -2.891863     -1.231745      5.139980
  C      -3.736580      0.390033      2.708288
  C      -4.096082      1.135990      1.591810
  O      -3.143579      1.687913      0.775256
  C      -9.102880      8.112984      3.652166
  C      -8.545920      6.853177      3.041022
  O      -9.179316      6.300247      2.096118
  C      -7.309506      6.283118      3.538180
  C      -6.605880      6.843746      4.631988
  C      -5.466008      6.261466      5.147873
  O      -4.794920      6.803086      6.214474
  C      -4.956367      5.047374      4.581333
  C      -3.863666      4.320853      5.128014
  O      -3.488602      3.213731      4.513160
  C      -3.071751      4.641974      6.367822
  C      -5.634692      4.509926      3.455722
  C      -6.783980      5.090723      2.942158
  O      -7.409289      4.505751      1.903257
  C     -11.753998      4.882573      4.118064
  C     -10.870987      5.348660      5.255324
  O     -11.166223      6.383832      5.853720
  C      -9.645722      4.580559      5.642814
  C      -8.932107      5.093884      6.739002
  C      -7.760628      4.512127      7.207880
  O      -7.120784      5.076677      8.256823
  C      -7.250990      3.349048      6.554176
  C      -5.960443      2.791617      6.976869
  O      -5.360666      3.250868      7.977599
  C      -5.382601      1.637351      6.165610
  C      -7.971762      2.823374      5.469251
  C      -9.144541      3.412209      5.002806
  O      -9.715769      2.782144      3.932885
  H      -4.725440      3.826823      0.344828
  H      -5.838190      3.864689     -1.074419
  H      -4.358777      2.848110     -1.079517
  H      -7.479488      0.840472      1.841360
  H      -6.569837     -1.056552      4.714351
  H      -2.954677     -1.830714      6.069659
  H      -2.525337     -1.937272      4.360694
  H      -2.677465      0.251602      2.938468
  H      -2.269834      1.528919      1.176969
  H      -9.374798      7.948136      4.705971
  H      -8.365921      8.929294      3.621164
  H     -10.000191      8.410689      3.099065
  H      -6.987180      7.751363      5.104348
  H      -5.335642      7.526644      6.580371
  H      -2.506437      5.585048      6.214674
  H      -3.760955      4.840663      7.210134
  H      -5.271473      3.582957      3.015535
  H      -8.234568      5.084266      1.747623
  H     -11.214936      4.966227      3.156475
  H     -12.096112      3.845309      4.263607
  H     -12.629718      5.538753      4.062019
  H      -9.317759      5.990664      7.224372
  H      -6.314527      4.486382      8.406841
  H      -5.474322      1.911873      5.104412
  H      -6.083598      0.786749      6.314661
  H      -7.626849      1.933968      4.943040
  H     -10.417664      3.335720      3.548098
  N      -0.718736      2.117788      4.636044
  H       0.196666      1.904937      4.232299
94
Coordinates from ORCA-job orca E -6660.548452423924
  N      -1.966220     -0.149401      5.216485
  Mo     -2.293162      1.896719      5.445922
  N      -4.025824      1.224863      6.437513
  C      -3.851681      0.659559      7.762515
  C      -2.416841      0.211006      7.995120
  N      -1.420978      1.140172      7.360784
  C      -0.233241      0.346337      6.928619
  C      -0.657611     -0.560099      5.734081
  C      -1.090295      2.281867      8.274488
  C      -1.062040      3.584060      7.470249
  N      -2.183197      3.514288      6.581904
  H       0.116648     -0.489681      4.949717
  H      -0.689785     -1.614270      6.056950
  H       0.542595      1.058680      6.626997
  H       0.143603     -0.243612      7.781973
  H      -1.115054      4.445667      8.157467
  H      -0.107660      3.655779      6.902464
  H      -1.900439      2.345334      9.012075
  H      -0.146481      2.078162      8.803741
  H      -4.519356     -0.214083      7.920830
  H      -4.138323      1.414010      8.517757
  H      -2.250065     -0.779635      7.564821
  H      -2.196177      0.137463      9.071931
  C      -5.186846      3.338736     -0.359831
  C      -5.997837      2.185967      0.172949
  O      -7.094306      1.909507     -0.299663
  C      -5.477433      1.378730      1.336782
  C      -6.437550      0.775732      2.150667
  C      -6.088966      0.011988      3.269645
  O      -7.075234     -0.524451      4.018911
  C      -4.714322     -0.166785      3.592462
  C      -4.350099     -0.935851      4.789021
  O      -5.238758     -1.502047      5.471424
  C      -2.907525     -1.249538      5.152222
  C      -3.748727      0.409175      2.744237
  C      -4.106878      1.181492      1.644993
  O      -3.153035      1.738370      0.833156
  C      -9.101413      8.089463      3.625567
  C      -8.545655      6.829129      3.013313
  O      -9.186286      6.270986      2.075941
  C      -7.308521      6.259066      3.509448
  C      -6.600960      6.825191      4.597795
  C      -5.459218      6.245816      5.113188
  O      -4.784874      6.794594      6.174515
  C      -4.951217      5.028267      4.552610
  C      -3.860707      4.300742      5.103342
  O      -3.489887      3.188796      4.495002
  C      -3.064607      4.628559      6.339208
  C      -5.633773      4.484138      3.433095
  C      -6.784738      5.061848      2.919416
  O      -7.411966      4.469517      1.886239
  C     -11.743173      4.859592      4.081428
  C     -10.879929      5.321073      5.235737
  O     -11.184317      6.354547      5.832428
  C      -9.651787      4.560856      5.629202
  C      -8.952478      5.071242      6.736490
  C      -7.778818      4.496414      7.209322
  O      -7.152683      5.056427      8.268897
  C      -7.254072      3.343183      6.549989
  C      -5.962252      2.792637      6.976457
  O      -5.366040      3.255718      7.977745
  C      -5.380416      1.634315      6.171413
  C      -7.960887      2.819947      5.455067
  C      -9.133949      3.403053      4.983001
  O      -9.688395      2.780244      3.899582
  H      -4.717273      3.907107      0.454369
  H      -5.843413      3.984370     -0.953005
  H      -4.373948      2.954487     -0.993841
  H      -7.492022      0.918112      1.911244
  H      -6.586862     -1.053901      4.732507
  H      -2.971363     -1.840510      6.087029
  H      -2.546622     -1.964459      4.378231
  H      -2.690670      0.255837      2.967930
  H      -2.278570      1.558014      1.224113
  H      -9.364695      7.925617      4.681942
  H      -8.367330      8.908004      3.586413
  H     -10.004021      8.383367      3.078933
  H      -6.980301      7.735538      5.066790
  H      -5.327264      7.517853      6.538978
  H      -2.505960      5.575158      6.185458
  H      -3.752185      4.822586      7.183542
  H      -5.274178      3.552725      2.998491
  H      -8.238590      5.045712      1.727967
  H     -11.188930      4.950386      3.128628
  H     -12.085022      3.820651      4.215560
  H     -12.619859      5.513771      4.015645
  H      -9.351233      5.959157      7.227758
  H      -6.345611      4.467999      8.423658
  H      -5.477028      1.898654      5.107943
  H      -6.076545      0.782096      6.330778
  H      -7.602443      1.939470      4.922523
  H     -10.390654      3.332960      3.513669
  N      -0.715260      2.086171      4.616789
  H       0.198731      1.858950      4.218015
94
Coordinates from ORCA-job orca E -6660.548561759711
  N      -1.938942     -0.122679      5.206352
  Mo     -2.277266      1.916551      5.462667
  N      -4.016581      1.217917      6.420873
  C      -3.852150      0.633466      7.740890
  C      -2.416001      0.187431      7.979580
  N      -1.419871      1.134050      7.372213
  C      -0.221720      0.356601      6.937192
  C      -0.631051     -0.533931      5.725482
  C      -1.105940      2.262415      8.309445
  C      -1.077230      3.577991      7.529524
  N      -2.186898      3.516865      6.625648
  H       0.148196     -0.449723      4.947452
  H      -0.660913     -1.592382      6.033585
  H       0.549792      1.081436      6.654511
  H       0.153594     -0.244795      7.783174
  H      -1.145004      4.426655      8.231222
  H      -0.116942      3.667361      6.974162
  H      -1.925318      2.308912      9.038147
  H      -0.166753      2.052563      8.843845
  H      -4.516843     -0.244593      7.881697
  H      -4.145014      1.378155      8.503409
  H      -2.238121     -0.794706      7.535312
  H      -2.206927      0.098424      9.057679
  C      -5.315765      3.278527     -0.376378
  C      -6.092767      2.114760      0.179769
  O      -7.183056      1.799544     -0.283546
  C      -5.541485      1.335140      1.347277
  C      -6.478188      0.719225      2.178189
  C      -6.100265     -0.019673      3.303884
  O      -7.063526     -0.563875      4.075034
  C      -4.717271     -0.167880      3.608963
  C      -4.324743     -0.924934      4.803967
  O      -5.197409     -1.509344      5.493334
  C      -2.873127     -1.228713      5.138306
  C      -3.775216      0.419424      2.742804
  C      -4.163342      1.177226      1.644111
  O      -3.232785      1.756156      0.820627
  C      -9.066911      8.131208      3.645530
  C      -8.507168      6.874810      3.029839
  O      -9.139763      6.323641      2.083644
  C      -7.275503      6.299530      3.531699
  C      -6.581366      6.849880      4.636558
  C      -5.446195      6.262837      5.156494
  O      -4.782282      6.795787      6.232094
  C      -4.932887      5.052713      4.584784
  C      -3.842884      4.323430      5.132723
  O      -3.464962      3.218137      4.515046
  C      -3.059456      4.636598      6.380196
  C      -5.601439      4.525092      3.449163
  C      -6.744516      5.112471      2.929096
  O      -7.359164      4.538238      1.877950
  C     -11.738834      4.838845      4.037176
  C     -10.859538      5.318882      5.171825
  O     -11.164284      6.353932      5.765198
  C      -9.635362      4.555926      5.574354
  C      -8.934121      5.076054      6.675660
  C      -7.765505      4.499394      7.158312
  O      -7.132898      5.071366      8.207896
  C      -7.248248      3.333810      6.516661
  C      -5.961938      2.780113      6.955928
  O      -5.376465      3.243884      7.962845
  C      -5.368623      1.630466      6.148526
  C      -7.955988      2.802313      5.426043
  C      -9.124752      3.386300      4.944079
  O      -9.680025      2.750950      3.869028
  H      -4.848786      3.868747      0.423425
  H      -5.995395      3.900468     -0.969338
  H      -4.502495      2.905688     -1.016685
  H      -7.537580      0.836021      1.947807
  H      -6.553677     -1.066026      4.794727
  H      -2.917855     -1.835213      6.064207
  H      -2.519429     -1.928218      4.346323
  H      -2.710836      0.291064      2.953320
  H      -2.349660      1.594908      1.200229
  H      -9.344623      7.960964      4.697126
  H      -8.330054      8.947713      3.623466
  H      -9.961523      8.431951      3.089524
  H      -6.966653      7.752942      5.114519
  H      -5.321948      7.521501      6.595281
  H      -2.493501      5.580675      6.235569
  H      -3.752830      4.828373      7.220395
  H      -5.238370      3.599340      3.006473
  H      -8.186269      5.113727      1.724647
  H     -11.195605      4.913914      3.077086
  H     -12.080504      3.802771      4.191876
  H     -12.615370      5.493007      3.971356
  H      -9.326896      5.973536      7.153944
  H      -6.325485      4.484629      8.364862
  H      -5.453168      1.904292      5.086813
  H      -6.066829      0.777012      6.293234
  H      -7.604489      1.910686      4.908198
  H     -10.377162      3.301961      3.472243
  N      -0.697640      2.124631      4.641633
  H       0.217320      1.918211      4.233863
94
Coordinates from ORCA-job orca E -6660.548542196610
  N      -1.954080     -0.129162      5.211780
  Mo     -2.291368      1.912121      5.457491
  N      -4.025932      1.220760      6.429436
  C      -3.856684      0.643354      7.751186
  C      -2.420527      0.198977      7.986029
  N      -1.426249      1.141267      7.368635
  C      -0.230611      0.359821      6.934338
  C      -0.644717     -0.537932      5.729620
  C      -1.107586      2.275641      8.296324
  C      -1.080045      3.586196      7.506521
  N      -2.193455      3.520299      6.608099
  H       0.131939     -0.457420      4.948721
  H      -0.672994     -1.594652      6.043363
  H       0.541205      1.081540      6.644373
  H       0.146511     -0.236574      7.782923
  H      -1.143574      4.440143      8.202099
  H      -0.122018      3.669776      6.946211
  H      -1.923332      2.327689      9.028557
  H      -0.166213      2.069053      8.828342
  H      -4.520973     -0.233966      7.898946
  H      -4.147489      1.391179      8.511257
  H      -2.244986     -0.785664      7.546345
  H      -2.206819      0.115553      9.063627
  C      -5.207177      3.258891     -0.425387
  C      -6.010246      2.110642      0.126308
  O      -7.096479      1.806226     -0.353281
  C      -5.484559      1.327690      1.303730
  C      -6.438844      0.723318      2.123036
  C      -6.083687     -0.017627      3.254950
  O      -7.063902     -0.555311      4.009447
  C      -4.706319     -0.174991      3.582082
  C      -4.334522     -0.926843      4.787493
  O      -5.218145     -1.500847      5.471066
  C      -2.888931     -1.234352      5.143440
  C      -3.746770      0.402611      2.728313
  C      -4.112443      1.157667      1.620265
  O      -3.165292      1.724180      0.807182
  C      -9.113996      8.093704      3.654384
  C      -8.559531      6.829268      3.050617
  O      -9.192486      6.272919      2.107691
  C      -7.320059      6.264407      3.544798
  C      -6.616861      6.825932      4.638342
  C      -5.474079      6.246999      5.150991
  O      -4.802743      6.788525      6.217720
  C      -4.960897      5.035966      4.581489
  C      -3.864097      4.313728      5.125250
  O      -3.486742      3.207316      4.510291
  C      -3.074304      4.634726      6.366883
  C      -5.639052      4.497445      3.456437
  C      -6.790737      5.075684      2.945265
  O      -7.415620      4.491615      1.905522
  C     -11.727118      4.901493      4.076746
  C     -10.852246      5.360866      5.223178
  O     -11.155901      6.388379      5.830151
  C      -9.629287      4.590842      5.615430
  C      -8.921529      5.101085      6.716884
  C      -7.753713      4.516403      7.191523
  O      -7.115946      5.079281      8.242732
  C      -7.244080      3.352068      6.540927
  C      -5.959330      2.788808      6.972852
  O      -5.366664      3.244157      7.979512
  C      -5.377474      1.635611      6.162755
  C      -7.958781      2.830072      5.450145
  C      -9.126514      3.422802      4.976250
  O      -9.692177      2.794567      3.902323
  H      -4.744860      3.847268      0.378273
  H      -5.867331      3.886947     -1.033457
  H      -4.389099      2.869314     -1.049422
  H      -7.493812      0.848265      1.877212
  H      -6.569751     -1.067581      4.733015
  H      -2.946802     -1.832743      6.073936
  H      -2.527835     -1.941295      4.362247
  H      -2.686569      0.266742      2.955314
  H      -2.289266      1.559965      1.201686
  H      -9.383473      7.936316      4.709790
  H      -8.376889      8.909449      3.616445
  H     -10.012594      8.388049      3.101527
  H      -7.001215      7.730503      5.114009
  H      -5.343590      7.511929      6.583616
  H      -2.515536      5.582333      6.218850
  H      -3.764843      4.822798      7.210824
  H      -5.275831      3.570912      3.015684
  H      -8.245338      5.064697      1.756500
  H     -11.181180      4.994674      3.119962
  H     -12.068116      3.862465      4.211243
  H     -12.603755      5.556311      4.020003
  H      -9.308230      5.997663      7.201686
  H      -6.309955      4.488789      8.393549
  H      -5.466630      1.909091      5.101385
  H      -6.077767      0.784531      6.312265
  H      -7.614227      1.939305      4.926433
  H     -10.390179      3.350211      3.513661
  N      -0.715200      2.113687      4.628814
  H       0.197906      1.900933      4.219866
94
Coordinates from ORCA-job orca E -6660.548461859709
  N      -1.967819     -0.135539      5.216538
  Mo     -2.297829      1.908591      5.452096
  N      -4.031350      1.232620      6.436956
  C      -3.860229      0.660937      7.760474
  C      -2.425911      0.211683      7.993270
  N      -1.429853      1.145589      7.366721
  C      -0.239290      0.355728      6.934973
  C      -0.659680     -0.547106      5.736067
  C      -1.103716      2.284720      8.285483
  C      -1.073552      3.589934      7.486110
  N      -2.189733      3.523322      6.591631
  H       0.116549     -0.474079      4.954085
  H      -0.691660     -1.602043      6.055441
  H       0.536072      1.071357      6.639298
  H       0.136329     -0.237321      7.786552
  H      -1.130273      4.449246      8.175603
  H      -0.117150      3.664138      6.921796
  H      -1.915763      2.344803      9.021209
  H      -0.160777      2.078847      8.815132
  H      -4.527746     -0.212722      7.915305
  H      -4.145818      1.413355      8.518042
  H      -2.256516     -0.776251      7.558448
  H      -2.208703      0.133208      9.070525
  C      -5.148820      3.256102     -0.450170
  C      -5.960876      2.109211      0.091409
  O      -7.046482      1.813174     -0.394493
  C      -5.451246      1.326293      1.276283
  C      -6.416981      0.730234      2.088265
  C      -6.076944     -0.010996      3.224837
  O      -7.067579     -0.542461      3.970282
  C      -4.704044     -0.175045      3.566184
  C      -4.347989     -0.925007      4.777103
  O      -5.240723     -1.491007      5.454903
  C      -2.907211     -1.237317      5.148559
  C      -3.732756      0.395043      2.720398
  C      -4.083209      1.148213      1.606157
  O      -3.124823      1.705097      0.799775
  C      -9.094519      8.112248      3.626051
  C      -8.530639      6.859443      3.006963
  O      -9.156451      6.314375      2.052471
  C      -7.297863      6.285999      3.508948
  C      -6.602442      6.839157      4.611788
  C      -5.466655      6.253310      5.132383
  O      -4.805366      6.785173      6.210141
  C      -4.953293      5.042790      4.562407
  C      -3.863425      4.314187      5.111935
  O      -3.491265      3.204106      4.500872
  C      -3.074394      4.635458      6.354069
  C      -5.623911      4.511721      3.429423
  C      -6.768350      5.096663      2.909892
  O      -7.386933      4.516605      1.864300
  C     -11.779635      4.866672      4.154896
  C     -10.896820      5.330964      5.293117
  O     -11.186081      6.371023      5.885900
  C      -9.665411      4.568550      5.672274
  C      -8.951807      5.080022      6.769370
  C      -7.776269      4.501821      7.232279
  O      -7.136652      5.063188      8.283174
  C      -7.261877      3.345262      6.571111
  C      -5.966818      2.794003      6.986887
  O      -5.369427      3.249338      7.991047
  C      -5.384548      1.643989      6.172304
  C      -7.982237      2.821786      5.484739
  C      -9.158864      3.407276      5.023817
  O      -9.725717      2.784007      3.947551
  H      -4.695573      3.842423      0.360259
  H      -5.799862      3.886556     -1.065406
  H      -4.323646      2.865262     -1.063852
  H      -7.468995      0.860378      1.832488
  H      -6.583579     -1.059556      4.696990
  H      -2.975707     -1.828662      6.082786
  H      -2.543054     -1.951490      4.375790
  H      -2.675726      0.253497      2.958216
  H      -2.253732      1.540177      1.204763
  H      -9.372871      7.937022      4.676615
  H      -8.359556      8.930717      3.607217
  H      -9.989091      8.412699      3.069992
  H      -6.987827      7.742848      5.088350
  H      -5.350025      7.504776      6.577930
  H      -2.518592      5.585016      6.209434
  H      -3.766632      4.819698      7.197596
  H      -5.259897      3.585744      2.988121
  H      -8.214046      5.092402      1.709674
  H     -11.238141      4.945890      3.194357
  H     -12.127097      3.831459      4.301933
  H     -12.652254      5.526703      4.096056
  H      -9.341637      5.971169      7.261651
  H      -6.329524      4.473525      8.430642
  H      -5.478634      1.917358      5.111243
  H      -6.081323      0.790486      6.323939
  H      -7.633623      1.937659      4.952324
  H     -10.425852      3.340579      3.563754
  N      -0.718286      2.101398      4.625895
  H       0.195313      1.876030      4.224760
94
Coordinates from ORCA-job orca E -6660.548541624598
  N      -1.955625     -0.133289      5.212301
  Mo     -2.283495      1.909987      5.457363
  N      -4.017408      1.229834      6.438236
  C      -3.846530      0.654439      7.760329
  C      -2.411560      0.203451      7.991483
  N      -1.414864      1.138256      7.367279
  C      -0.225304      0.348905      6.930560
  C      -0.647123     -0.547591      5.727097
  C      -1.086900      2.272904      8.291200
  C      -1.058217      3.581945      7.498636
  N      -2.175491      3.519420      6.604622
  H       0.127998     -0.470490      4.944273
  H      -0.679077     -1.604208      6.041325
  H       0.550111      1.065428      6.637513
  H       0.150346     -0.248553      7.779096
  H      -1.114585      4.437533      8.192808
  H      -0.102512      3.659486      6.933904
  H      -1.898536      2.329717      9.027758
  H      -0.143624      2.064348      8.819133
  H      -4.514017     -0.220030      7.911583
  H      -4.132674      1.404185      8.520299
  H      -2.243125     -0.783363      7.553856
  H      -2.193729      0.122081      9.068394
  C      -5.253766      3.291811     -0.389811
  C      -6.052316      2.141992      0.165576
  O      -7.154966      1.857092     -0.287656
  C      -5.515896      1.352456      1.333925
  C      -6.464453      0.763072      2.170677
  C      -6.100322      0.018295      3.297245
  O      -7.074525     -0.497387      4.074835
  C      -4.720678     -0.161393      3.599199
  C      -4.342543     -0.919816      4.797978
  O      -5.224855     -1.486764      5.488830
  C      -2.896438     -1.233777      5.146419
  C      -3.767363      0.399841      2.727600
  C      -4.140951      1.160327      1.625704
  O      -3.199240      1.709503      0.794616
  C      -9.079909      8.120582      3.655046
  C      -8.520216      6.866470      3.034488
  O      -9.159102      6.312749      2.093746
  C      -7.286699      6.291481      3.533103
  C      -6.589960      6.843335      4.635678
  C      -5.453627      6.256994      5.154351
  O      -4.789952      6.789519      6.230406
  C      -4.941148      5.046563      4.582995
  C      -3.851217      4.316205      5.130348
  O      -3.478133      3.209417      4.514052
  C      -3.061326      4.632063      6.373557
  C      -5.613033      4.516409      3.450582
  C      -6.757476      5.102467      2.931983
  O      -7.373070      4.526048      1.882681
  C     -11.742118      4.825168      4.038644
  C     -10.872643      5.304880      5.180957
  O     -11.180944      6.341157      5.770581
  C      -9.645145      4.548361      5.584715
  C      -8.948048      5.071140      6.687322
  C      -7.778168      4.498935      7.172182
  O      -7.154061      5.070522      8.226831
  C      -7.253996      3.336163      6.529908
  C      -5.964411      2.788844      6.967065
  O      -5.372192      3.262559      7.965740
  C      -5.372114      1.633631      6.166492
  C      -7.958252      2.801527      5.438567
  C      -9.128414      3.381231      4.954981
  O      -9.679908      2.745275      3.878022
  H      -4.771669      3.868852      0.410610
  H      -5.922450      3.930212     -0.977535
  H      -4.451085      2.904201     -1.034556
  H      -7.521839      0.905107      1.945013
  H      -6.575187     -1.007021      4.795967
  H      -2.952988     -1.832058      6.077081
  H      -2.541904     -1.942724      4.363823
  H      -2.705992      0.245203      2.934964
  H      -2.319061      1.530267      1.173107
  H      -9.348862      7.948039      4.708530
  H      -8.346178      8.939737      3.627588
  H      -9.979813      8.418545      3.106167
  H      -6.974643      7.746538      5.113859
  H      -5.332706      7.511263      6.597018
  H      -2.506276      5.582713      6.233096
  H      -3.752347      4.811000      7.218838
  H      -5.250328      3.590286      3.008122
  H      -8.198053      5.104452      1.725192
  H     -11.192483      4.902583      3.082335
  H     -12.082575      3.788175      4.189581
  H     -12.619548      5.477638      3.967615
  H      -9.346279      5.965878      7.166252
  H      -6.349868      4.481335      8.392540
  H      -5.462846      1.897050      5.102616
  H      -6.066033      0.778712      6.322859
  H      -7.601268      1.912488      4.919788
  H     -10.376938      3.295755      3.480047
  N      -0.706681      2.105973      4.627517
  H       0.204198      1.885909      4.217629
94
Coordinates from ORCA-job orca E -6660.548407898254
  N      -1.939844     -0.131761      5.207941
  Mo     -2.278055      1.909359      5.454565
  N      -4.018550      1.222959      6.419508
  C      -3.854599      0.636216      7.738257
  C      -2.418304      0.189721      7.976564
  N      -1.421950      1.134940      7.366951
  C      -0.223187      0.355982      6.936442
  C      -0.631844     -0.539801      5.728379
  C      -1.109529      2.267855      8.298982
  C      -1.076717      3.579830      7.511997
  N      -2.184550      3.517222      6.606046
  H       0.147614     -0.457849      4.950212
  H      -0.660687     -1.597048      6.040997
  H       0.548338      1.079536      6.650610
  H       0.151275     -0.241596      7.785494
  H      -1.142990      4.432296      8.209172
  H      -0.115597      3.662972      6.957326
  H      -1.931019      2.319052      9.025079
  H      -0.172140      2.060361      8.837603
  H      -4.519821     -0.242029      7.876900
  H      -4.148585      1.378825      8.502344
  H      -2.241967     -0.793099      7.532680
  H      -2.207752      0.101803      9.054448
  C      -5.308825      3.304403     -0.344015
  C      -6.074274      2.121066      0.186725
  O      -7.147457      1.787827     -0.303155
  C      -5.527272      1.335519      1.352416
  C      -6.465789      0.691329      2.159514
  C      -6.092323     -0.056697      3.280723
  O      -7.058199     -0.634370      4.023891
  C      -4.711709     -0.182542      3.607246
  C      -4.322874     -0.944220      4.800440
  O      -5.195637     -1.538128      5.481155
  C      -2.872010     -1.239487      5.144194
  C      -3.766721      0.432754      2.763773
  C      -4.151243      1.197388      1.668607
  O      -3.218441      1.803444      0.867325
  C      -9.089184      8.097654      3.626405
  C      -8.528984      6.838413      3.016464
  O      -9.156242      6.287926      2.066184
  C      -7.294184      6.269153      3.517695
  C      -6.602627      6.823045      4.622386
  C      -5.463933      6.242159      5.141572
  O      -4.802564      6.778613      6.217127
  C      -4.944154      5.034808      4.569696
  C      -3.852309      4.309763      5.119982
  O      -3.469521      3.205055      4.504245
  C      -3.071761      4.627093      6.368793
  C      -5.610391      4.503396      3.434440
  C      -6.756642      5.085114      2.914523
  O      -7.366103      4.510082      1.860785
  C     -11.722285      4.888500      4.054292
  C     -10.847768      5.355755      5.197966
  O     -11.163414      6.375226      5.812234
  C      -9.623438      4.589570      5.593723
  C      -8.921626      5.099270      6.699625
  C      -7.752717      4.517657      7.176007
  O      -7.117614      5.081261      8.228594
  C      -7.238146      3.355845      6.524960
  C      -5.955091      2.792544      6.960982
  O      -5.369612      3.242918      7.974189
  C      -5.369614      1.640992      6.149779
  C      -7.947154      2.834519      5.430219
  C      -9.114803      3.424763      4.953426
  O      -9.675213      2.796862      3.876304
  H      -4.865360      3.894356      0.469210
  H      -5.989699      3.920256     -0.941840
  H      -4.478932      2.952654     -0.975138
  H      -7.523368      0.790650      1.912888
  H      -6.551540     -1.142414      4.741502
  H      -2.919397     -1.840069      6.074011
  H      -2.512391     -1.943991      4.359205
  H      -2.704002      0.321851      2.991498
  H      -2.338305      1.649014      1.256637
  H      -9.368011      7.931444      4.678309
  H      -8.352212      8.914041      3.601870
  H      -9.983257      8.396383      3.068394
  H      -6.992526      7.723821      5.101008
  H      -5.346453      7.501210      6.580421
  H      -2.517950      5.579156      6.231510
  H      -3.768428      4.803795      7.209696
  H      -5.242629      3.579815      2.990680
  H      -8.195306      5.082284      1.705990
  H     -11.179395      4.987778      3.096037
  H     -12.053299      3.846184      4.188627
  H     -12.605158      5.535290      4.000617
  H      -9.313199      5.992976      7.186012
  H      -6.308647      4.494365      8.377864
  H      -5.454556      1.917076      5.088676
  H      -6.071246      0.790600      6.295397
  H      -7.598754      1.945195      4.906257
  H     -10.374761      3.350699      3.487442
  N      -0.697803      2.111616      4.634555
  H       0.215675      1.897425      4.227601
94
Coordinates from ORCA-job orca E -6660.548575537394
  N      -1.959265     -0.130993      5.213575
  Mo     -2.290847      1.911514      5.455951
  N      -4.024627      1.228976      6.434351
  C      -3.854613      0.652962      7.756791
  C      -2.419220      0.205058      7.989585
  N      -1.423726      1.142658      7.367646
  C      -0.231587      0.356003      6.933306
  C      -0.650625     -0.543081      5.730881
  C      -1.099860      2.278846      8.291297
  C      -1.069771      3.587153      7.497442
  N      -2.183856      3.523263      6.599758
  H       0.125435     -0.466774      4.949011
  H      -0.681716     -1.599028      6.046839
  H       0.542380      1.074480      6.640910
  H       0.144646     -0.239950      7.782583
  H      -1.128972      4.443558      8.190234
  H      -0.112565      3.664916      6.935123
  H      -1.913409      2.335526      9.025693
  H      -0.157547      2.070951      8.821070
  H      -4.520613     -0.222301      7.907779
  H      -4.141612      1.402964      8.516258
  H      -2.247245     -0.781015      7.552028
  H      -2.203638      0.123925      9.067029
  C      -5.188578      3.255088     -0.436886
  C      -6.002364      2.118823      0.123271
  O      -7.091111      1.820107     -0.354233
  C      -5.480791      1.335631      1.302355
  C      -6.437903      0.740355      2.124857
  C      -6.085935     -0.000447      3.257932
  O      -7.067863     -0.529620      4.015693
  C      -4.709073     -0.167530      3.582340
  C      -4.341614     -0.920120      4.788256
  O      -5.229382     -1.483584      5.475283
  C      -2.897816     -1.233206      5.146747
  C      -3.746973      0.400606      2.724999
  C      -4.109280      1.156296      1.616464
  O      -3.160053      1.714771      0.800287
  C      -9.099540      8.108280      3.648102
  C      -8.542154      6.847625      3.039276
  O      -9.170109      6.297405      2.089644
  C      -7.307230      6.277275      3.538200
  C      -6.606509      6.834398      4.635535
  C      -5.466982      6.251337      5.150637
  O      -4.798465      6.787589      6.221633
  C      -4.955200      5.040358      4.579929
  C      -3.860272      4.315449      5.123887
  O      -3.486159      3.207936      4.509189
  C      -3.070712      4.634314      6.366468
  C      -5.632021      4.505102      3.452585
  C      -6.780424      5.087545      2.938971
  O      -7.406643      4.504811      1.899102
  C     -11.750883      4.874055      4.091403
  C     -10.872895      5.337697      5.233823
  O     -11.173375      6.369395      5.835275
  C      -9.646262      4.572133      5.623439
  C      -8.937819      5.086178      6.722644
  C      -7.766913      4.506418      7.195295
  O      -7.126935      5.074492      8.242456
  C      -7.254385      3.343248      6.545369
  C      -5.967593      2.785334      6.977306
  O      -5.381439      3.238359      7.988963
  C      -5.377728      1.637395      6.165675
  C      -7.968695      2.818203      5.455732
  C      -9.139798      3.405906      4.983697
  O      -9.703584      2.775660      3.910036
  H      -4.717386      3.842678      0.362118
  H      -5.843693      3.887076     -1.046347
  H      -4.376696      2.853251     -1.061220
  H      -7.492328      0.871861      1.880332
  H      -6.575700     -1.043704      4.739416
  H      -2.959410     -1.829372      6.078437
  H      -2.539305     -1.943332      4.367244
  H      -2.687307      0.256433      2.949431
  H      -2.284263      1.544978      1.192912
  H      -9.376161      7.944490      4.700745
  H      -8.361447      8.923529      3.620587
  H      -9.994187      8.407081      3.091268
  H      -6.990044      7.738968      5.111781
  H      -5.338951      7.510757      6.588435
  H      -2.516941      5.585434      6.224017
  H      -3.762128      4.813284      7.211851
  H      -5.271043      3.577434      3.012561
  H      -8.237045      5.077160      1.752765
  H     -11.206269      4.959708      3.133220
  H     -12.094923      3.836960      4.232746
  H     -12.625707      5.531037      4.032208
  H      -9.326355      5.982162      7.207050
  H      -6.316530      4.489524      8.389472
  H      -5.466486      1.911233      5.104435
  H      -6.073768      0.782550      6.313473
  H      -7.621786      1.928241      4.932313
  H     -10.403146      3.329108      3.521219
  N      -0.714975      2.107349      4.624230
  H       0.195053      1.888890      4.211397
94
Coordinates from ORCA-job orca E -6660.548542481205
  N      -1.962082     -0.133393      5.214251
  Mo     -2.290817      1.910829      5.454128
  N      -4.023516      1.236390      6.440770
  C      -3.851147      0.660390      7.762217
  C      -2.416258      0.209872      7.991720
  N      -1.420546      1.144311      7.365365
  C      -0.230683      0.354951      6.930140
  C      -0.652898     -0.545318      5.729727
  C      -1.093151      2.281739      8.285711
  C      -1.063005      3.588530      7.488555
  N      -2.179655      3.524538      6.594272
  H       0.121867     -0.469820      4.946419
  H      -0.683601     -1.601025      6.046963
  H       0.544180      1.071045      6.634396
  H       0.145923     -0.239879      7.780042
  H      -1.118324      4.446594      8.179680
  H      -0.107246      3.662623      6.923447
  H      -1.904935      2.340918      9.021885
  H      -0.150074      2.074887      8.814805
  H      -4.518381     -0.214183      7.913930
  H      -4.137003      1.409432      8.522907
  H      -2.248464     -0.777216      7.554199
  H      -2.196931      0.129056      9.068358
  C      -5.201272      3.260355     -0.430012
  C      -6.002262      2.107857      0.116380
  O      -7.097372      1.817342     -0.351259
  C      -5.480213      1.325767      1.296449
  C      -6.438271      0.733010      2.119802
  C      -6.087536     -0.006671      3.254072
  O      -7.071563     -0.530468      4.013546
  C      -4.711341     -0.174411      3.580090
  C      -4.344633     -0.925226      4.787244
  O      -5.231228     -1.495522      5.469365
  C      -2.901249     -1.235321      5.149736
  C      -3.747968      0.391841      2.722652
  C      -4.108883      1.144502      1.611361
  O      -3.157757      1.697483      0.793688
  C      -9.098883      8.110274      3.653397
  C      -8.537206      6.857085      3.032753
  O      -9.171826      6.306004      2.087518
  C      -7.301437      6.285416      3.529726
  C      -6.608122      6.834790      4.635774
  C      -5.471744      6.248735      5.154791
  O      -4.812952      6.776728      6.236063
  C      -4.955229      5.041959      4.579616
  C      -3.864359      4.312878      5.126765
  O      -3.488678      3.207250      4.510002
  C      -3.076081      4.630121      6.370879
  C      -5.623128      4.515117      3.443201
  C      -6.767656      5.100802      2.924421
  O      -7.378928      4.528565      1.870304
  C     -11.745666      4.864069      4.084511
  C     -10.875869      5.331610      5.231494
  O     -11.176039      6.369155      5.823166
  C      -9.648313      4.570545      5.625871
  C      -8.944272      5.086608      6.727110
  C      -7.773684      4.509083      7.203704
  O      -7.145762      5.072092      8.260722
  C      -7.254632      3.348703      6.552503
  C      -5.962707      2.798214      6.978804
  O      -5.360130      3.271200      7.971763
  C      -5.378127      1.642335      6.173709
  C      -7.966472      2.820259      5.462955
  C      -9.137728      3.405182      4.988223
  O      -9.696041      2.777056      3.910156
  H      -4.733543      3.841398      0.375942
  H      -5.864104      3.894277     -1.029013
  H      -4.387446      2.874883     -1.061989
  H      -7.492795      0.866083      1.876002
  H      -6.581437     -1.039739      4.741477
  H      -2.964113     -1.827723      6.083821
  H      -2.540492     -1.948912      4.374594
  H      -2.688966      0.246892      2.948857
  H      -2.282610      1.526825      1.187490
  H      -9.368085      7.937014      4.706614
  H      -8.366082      8.930395      3.626662
  H      -9.998787      8.407355      3.104109
  H      -6.996542      7.734540      5.117362
  H      -5.358951      7.494598      6.605376
  H      -2.529971      5.586525      6.236248
  H      -3.769147      4.797838      7.217301
  H      -5.256020      3.592921      2.996469
  H      -8.202668      5.108255      1.711276
  H     -11.194186      4.944666      3.129616
  H     -12.091587      3.827870      4.228244
  H     -12.619554      5.521558      4.016361
  H      -9.338315      5.979651      7.212605
  H      -6.345862      4.476680      8.424643
  H      -5.472977      1.907054      5.110591
  H      -6.072880      0.788507      6.332803
  H      -7.614084      1.933257      4.937772
  H     -10.392376      3.332577      3.517879
  N      -0.713800      2.104064      4.624015
  H       0.196105      1.878499      4.214840
94
Coordinates from ORCA-job orca E -6660.548672042179
  N      -1.957953     -0.135088      5.213616
  Mo     -2.285275      1.908916      5.453899
  N      -4.019782      1.234524      6.437017
  C      -3.849531      0.658013      7.758920
  C      -2.414661      0.206717      7.990316
  N      -1.417758      1.140924      7.365603
  C      -0.227853      0.350948      6.931177
  C      -0.649603     -0.548450      5.729836
  C      -1.090732      2.277789      8.287126
  C      -1.058442      3.584840      7.490970
  N      -2.173422      3.522548      6.594171
  H       0.125940     -0.473728      4.947197
  H      -0.681886     -1.604199      6.046819
  H       0.547492      1.067063      6.636843
  H       0.147630     -0.244721      7.781038
  H      -1.114354      4.442521      8.182495
  H      -0.101697      3.658622      6.927609
  H      -1.903763      2.337445      9.021953
  H      -0.148621      2.069423      8.817213
  H      -4.517312     -0.216171      7.909788
  H      -4.135365      1.407690      8.519142
  H      -2.246351     -0.780346      7.553205
  H      -2.197065      0.126065      9.067360
  C      -5.233271      3.285431     -0.396613
  C      -6.031354      2.132007      0.151570
  O      -7.124000      1.835351     -0.318145
  C      -5.500972      1.343960      1.323666
  C      -6.453076      0.743725      2.148416
  C      -6.094412     -0.001102      3.276728
  O      -7.072207     -0.531202      4.039538
  C      -4.716103     -0.168494      3.593331
  C      -4.342900     -0.925192      4.794672
  O      -5.227295     -1.493842      5.481486
  C      -2.897850     -1.236355      5.149552
  C      -3.758756      0.403757      2.733330
  C      -4.127489      1.163893      1.629732
  O      -3.182382      1.725199      0.810699
  C      -9.089402      8.110575      3.650942
  C      -8.528892      6.856279      3.031601
  O      -9.162258      6.306575      2.084930
  C      -7.294357      6.283138      3.529650
  C      -6.598108      6.835445      4.632299
  C      -5.460625      6.250544      5.149961
  O      -4.797898      6.782300      6.226886
  C      -4.946150      5.041743      4.576995
  C      -3.854590      4.313373      5.123628
  O      -3.480630      3.206292      4.508184
  C      -3.066276      4.630291      6.367789
  C      -5.617737      4.511193      3.444539
  C      -6.763650      5.095637      2.927355
  O      -7.380671      4.518014      1.879414
  C     -11.742516      4.850380      4.059279
  C     -10.872173      5.322355      5.204143
  O     -11.181717      6.353021      5.802876
  C      -9.645775      4.561733      5.603510
  C      -8.946015      5.079191      6.706877
  C      -7.775429      4.504312      7.186676
  O      -7.146006      5.074067      8.239260
  C      -7.254230      3.342938      6.539525
  C      -5.965183      2.791763      6.973203
  O      -5.378150      3.251332      7.981574
  C      -5.373989      1.640279      6.166768
  C      -7.961447      2.813373      5.447501
  C      -9.131728      3.396498      4.968245
  O      -9.686451      2.764935      3.890412
  H      -4.762513      3.866072      0.407850
  H      -5.899231      3.919394     -0.992184
  H      -4.421836      2.901431     -1.032640
  H      -7.509108      0.876032      1.910928
  H      -6.576199     -1.043010      4.761778
  H      -2.957107     -1.831558      6.082074
  H      -2.540752     -1.947830      4.370396
  H      -2.698189      0.259315      2.952274
  H      -2.304530      1.552225      1.197384
  H      -9.362436      7.937985      4.703331
  H      -8.354556      8.928885      3.626840
  H      -9.986918      8.409886      3.098925
  H      -6.984296      7.737434      5.111496
  H      -5.341380      7.502959      6.594460
  H      -2.517219      5.584839      6.231389
  H      -3.759008      4.801103      7.213620
  H      -5.254042      3.585807      3.001537
  H      -8.208773      5.092720      1.726356
  H     -11.193474      4.934740      3.103288
  H     -12.082599      3.812236      4.203014
  H     -12.620076      5.503181      3.993436
  H      -9.341483      5.973313      7.189220
  H      -6.338298      4.487782      8.396890
  H      -5.463906      1.908857      5.104200
  H      -6.068707      0.785263      6.319258
  H      -7.607451      1.925048      4.925592
  H     -10.383977      3.317451      3.496195
  N      -0.708700      2.100851      4.622658
  H       0.200011      1.876984      4.210010
94
Coordinates from ORCA-job orca E -6660.548670616912
  N      -1.957124     -0.133495      5.212473
  Mo     -2.286388      1.910001      5.454161
  N      -4.019344      1.232804      6.437340
  C      -3.847747      0.655262      7.758770
  C      -2.412250      0.205356      7.988725
  N      -1.416784      1.141516      7.364611
  C      -0.226043      0.353667      6.928592
  C      -0.647647     -0.545491      5.727042
  C      -1.090692      2.278010      8.286920
  C      -1.059979      3.585825      7.491849
  N      -2.174779      3.523149      6.594919
  H       0.127051     -0.469334      4.943721
  H      -0.678204     -1.601420      6.043445
  H       0.548016      1.071223      6.634281
  H       0.151025     -0.242209      7.777582
  H      -1.116839      4.442887      8.184012
  H      -0.103429      3.661207      6.928368
  H      -1.903416      2.336123      9.022201
  H      -0.148068      2.070051      8.816222
  H      -4.514354     -0.219759      7.909404
  H      -4.133734      1.404050      8.519786
  H      -2.242859     -0.780956      7.550374
  H      -2.194170      0.123753      9.065614
  C      -5.234427      3.279331     -0.396175
  C      -6.032693      2.125896      0.151394
  O      -7.118564      1.819805     -0.327891
  C      -5.502421      1.338638      1.323921
  C      -6.453705      0.732953      2.145529
  C      -6.094237     -0.011233      3.274016
  O      -7.071278     -0.549093      4.032145
  C      -4.715683     -0.171687      3.594138
  C      -4.341159     -0.926623      4.796171
  O      -5.224507     -1.494891      5.484711
  C      -2.895513     -1.236041      5.150032
  C      -3.759096      0.406304      2.737115
  C      -4.128928      1.165647      1.633459
  O      -3.185072      1.733644      0.817627
  C      -9.088743      8.117450      3.647542
  C      -8.530918      6.858753      3.034813
  O      -9.158876      6.311413      2.083365
  C      -7.298284      6.284689      3.535637
  C      -6.602454      6.835547      4.639230
  C      -5.465934      6.248928      5.157063
  O      -4.802470      6.779450      6.234104
  C      -4.952322      5.040239      4.583058
  C      -3.859740      4.312224      5.128029
  O      -3.484332      3.206762      4.510539
  C      -3.071519      4.628423      6.372469
  C      -5.624082      4.511103      3.449945
  C      -6.769034      5.097442      2.932913
  O      -7.387416      4.522408      1.884202
  C     -11.738499      4.858682      4.056585
  C     -10.868216      5.326946      5.203007
  O     -11.172585      6.360914      5.798629
  C      -9.642213      4.564767      5.600826
  C      -8.938957      5.083523      6.701309
  C      -7.769447      4.506506      7.180928
  O      -7.136454      5.076616      8.231269
  C      -7.252829      3.341887      6.536724
  C      -5.965910      2.788138      6.973035
  O      -5.375151      3.255029      7.975787
  C      -5.373908      1.636670      6.167462
  C      -7.962773      2.811427      5.446871
  C      -9.132197      3.396511      4.967702
  O      -9.691212      2.762215      3.893778
  H      -4.769589      3.863693      0.408994
  H      -5.898622      3.909700     -0.997441
  H      -4.418478      2.895313     -1.026482
  H      -7.509681      0.859810      1.905017
  H      -6.574488     -1.062600      4.752921
  H      -2.953250     -1.830948      6.082858
  H      -2.538533     -1.947327      4.370712
  H      -2.698248      0.267613      2.958797
  H      -2.307228      1.565588      1.206439
  H      -9.367496      7.949439      4.699048
  H      -8.350198      8.932457      3.624568
  H      -9.982255      8.418959      3.090300
  H      -6.987700      7.737885      5.118420
  H      -5.344710      7.500909      6.601840
  H      -2.525814      5.585175      6.238323
  H      -3.764318      4.794368      7.219440
  H      -5.260849      3.586059      3.006006
  H      -8.214440      5.098525      1.732679
  H     -11.187562      4.940865      3.101572
  H     -12.083065      3.821973      4.199715
  H     -12.613216      5.515087      3.989277
  H      -9.331134      5.980050      7.181848
  H      -6.329931      4.488884      8.388380
  H      -5.464388      1.904263      5.104739
  H      -6.067651      0.781057      6.321061
  H      -7.612807      1.919914      4.927898
  H     -10.388936      3.314513      3.499784
  N      -0.711332      2.103622      4.620366
  H       0.196199      1.881072      4.204372
94
Coordinates from ORCA-job orca E -6660.548690410850
  N      -1.957556     -0.133943      5.213026
  Mo     -2.286972      1.909873      5.452704
  N      -4.020508      1.235177      6.436578
  C      -3.849766      0.657033      7.757855
  C      -2.414416      0.207044      7.988489
  N      -1.418719      1.142969      7.364479
  C      -0.227660      0.354758      6.930107
  C      -0.648504     -0.545570      5.729135
  C      -1.093598      2.280447      8.285853
  C      -1.061145      3.587414      7.489248
  N      -2.174603      3.524691      6.590677
  H       0.126880     -0.470372      4.946400
  H      -0.679460     -1.601180      6.046583
  H       0.546652      1.072010      6.635716
  H       0.148756     -0.240387      7.779913
  H      -1.118195      4.445382      8.180247
  H      -0.103884      3.661245      6.926816
  H      -1.907293      2.339701      9.019991
  H      -0.151752      2.072825      8.816706
  H      -4.516628     -0.217909      7.907827
  H      -4.136194      1.405595      8.518979
  H      -2.244934     -0.779364      7.550375
  H      -2.196688      0.125660      9.065477
  C      -5.222910      3.275856     -0.403224
  C      -6.021112      2.121146      0.141682
  O      -7.109501      1.819530     -0.334693
  C      -5.493645      1.334904      1.316245
  C      -6.447162      0.733246      2.138177
  C      -6.090591     -0.009644      3.268484
  O      -7.069869     -0.541751      4.027706
  C      -4.712622     -0.173420      3.589857
  C      -4.340618     -0.927803      4.793047
  O      -5.225094     -1.497282      5.479123
  C      -2.895682     -1.236660      5.150161
  C      -3.753877      0.400743      2.732605
  C      -4.120826      1.159054      1.627300
  O      -3.174786      1.723004      0.811180
  C      -9.095569      8.108095      3.644402
  C      -8.534607      6.851938      3.029399
  O      -9.163409      6.302698      2.079564
  C      -7.300618      6.279980      3.529582
  C      -6.606335      6.831382      4.633898
  C      -5.469385      6.246175      5.152401
  O      -4.808032      6.776708      6.230719
  C      -4.953607      5.038453      4.578322
  C      -3.860878      4.311346      5.124223
  O      -3.484590      3.205839      4.507345
  C      -3.074143      4.627959      6.369602
  C      -5.623696      4.508811      3.444463
  C      -6.768918      5.093856      2.926528
  O      -7.384828      4.518776      1.876400
  C     -11.738320      4.870917      4.068770
  C     -10.869410      5.333936      5.218352
  O     -11.176919      6.362779      5.821223
  C      -9.643516      4.570270      5.613531
  C      -8.942259      5.082882      6.718141
  C      -7.772534      4.504389      7.195470
  O      -7.141784      5.068878      8.250172
  C      -7.253549      3.344505      6.544355
  C      -5.965549      2.790283      6.976930
  O      -5.377045      3.248795      7.984947
  C      -5.374662      1.640996      6.167510
  C      -7.962159      2.819602      5.450892
  C      -9.131681      3.406329      4.974032
  O      -9.688907      2.778151      3.895538
  H      -4.757917      3.858238      0.403316
  H      -5.887177      3.907807     -1.002767
  H      -4.407135      2.893274     -1.034572
  H      -7.502648      0.862720      1.896823
  H      -6.575204     -1.052598      4.751888
  H      -2.955358     -1.830490      6.083575
  H      -2.537154     -1.948863      4.372361
  H      -2.693562      0.259498      2.955255
  H      -2.297718      1.553511      1.201145
  H      -9.372434      7.937925      4.696096
  H      -8.359552      8.925401      3.621359
  H      -9.990768      8.407478      3.088709
  H      -6.993564      7.732653      5.113521
  H      -5.352089      7.496608      6.598833
  H      -2.530804      5.586286      6.237575
  H      -3.768154      4.790633      7.216272
  H      -5.258704      3.584446      3.000499
  H      -8.211391      5.095235      1.722758
  H     -11.187020      4.959872      3.114585
  H     -12.081005      3.832700      4.205451
  H     -12.614217      5.526105      4.004954
  H      -9.336066      5.975966      7.203744
  H      -6.334709      4.481097      8.404960
  H      -5.464639      1.912236      5.105681
  H      -6.069179      0.785475      6.318215
  H      -7.610650      1.931657      4.926847
  H     -10.386563      3.332375      3.504078
  N      -0.711046      2.102178      4.620352
  H       0.196574      1.877278      4.205813
94
Coordinates from ORCA-job orca E -6660.548696090502
  N      -1.963608     -0.138039      5.215484
  Mo     -2.285515      1.907824      5.451483
  N      -4.018459      1.241676      6.442102
  C      -3.846351      0.667338      7.764570
  C      -2.412084      0.213270      7.993175
  N      -1.414512      1.143048      7.363036
  C      -0.227881      0.348847      6.927617
  C      -0.654943     -0.552869      5.729774
  C      -1.082395      2.281842      8.280087
  C      -1.048106      3.586586      7.479546
  N      -2.164432      3.525220      6.584485
  H       0.118989     -0.481781      4.945201
  H      -0.688499     -1.607707      6.049637
  H       0.548642      1.062008      6.629154
  H       0.148229     -0.245456      7.778130
  H      -1.099902      4.446707      8.168273
  H      -0.092409      3.655304      6.913992
  H      -1.893344      2.345847      9.016865
  H      -0.139521      2.072903      8.808672
  H      -4.515499     -0.205246      7.918613
  H      -4.129301      1.418673      8.524215
  H      -2.247586     -0.775327      7.558037
  H      -2.191655      0.134808      9.069799
  C      -5.223881      3.287781     -0.393958
  C      -6.022930      2.131740      0.147257
  O      -7.113163      1.834872     -0.327771
  C      -5.496846      1.342362      1.320415
  C      -6.451701      0.744262      2.143469
  C      -6.096432     -0.000787      3.272795
  O      -7.076705     -0.529428      4.033448
  C      -4.719027     -0.169826      3.592570
  C      -4.349380     -0.924386      4.796117
  O      -5.235911     -1.488980      5.483284
  C      -2.905656     -1.237578      5.154550
  C      -3.758910      0.400507      2.734209
  C      -4.124283      1.160099      1.629196
  O      -3.176931      1.719307      0.811383
  C      -9.090111      8.113992      3.661918
  C      -8.530127      6.861163      3.039198
  O      -9.162292      6.315936      2.089111
  C      -7.296300      6.285677      3.536457
  C      -6.600214      6.834641      4.640902
  C      -5.462951      6.247996      5.157179
  O      -4.800849      6.775905      6.236361
  C      -4.948401      5.041029      4.580635
  C      -3.856322      4.311572      5.124974
  O      -3.483526      3.205244      4.507850
  C      -3.066805      4.627328      6.368916
  C      -5.620311      4.513379      3.447048
  C      -6.766005      5.099490      2.931257
  O      -7.383173      4.524669      1.881869
  C     -11.743656      4.841609      4.051531
  C     -10.875482      5.316543      5.196791
  O     -11.186453      6.348499      5.792595
  C      -9.648356      4.558413      5.598473
  C      -8.948935      5.080263      6.699968
  C      -7.777885      4.508027      7.181707
  O      -7.149239      5.081834      8.232531
  C      -7.255662      3.344869      6.538539
  C      -5.966149      2.796372      6.973917
  O      -5.377901      3.261230      7.979285
  C      -5.373589      1.643171      6.171081
  C      -7.962522      2.810911      5.448383
  C      -9.133174      3.391559      4.967061
  O      -9.687257      2.756265      3.891063
  H      -4.756495      3.865889      0.414282
  H      -5.888158      3.923370     -0.989601
  H      -4.409981      2.906523     -1.028504
  H      -7.507094      0.878122      1.904000
  H      -6.583060     -1.042754      4.756238
  H      -2.967586     -1.829157      6.089256
  H      -2.549286     -1.952840      4.378672
  H      -2.699052      0.254777      2.955712
  H      -2.300035      1.545980      1.200068
  H      -9.365134      7.937864      4.713164
  H      -8.354208      8.931461      3.642066
  H      -9.986294      8.416393      3.109446
  H      -6.986340      7.735322      5.122573
  H      -5.344816      7.494834      6.606566
  H      -2.525860      5.587052      6.238537
  H      -3.759474      4.786368      7.217436
  H      -5.256310      3.589440      3.001317
  H      -8.210832      5.100497      1.729801
  H     -11.192420      4.921878      3.096495
  H     -12.085220      3.804362      4.198332
  H     -12.620409      5.495046      3.981508
  H      -9.345143      5.975686      7.179277
  H      -6.340710      4.497153      8.392088
  H      -5.464888      1.907573      5.107622
  H      -6.066315      0.787249      6.327559
  H      -7.608132      1.920808      4.929858
  H     -10.384917      3.307278      3.494975
  N      -0.711102      2.093185      4.614350
  H       0.193577      1.863086      4.196271
94
Coordinates from ORCA-job orca E -6660.548711160439
  N      -1.962274     -0.137521      5.214896
  Mo     -2.285350      1.908278      5.450347
  N      -4.018164      1.242653      6.441202
  C      -3.846143      0.666403      7.763043
  C      -2.411513      0.213072      7.991487
  N      -1.414639      1.144086      7.362231
  C      -0.227157      0.350940      6.927244
  C      -0.653464     -0.551484      5.729616
  C      -1.084246      2.283279      8.279402
  C      -1.049085      3.587925      7.478590
  N      -2.163661      3.526753      6.581282
  H       0.120698     -0.480536      4.945245
  H      -0.686649     -1.606172      6.050013
  H       0.548752      1.064817      6.628877
  H       0.149331     -0.243005      7.777858
  H      -1.101839      4.448261      8.166922
  H      -0.092654      3.656348      6.914362
  H      -1.896236      2.347229      9.015086
  H      -0.141993      2.074671      8.809217
  H      -4.514734     -0.206781      7.915758
  H      -4.129760      1.416609      8.523591
  H      -2.246138     -0.775015      7.555569
  H      -2.191228      0.134009      9.068121
  C      -5.220771      3.284799     -0.395391
  C      -6.021243      2.130458      0.147153
  O      -7.109992      1.831578     -0.330021
  C      -5.495262      1.340947      1.320236
  C      -6.450049      0.743538      2.143771
  C      -6.094607     -0.001193      3.273279
  O      -7.074657     -0.528818      4.034711
  C      -4.717015     -0.171117      3.592173
  C      -4.347215     -0.925728      4.795595
  O      -5.233833     -1.488950      5.483873
  C      -2.903457     -1.237737      5.154738
  C      -3.757051      0.398243      2.732966
  C      -4.122628      1.158124      1.628289
  O      -3.175656      1.717117      0.809876
  C      -9.092781      8.110790      3.654950
  C      -8.530976      6.858210      3.033429
  O      -9.161038      6.312315      2.082413
  C      -7.297676      6.283438      3.532574
  C      -6.603962      6.831746      4.638808
  C      -5.467404      6.245107      5.156604
  O      -4.807642      6.772090      6.237632
  C      -4.951222      5.038966      4.579694
  C      -3.858794      4.310227      5.124313
  O      -3.484364      3.204870      4.506389
  C      -3.070952      4.625483      6.369599
  C      -5.621057      4.511848      3.444621
  C      -6.765943      5.098135      2.927268
  O      -7.381154      4.524580      1.875964
  C     -11.740301      4.853626      4.055365
  C     -10.874612      5.321846      5.205283
  O     -11.186281      6.350949      5.805616
  C      -9.648024      4.561745      5.604948
  C      -8.949684      5.078854      6.709355
  C      -7.779249      4.504427      7.189903
  O      -7.151557      5.073446      8.243966
  C      -7.256535      3.343954      6.542542
  C      -5.967324      2.794229      6.976983
  O      -5.379518      3.256980      7.983629
  C      -5.373492      1.644040      6.170829
  C      -7.962491      2.814431      5.449583
  C      -9.132514      3.397286      4.969364
  O      -9.686042      2.765887      3.890800
  H      -4.753074      3.863582      0.412183
  H      -5.884234      3.920263     -0.992107
  H      -4.407050      2.901882     -1.029183
  H      -7.505462      0.877981      1.904757
  H      -6.580846     -1.041555      4.757937
  H      -2.965501     -1.828559      6.089950
  H      -2.546631     -1.953494      4.379424
  H      -2.697125      0.251812      2.953720
  H      -2.298542      1.543261      1.197829
  H      -9.370132      7.934624      4.705584
  H      -8.357127      8.928521      3.636778
  H      -9.987858      8.412822      3.100483
  H      -6.991551      7.731654      5.120723
  H      -5.352594      7.490360      6.607654
  H      -2.534171      5.587965      6.242990
  H      -3.764798      4.778142      7.218413
  H      -5.255970      3.588353      2.998893
  H      -8.208150      5.100939      1.722877
  H     -11.186632      4.938854      3.102184
  H     -12.082768      3.815780      4.195627
  H     -12.616516      5.507916      3.986745
  H      -9.346296      5.972287      7.192041
  H      -6.343537      4.487753      8.402087
  H      -5.464486      1.911444      5.108120
  H      -6.065676      0.787217      6.324731
  H      -7.608069      1.926037      4.928200
  H     -10.383642      3.318246      3.496525
  N      -0.711161      2.093518      4.612828
  H       0.192525      1.862259      4.193247
94
Coordinates from ORCA-job orca E -6660.548744488434
  N      -1.967201     -0.140981      5.216391
  Mo     -2.285045      1.907084      5.444776
  N      -4.016529      1.253183      6.444242
  C      -3.843503      0.675665      7.765702
  C      -2.409029      0.220173      7.991446
  N      -1.412131      1.147840      7.357654
  C      -0.227012      0.351112      6.923035
  C      -0.658268     -0.555760      5.730354
  C      -1.079014      2.290131      8.269664
  C      -1.038282      3.591492      7.462851
  N      -2.150629      3.532367      6.562606
  H       0.114779     -0.490597      4.944343
  H      -0.693320     -1.608838      6.055823
  H       0.549380      1.062495      6.619893
  H       0.150584     -0.240339      7.774917
  H      -1.087863      4.455286      8.146888
  H      -0.081289      3.652673      6.899225
  H      -1.891242      2.359956      9.004676
  H      -0.137731      2.080840      8.800998
  H      -4.512907     -0.196671      7.919049
  H      -4.125277      1.425764      8.527076
  H      -2.246494     -0.768925      7.556840
  H      -2.186199      0.142846      9.067732
  C      -5.199246      3.285140     -0.394573
  C      -6.002265      2.129087      0.140182
  O      -7.087549      1.829641     -0.344362
  C      -5.483250      1.338734      1.315819
  C      -6.442551      0.744837      2.136358
  C      -6.092937      0.000529      3.268090
  O      -7.077065     -0.523398      4.026339
  C      -4.716506     -0.172994      3.591553
  C      -4.351959     -0.926997      4.796745
  O      -5.241494     -1.487168      5.483723
  C      -2.909856     -1.239913      5.161269
  C      -3.752131      0.392808      2.734712
  C      -4.112106      1.152826      1.628529
  O      -3.161588      1.709325      0.812534
  C      -9.100048      8.106058      3.655790
  C      -8.537729      6.852417      3.036895
  O      -9.163278      6.308020      2.082226
  C      -7.304379      6.278691      3.536420
  C      -6.612409      6.824341      4.645011
  C      -5.475730      6.237066      5.161853
  O      -4.818107      6.760169      6.245975
  C      -4.957632      5.033678      4.580848
  C      -3.862976      4.305754      5.122256
  O      -3.487720      3.202391      4.501458
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  C      -5.626751      4.508875      3.444244
  C      -6.771572      5.096101      2.927914
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  C     -11.739473      4.864109      4.056282
  C     -10.879631      5.324119      5.213931
  O     -11.193401      6.350089      5.818515
  C      -9.652064      4.564344      5.611194
  C      -8.954624      5.079159      6.717246
  C      -7.783595      4.504934      7.196368
  O      -7.155852      5.072265      8.251447
  C      -7.259655      3.346601      6.546654
  C      -5.970721      2.797407      6.981629
  O      -5.384925      3.259561      7.989935
  C      -5.372814      1.650834      6.173485
  C      -7.964608      2.819192      5.451880
  C      -9.134945      3.402207      4.972550
  O      -9.688469      2.771704      3.893459
  H      -4.734510      3.860709      0.416993
  H      -5.860117      3.923227     -0.991424
  H      -4.383314      2.904309     -1.026756
  H      -7.496763      0.881982      1.893678
  H      -6.587321     -1.035451      4.753157
  H      -2.975561     -1.825421      6.099709
  H      -2.553315     -1.960847      4.390521
  H      -2.693311      0.243943      2.959151
  H      -2.285992      1.533936      1.203188
  H      -9.382241      7.930622      4.705233
  H      -8.363018      8.922616      3.640768
  H      -9.992274      8.409360      3.097454
  H      -7.001742      7.721930      5.129739
  H      -5.364513      7.475878      6.618754
  H      -2.554041      5.591257      6.254095
  H      -3.770329      4.749423      7.221059
  H      -5.260336      3.587193      2.996036
  H      -8.211875      5.104857      1.721685
  H     -11.180395      4.954605      3.106795
  H     -12.083881      3.825828      4.188286
  H     -12.614581      5.519753      3.986896
  H      -9.352317      5.970906      7.202169
  H      -6.345639      4.488977      8.406203
  H      -5.463591      1.919750      5.111201
  H      -6.062488      0.791721      6.325786
  H      -7.610128      1.931456      4.929548
  H     -10.387951      3.323243      3.501477
  N      -0.713664      2.082877      4.600015
  H       0.183554      1.841324      4.172396
94
Coordinates from ORCA-job orca E -6660.548810793414
  N      -1.978334     -0.147809      5.220992
  Mo     -2.282138      1.905782      5.433551
  N      -4.011497      1.279325      6.451609
  C      -3.836865      0.700820      7.772775
  C      -2.403514      0.239029      7.993630
  N      -1.405200      1.156952      7.348761
  C      -0.226696      0.350234      6.915253
  C      -0.669878     -0.565815      5.733577
  C      -1.064028      2.305558      8.248869
  C      -1.011337      3.599420      7.428666
  N      -2.119998      3.545096      6.523300
  H       0.100848     -0.513964      4.944188
  H      -0.710057     -1.615275      6.070144
  H       0.551925      1.054492      6.601205
  H       0.152300     -0.235868      7.770236
  H      -1.052839      4.470625      8.103433
  H      -0.053727      3.644433      6.865696
  H      -1.875760      2.388972      8.983270
  H      -0.124514      2.094504      8.782825
  H      -4.509143     -0.168755      7.928539
  H      -4.114208      1.451727      8.535052
  H      -2.248767     -0.753144      7.563344
  H      -2.175211      0.166616      9.069176
  C      -5.160650      3.282118     -0.397143
  C      -5.972994      2.128693      0.128976
  O      -7.053387      1.830883     -0.367086
  C      -5.465782      1.334808      1.307459
  C      -6.432913      0.754605      2.128128
  C      -6.092773      0.010949      3.263396
  O      -7.083464     -0.499802      4.021505
  C      -4.718483     -0.175795      3.589698
  C      -4.364206     -0.925535      4.800020
  O      -5.260879     -1.467663      5.491843
  C      -2.926284     -1.242110      5.176989
  C      -3.746564      0.375084      2.731163
  C      -4.097062      1.134686      1.621989
  O      -3.140683      1.678386      0.804272
  C      -9.111342      8.097818      3.671170
  C      -8.542566      6.852127      3.042306
  O      -9.161703      6.316060      2.078910
  C      -7.310507      6.275997      3.542211
  C      -6.625490      6.811583      4.660006
  C      -5.489436      6.222078      5.175794
  O      -4.840496      6.733039      6.270764
  C      -4.964769      5.027176      4.583472
  C      -3.867288      4.298701      5.119030
  O      -3.491368      3.199767      4.491717
  C      -3.080984      4.606602      6.368728
  C      -5.628758      4.511067      3.440014
  C      -6.772608      5.100750      2.924395
  O      -7.381295      4.541029      1.861525
  C     -11.739895      4.870766      4.050636
  C     -10.891922      5.320622      5.221058
  O     -11.218916      6.334653      5.838678
  C      -9.662436      4.563727      5.617701
  C      -8.972753      5.073419      6.730981
  C      -7.800699      4.502034      7.210703
  O      -7.181037      5.064559      8.273240
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  C      -5.977116      2.807239      6.990088
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  C      -5.370268      1.667346      6.179209
  C      -7.965464      2.828223      5.453262
  C      -9.136457      3.408960      4.972816
  O      -9.682680      2.782790      3.887451
  H      -4.694618      3.850705      0.418595
  H      -5.815366      3.927573     -0.992933
  H      -4.345557      2.898942     -1.029011
  H      -7.485281      0.902529      1.883852
  H      -6.600652     -1.013928      4.751674
  H      -3.001012     -1.814353      6.123204
  H      -2.571244     -1.976139      4.417856
  H      -2.689846      0.215687      2.957849
  H      -2.267069      1.495740      1.196022
  H      -9.402537      7.909559      4.715972
  H      -8.375094      8.915173      3.672483
  H      -9.999117      8.406792      3.108875
  H      -7.020464      7.702052      5.153138
  H      -5.392359      7.440821      6.650541
  H      -2.591472      5.596959      6.281812
  H      -3.776641      4.687724      7.227174
  H      -5.257549      3.595080      2.984420
  H      -8.206637      5.120044      1.711119
  H     -11.172012      4.971877      3.107556
  H     -12.083526      3.830535      4.169162
  H     -12.615844      5.525085      3.979812
  H      -9.377524      5.959087      7.221189
  H      -6.368163      4.485058      8.427509
  H      -5.461480      1.937394      5.117349
  H      -6.053870      0.803142      6.329980
  H      -7.605181      1.945211      4.927001
  H     -10.384804      3.332698      3.497969
  N      -0.716500      2.059483      4.573721
  H       0.165939      1.794226      4.129676
94
Coordinates from ORCA-job orca E -6660.548900004722
  N      -1.995465     -0.159437      5.228544
  Mo     -2.277331      1.901519      5.420065
  N      -4.004809      1.312547      6.460959
  C      -3.828717      0.736847      7.783523
  C      -2.397921      0.264264      7.999405
  N      -1.395865      1.165720      7.338150
  C      -0.228060      0.343069      6.906311
  C      -0.688589     -0.583993      5.739476
  C      -1.040623      2.321733      8.222080
  C      -0.972825      3.605099      7.384548
  N      -2.078959      3.557368      6.475013
  H       0.078969     -0.550820      4.945860
  H      -0.737204     -1.628422      6.090563
  H       0.554702      1.035995      6.577525
  H       0.151817     -0.236290      7.765516
  H      -1.002124      4.485534      8.047568
  H      -0.015615      3.629255      6.821091
  H      -1.850159      2.423934      8.956802
  H      -0.102860      2.107218      8.757953
  H      -4.506466     -0.127272      7.945260
  H      -4.098379      1.491835      8.544524
  H      -2.255569     -0.733318      7.577611
  H      -2.162705      0.200503      9.074052
  C      -5.118952      3.293499     -0.386969
  C      -5.943105      2.142937      0.127012
  O      -7.018934      1.850702     -0.381870
  C      -5.449888      1.340976      1.305978
  C      -6.426245      0.775316      2.125457
  C      -6.097482      0.029517      3.262871
  O      -7.095693     -0.464766      4.021523
  C      -4.726195     -0.174748      3.591631
  C      -4.384804     -0.922184      4.806325
  O      -5.290141     -1.447795      5.499258
  C      -2.952186     -1.245925      5.196350
  C      -3.745336      0.360144      2.732666
  C      -4.084322      1.122234      1.621908
  O      -3.120795      1.652111      0.803571
  C      -9.118427      8.091145      3.705697
  C      -8.545484      6.855223      3.061543
  O      -9.164168      6.328214      2.092931
  C      -7.312773      6.275577      3.556197
  C      -6.631158      6.799888      4.681441
  C      -5.494183      6.207827      5.192366
  O      -4.851679      6.704849      6.297389
  C      -4.964759      5.022026      4.586493
  C      -3.864195      4.291222      5.113372
  O      -3.491888      3.195656      4.479274
  C      -3.075239      4.591679      6.364409
  C      -5.627040      4.515643      3.437888
  C      -6.771538      5.107897      2.926698
  O      -7.377033      4.557567      1.857047
  C     -11.748820      4.847525      4.030459
  C     -10.913921      5.298532      5.209908
  O     -11.254284      6.306766      5.829814
  C      -9.679520      4.551842      5.610250
  C      -8.997490      5.067046      6.725769
  C      -7.821564      4.506232      7.208315
  O      -7.209511      5.075156      8.271955
  C      -7.276876      3.359780      6.554322
  C      -5.982826      2.826898      6.991767
  O      -5.404937      3.294951      8.002968
  C      -5.366408      1.688928      6.185265
  C      -7.967574      2.830672      5.450963
  C      -9.141648      3.401864      4.966719
  O      -9.678684      2.772090      3.878831
  H      -4.648033      3.850298      0.434030
  H      -5.766628      3.950568     -0.977827
  H      -4.307383      2.908032     -1.022082
  H      -7.476233      0.937875      1.880270
  H      -6.621077     -0.980257      4.756076
  H      -3.037452     -1.804198      6.150317
  H      -2.600869     -1.994324      4.449485
  H      -2.691387      0.187212      2.961710
  H      -2.249722      1.458607      1.195754
  H      -9.414422      7.887310      4.746329
  H      -8.383289      8.909247      3.722695
  H     -10.004078      8.407099      3.143929
  H      -7.030642      7.682332      5.185198
  H      -5.408014      7.404414      6.685790
  H      -2.618352      5.598624      6.307001
  H      -3.768112      4.621281      7.229247
  H      -5.252629      3.605576      2.973339
  H      -8.203522      5.136260      1.711245
  H     -11.171442      4.949662      3.093342
  H     -12.091815      3.806613      4.145673
  H     -12.625609      5.499702      3.951131
  H      -9.411334      5.949015      7.215098
  H      -6.391091      4.504286      8.428177
  H      -5.458728      1.953200      5.122160
  H      -6.043584      0.820421      6.340197
  H      -7.599109      1.950143      4.926282
  H     -10.385276      3.315848      3.488706
  N      -0.720370      2.024032      4.539377
  H       0.141427      1.728971      4.074058
94
Coordinates from ORCA-job orca E -6660.548991041557
  N      -2.017514     -0.172718      5.239468
  Mo     -2.265833      1.897267      5.406471
  N      -3.995061      1.355858      6.468660
  C      -3.821061      0.785515      7.794139
  C      -2.395565      0.295323      8.007774
  N      -1.384536      1.172659      7.328327
  C      -0.231939      0.327631      6.899341
  C      -0.714836     -0.609710      5.749604
  C      -1.008732      2.334261      8.195475
  C      -0.919196      3.605142      7.339947
  N      -2.022537      3.568797      6.425246
  H       0.049554     -0.600960      4.952072
  H      -0.777287     -1.647682      6.117631
  H       0.557802      1.004405      6.553915
  H       0.146592     -0.245070      7.763582
  H      -0.932381      4.495159      7.990494
  H       0.037474      3.604451      6.776935
  H      -1.815606      2.459697      8.929697
  H      -0.074305      2.112000      8.734226
  H      -4.508314     -0.069644      7.963090
  H      -4.080218      1.547559      8.551637
  H      -2.271089     -0.709704      7.598273
  H      -2.154453      0.242531      9.081695
  C      -5.086954      3.311814     -0.371955
  C      -5.919908      2.161362      0.128508
  O      -6.997989      1.883863     -0.383716
  C      -5.440884      1.352245      1.308351
  C      -6.426704      0.803975      2.128129
  C      -6.109942      0.056254      3.267778
  O      -7.115706     -0.420673      4.027296
  C      -4.742356     -0.167002      3.598876
  C      -4.415006     -0.908685      4.820347
  O      -5.329954     -1.410490      5.518001
  C      -2.988890     -1.245643      5.221725
  C      -3.752318      0.348514      2.738214
  C      -4.078983      1.111954      1.624789
  O      -3.107651      1.624178      0.804503
  C      -9.122355      8.079294      3.770782
  C      -8.543156      6.858562      3.103574
  O      -9.163971      6.342431      2.130484
  C      -7.304941      6.278694      3.584945
  C      -6.623098      6.791421      4.715485
  C      -5.480811      6.199844      5.215271
  O      -4.842575      6.681850      6.329332
  C      -4.946165      5.025723      4.591965
  C      -3.841919      4.290951      5.106653
  O      -3.479690      3.196763      4.465693
  C      -3.045219      4.582047      6.356239
  C      -5.609987      4.529792      3.439921
  C      -6.759241      5.121604      2.939150
  O      -7.364563      4.579362      1.865316
  C     -11.772471      4.787300      3.993064
  C     -10.949215      5.254413      5.174500
  O     -11.310338      6.255857      5.793591
  C      -9.704854      4.528079      5.581066
  C      -9.032805      5.058284      6.695683
  C      -7.849101      4.517912      7.182435
  O      -7.247387      5.102635      8.243435
  C      -7.286703      3.375576      6.535683
  C      -5.986949      2.861455      6.978301
  O      -5.415244      3.343984      7.986574
  C      -5.359007      1.720028      6.185109
  C      -7.967780      2.831319      5.433761
  C      -9.148618      3.383488      4.943906
  O      -9.672237      2.743152      3.855688
  H      -4.603598      3.851285      0.453219
  H      -5.731436      3.984278     -0.948944
  H      -4.284836      2.927175     -1.019615
  H      -7.473950      0.982631      1.882305
  H      -6.649738     -0.940099      4.764349
  H      -3.085129     -1.788097      6.184103
  H      -2.646486     -2.011047      4.488051
  H      -2.701588      0.160539      2.969512
  H      -2.239531      1.417722      1.196660
  H      -9.419586      7.853369      4.806638
  H      -8.391206      8.900277      3.805936
  H     -10.008620      8.402114      3.213907
  H      -7.028015      7.662943      5.233695
  H      -5.403825      7.371131      6.729000
  H      -2.613507      5.600242      6.324558
  H      -3.732310      4.567513      7.226756
  H      -5.232300      3.627406      2.963372
  H      -8.197161      5.151979      1.730658
  H     -11.190919      4.888841      3.058555
  H     -12.105716      3.743689      4.113820
  H     -12.655943      5.429247      3.905015
  H      -9.460693      5.936129      7.180368
  H      -6.420334      4.545951      8.404268
  H      -5.450671      1.971297      5.118866
  H      -6.030699      0.848763      6.348337
  H      -7.585796      1.953815      4.913797
  H     -10.387306      3.274317      3.463460
  N      -0.720781      1.977799      4.500134
  H       0.113122      1.647990      4.007937
94
Coordinates from ORCA-job orca E -6660.549037183859
  N      -2.042519     -0.188301      5.252066
  Mo     -2.262333      1.889573      5.387707
  N      -3.991407      1.398044      6.473385
  C      -3.819906      0.834253      7.801979
  C      -2.399535      0.329374      8.014774
  N      -1.381395      1.183133      7.316549
  C      -0.242217      0.317004      6.895401
  C      -0.744308     -0.634197      5.765472
  C      -0.988681      2.353420      8.163042
  C      -0.878368      3.608398      7.285106
  N      -1.978506      3.578573      6.365288
  H       0.017587     -0.651179      4.965520
  H      -0.819374     -1.664246      6.153138
  H       0.553876      0.977207      6.532887
  H       0.134604     -0.245597      7.767018
  H      -0.876699      4.509802      7.919800
  H       0.077822      3.581612      6.723330
  H      -1.793435      2.503077      8.895170
  H      -0.057862      2.127382      8.706733
  H      -4.515633     -0.012571      7.978455
  H      -4.070545      1.603225      8.555390
  H      -2.291105     -0.682995      7.618927
  H      -2.152335      0.288767      9.087846
  C      -5.001492      3.315788     -0.380566
  C      -5.850447      2.168739      0.101243
  O      -6.918842      1.896545     -0.433241
  C      -5.397541      1.355068      1.288419
  C      -6.400407      0.822583      2.097567
  C      -6.106631      0.075366      3.243913
  O      -7.127743     -0.385654      3.992663
  C      -4.746170     -0.163452      3.592918
  C      -4.443147     -0.901966      4.822118
  O      -5.372092     -1.386911      5.512543
  C      -3.026616     -1.248845      5.247374
  C      -3.738875      0.335937      2.742266
  C      -4.042741      1.098321      1.621790
  O      -3.056172      1.594304      0.809842
  C      -9.146088      8.048125      3.820900
  C      -8.560546      6.839710      3.136773
  O      -9.182087      6.330260      2.160574
  C      -7.315297      6.264068      3.605442
  C      -6.634009      6.766620      4.740989
  C      -5.484941      6.178004      5.229121
  O      -4.850921      6.646020      6.351549
  C      -4.942559      5.017562      4.587745
  C      -3.832828      4.281847      5.090232
  O      -3.476355      3.190282      4.442729
  C      -3.028564      4.566704      6.337453
  C      -5.606926      4.531249      3.431968
  C      -6.762430      5.120104      2.942449
  O      -7.365554      4.587878      1.862413
  C     -11.804967      4.770945      4.009475
  C     -10.986258      5.239079      5.193622
  O     -11.361400      6.228818      5.823125
  C      -9.730362      4.527876      5.590821
  C      -9.059120      5.063135      6.703574
  C      -7.866115      4.536468      7.182274
  O      -7.265374      5.127534      8.240318
  C      -7.294259      3.401013      6.531414
  C      -5.990406      2.896233      6.972333
  O      -5.420035      3.384683      7.978845
  C      -5.356671      1.754265      6.184191
  C      -7.973377      2.852538      5.430454
  C      -9.162586      3.392601      4.947138
  O      -9.683157      2.749865      3.858859
  H      -4.525821      3.846971      0.454421
  H      -5.632086      3.996318     -0.963385
  H      -4.193223      2.928309     -1.018869
  H      -7.442412      1.013708      1.839137
  H      -6.678081     -0.904926      4.739644
  H      -3.140207     -1.770374      6.219665
  H      -2.687029     -2.033845      4.533442
  H      -2.693694      0.136040      2.987659
  H      -2.195043      1.382798      1.214484
  H      -9.438090      7.807461      4.854968
  H      -8.420814      8.873909      3.863713
  H     -10.036630      8.371325      3.271111
  H      -7.045846      7.626161      5.273559
  H      -5.420508      7.319733      6.765795
  H      -2.624320      5.595778      6.331385
  H      -3.708906      4.508088      7.212361
  H      -5.222739      3.638843      2.942188
  H      -8.202361      5.156272      1.736580
  H     -11.225314      4.883367      3.075040
  H     -12.127868      3.723365      4.124819
  H     -12.695255      5.404039      3.925990
  H      -9.495383      5.934141      7.193167
  H      -6.429618      4.582136      8.394445
  H      -5.447991      1.999572      5.116439
  H      -6.024907      0.881105      6.350883
  H      -7.584201      1.980481      4.906796
  H     -10.408218      3.272458      3.473461
  N      -0.725902      1.929013      4.463692
  H       0.085608      1.560136      3.961673
94
Coordinates from ORCA-job orca E -6660.549066623586
  N      -2.047468     -0.195942      5.256293
  Mo     -2.255643      1.883296      5.385112
  N      -3.995066      1.405604      6.464073
  C      -3.833780      0.844831      7.794972
  C      -2.418092      0.331219      8.016914
  N      -1.390244      1.176056      7.321127
  C      -0.253531      0.303049      6.907802
  C      -0.755506     -0.648690      5.778964
  C      -0.995156      2.344835      8.170989
  C      -0.871075      3.596748      7.293792
  N      -1.967398      3.570531      6.369467
  H       0.010483     -0.674709      4.983061
  H      -0.840308     -1.676470      6.170591
  H       0.547269      0.957943      6.546366
  H       0.116826     -0.258314      7.782969
  H      -0.867932      4.499650      7.926923
  H       0.088188      3.565211      6.737501
  H      -1.804762      2.498688      8.896552
  H      -0.069976      2.114002      8.722168
  H      -4.536072      0.003060      7.970569
  H      -4.082801      1.618011      8.544581
  H      -2.315330     -0.684123      7.626922
  H      -2.176459      0.293869      9.091289
  C      -4.972047      3.330348     -0.387450
  C      -5.826572      2.186250      0.092472
  O      -6.895793      1.920987     -0.443974
  C      -5.381037      1.371089      1.281266
  C      -6.389462      0.835487      2.081793
  C      -6.103791      0.086624      3.228955
  O      -7.130542     -0.376294      3.969401
  C      -4.746208     -0.151609      3.588343
  C      -4.452118     -0.894041      4.818022
  O      -5.385683     -1.387181      5.496545
  C      -3.039087     -1.249167      5.247964
  C      -3.732891      0.351590      2.747345
  C      -4.028810      1.115931      1.625657
  O      -3.035801      1.614471      0.823164
  C      -9.162346      8.000998      3.837026
  C      -8.572745      6.795901      3.150199
  O      -9.199611      6.278173      2.181548
  C      -7.315825      6.235550      3.606583
  C      -6.630117      6.747298      4.735328
  C      -5.469892      6.173148      5.214220
  O      -4.832887      6.649615      6.331593
  C      -4.920599      5.017085      4.571158
  C      -3.807110      4.286496      5.072896
  O      -3.454213      3.190216      4.430306
  C      -2.997141      4.580811      6.313707
  C      -5.587662      4.523549      3.419783
  C      -6.754424      5.097588      2.939537
  O      -7.359181      4.556087      1.865353
  C     -11.842145      4.755397      4.051209
  C     -11.011313      5.235607      5.221708
  O     -11.386233      6.224425      5.852548
  C      -9.742614      4.538161      5.602678
  C      -9.061945      5.079820      6.706666
  C      -7.859081      4.562542      7.171201
  O      -7.249557      5.159985      8.220430
  C      -7.288038      3.428869      6.516025
  C      -5.981768      2.923619      6.951993
  O      -5.407435      3.413394      7.954990
  C      -5.356185      1.774146      6.168363
  C      -7.973863      2.877232      5.421390
  C      -9.172442      3.408681      4.951350
  O      -9.697947      2.764716      3.866391
  H      -4.498694      3.861769      0.448687
  H      -5.597721      4.011107     -0.975228
  H      -4.161477      2.939420     -1.020778
  H      -7.429619      1.025512      1.815166
  H      -6.686425     -0.894610      4.720079
  H      -3.157971     -1.770298      6.219692
  H      -2.701315     -2.036152      4.535508
  H      -2.689384      0.152397      3.000348
  H      -2.177936      1.407258      1.236866
  H      -9.436174      7.763158      4.876567
  H      -8.446028      8.835211      3.864829
  H     -10.064423      8.311379      3.298711
  H      -7.047570      7.602531      5.270627
  H      -5.408368      7.315518      6.750476
  H      -2.572456      5.601785      6.281271
  H      -3.679352      4.557809      7.188581
  H      -5.197678      3.634849      2.927729
  H      -8.207734      5.108606      1.749290
  H     -11.279062      4.873625      3.107277
  H     -12.149795      3.703941      4.172932
  H     -12.741857      5.376785      3.981140
  H      -9.499569      5.946958      7.201867
  H      -6.409606      4.618070      8.366350
  H      -5.442416      2.018679      5.099738
  H      -6.033555      0.907681      6.332959
  H      -7.583112      2.009397      4.891874
  H     -10.431161      3.281802      3.488938
  N      -0.717750      1.910888      4.463162
  H       0.094963      1.538426      3.965529
94
Coordinates from ORCA-job orca E -6660.549119707858
  N      -2.043589     -0.193972      5.256091
  Mo     -2.248040      1.885747      5.380888
  N      -3.991171      1.417038      6.458576
  C      -3.836630      0.849637      7.787710
  C      -2.422321      0.332532      8.011922
  N      -1.391816      1.177664      7.321056
  C      -0.253913      0.304440      6.911732
  C      -0.754240     -0.648508      5.783324
  C      -1.000912      2.346141      8.173356
  C      -0.866236      3.596666      7.296348
  N      -1.954954      3.574210      6.362666
  H       0.013911     -0.679392      4.989573
  H      -0.843286     -1.674928      6.177541
  H       0.547779      0.959055      6.551801
  H       0.114284     -0.256380      7.788203
  H      -0.864684      4.500506      7.927944
  H       0.096884      3.561052      6.747149
  H      -1.816108      2.502293      8.892186
  H      -0.080744      2.112965      8.731906
  H      -4.541013      0.008433      7.957038
  H      -4.087105      1.619918      8.539953
  H      -2.320073     -0.682151      7.620148
  H      -2.183350      0.292586      9.086868
  C      -4.979590      3.328533     -0.387728
  C      -5.831158      2.181835      0.090591
  O      -6.903887      1.919547     -0.440191
  C      -5.383927      1.367654      1.279418
  C      -6.391326      0.841277      2.086947
  C      -6.104246      0.095708      3.235887
  O      -7.130262     -0.357532      3.982855
  C      -4.745930     -0.150531      3.588547
  C      -4.450377     -0.888826      4.820647
  O      -5.384256     -1.368279      5.508738
  C      -3.038099     -1.244213      5.252898
  C      -3.734299      0.340630      2.738331
  C      -4.031540      1.104722      1.616910
  O      -3.039965      1.595147      0.807677
  C      -9.170325      7.980326      3.838973
  C      -8.574823      6.776540      3.154913
  O      -9.196208      6.254916      2.185056
  C      -7.313720      6.225413      3.609391
  C      -6.630805      6.737878      4.739303
  C      -5.467146      6.168825      5.215815
  O      -4.832737      6.644707      6.334875
  C      -4.912141      5.017743      4.568714
  C      -3.797073      4.288836      5.069270
  O      -3.440580      3.196139      4.422483
  C      -2.990248      4.579086      6.312855
  C      -5.575377      4.525709      3.414299
  C      -6.745841      5.094502      2.937212
  O      -7.349396      4.554531      1.861354
  C     -11.840259      4.767023      4.048876
  C     -11.020682      5.231947      5.233373
  O     -11.403015      6.210881      5.874921
  C      -9.746850      4.539898      5.607519
  C      -9.071654      5.072925      6.719090
  C      -7.865694      4.558614      7.179031
  O      -7.260439      5.148685      8.235058
  C      -7.287148      3.435372      6.512768
  C      -5.979867      2.931042      6.947095
  O      -5.408052      3.416989      7.953385
  C      -5.350644      1.787675      6.158215
  C      -7.967186      2.892623      5.410205
  C      -9.167677      3.422706      4.943330
  O      -9.686243      2.788475      3.849498
  H      -4.507862      3.859448      0.449818
  H      -5.607050      4.009042     -0.974062
  H      -4.167682      2.941083     -1.021178
  H      -7.431591      1.037236      1.825229
  H      -6.686070     -0.878475      4.732056
  H      -3.159560     -1.758457      6.228069
  H      -2.702455     -2.037359      4.545954
  H      -2.690640      0.133575      2.984212
  H      -2.181175      1.388149      1.219642
  H      -9.438481      7.746079      4.880767
  H      -8.459317      8.819306      3.860069
  H     -10.076413      8.282351      3.302625
  H      -7.053661      7.588270      5.277957
  H      -5.414220      7.301791      6.759396
  H      -2.571193      5.602648      6.287409
  H      -3.673371      4.546045      7.186732
  H      -5.180464      3.640900      2.919394
  H      -8.202910      5.099886      1.752123
  H     -11.271764      4.906366      3.111037
  H     -12.140885      3.711371      4.149227
  H     -12.743970      5.383111      3.983856
  H      -9.516326      5.930593      7.224408
  H      -6.418381      4.608424      8.377177
  H      -5.431128      2.040698      5.091136
  H      -6.029258      0.920243      6.312171
  H      -7.569867      2.033509      4.871398
  H     -10.421473      3.305520      3.476097
  N      -0.708614      1.907354      4.461389
  H       0.102566      1.525513      3.968383
94
Coordinates from ORCA-job orca E -6660.549146737713
  N      -2.053145     -0.197697      5.260212
  Mo     -2.246271      1.883570      5.376378
  N      -3.991237      1.429247      6.458351
  C      -3.839739      0.864526      7.788719
  C      -2.428030      0.341051      8.014125
  N      -1.393897      1.178467      7.319785
  C      -0.260460      0.298344      6.912926
  C      -0.766727     -0.657343      5.789520
  C      -0.997622      2.347550      8.168692
  C      -0.854817      3.594085      7.287517
  N      -1.942299      3.574334      6.352214
  H       0.001012     -0.697188      4.995747
  H      -0.861975     -1.681145      6.189079
  H       0.543702      0.947794      6.548987
  H       0.106443     -0.260372      7.791233
  H      -0.849232      4.500396      7.915354
  H       0.108844      3.551517      6.739857
  H      -1.813150      2.510576      8.885609
  H      -0.079667      2.110676      8.729400
  H      -4.547911      0.026954      7.959858
  H      -4.086976      1.637419      8.539391
  H      -2.331014     -0.675624      7.626457
  H      -2.188703      0.304099      9.089116
  C      -4.945436      3.328323     -0.398199
  C      -5.806784      2.188608      0.079200
  O      -6.875218      1.926803     -0.460340
  C      -5.369677      1.374758      1.271901
  C      -6.383532      0.856843      2.076768
  C      -6.105500      0.112129      3.228501
  O      -7.137412     -0.332873      3.972154
  C      -4.749888     -0.142002      3.586711
  C      -4.462997     -0.878125      4.821782
  O      -5.402025     -1.348086      5.509460
  C      -3.054636     -1.241278      5.259832
  C      -3.731974      0.341450      2.739542
  C      -4.020327      1.104975      1.615525
  O      -3.022931      1.588690      0.809432
  C      -9.179559      7.959663      3.859973
  C      -8.581914      6.758171      3.173853
  O      -9.210884      6.225331      2.215105
  C      -7.312599      6.217935      3.617534
  C      -6.623972      6.735865      4.741417
  C      -5.455428      6.171689      5.211843
  O      -4.815127      6.652354      6.325483
  C      -4.902185      5.019901      4.564762
  C      -3.786205      4.290911      5.063124
  O      -3.432694      3.197903      4.415579
  C      -2.977166      4.579569      6.305224
  C      -5.568919      4.525465      3.413337
  C      -6.743887      5.089616      2.942297
  O      -7.350913      4.548088      1.869145
  C     -11.859954      4.753818      4.061647
  C     -11.036741      5.222215      5.242226
  O     -11.427720      6.190359      5.894651
  C      -9.756938      4.537168      5.609660
  C      -9.081060      5.071886      6.719984
  C      -7.870744      4.563391      7.174814
  O      -7.263307      5.156032      8.228335
  C      -7.289975      3.442770      6.506721
  C      -5.980757      2.942173      6.939896
  O      -5.406697      3.436082      7.940924
  C      -5.350178      1.797453      6.154406
  C      -7.970178      2.898382      5.405270
  C      -9.173808      3.424484      4.941433
  O      -9.690988      2.790556      3.846949
  H      -4.478041      3.861145      0.440584
  H      -5.564465      4.008894     -0.993312
  H      -4.130087      2.933478     -1.022560
  H      -7.421483      1.058875      1.810661
  H      -6.699663     -0.856907      4.723155
  H      -3.182573     -1.749902      6.237185
  H      -2.722893     -2.040446      4.557897
  H      -2.690456      0.128175      2.989351
  H      -2.166984      1.381797      1.227314
  H      -9.428551      7.729452      4.907373
  H      -8.476986      8.806007      3.864628
  H     -10.097062      8.248971      3.336241
  H      -7.046975      7.585164      5.281539
  H      -5.397390      7.306089      6.754095
  H      -2.557968      5.603068      6.279082
  H      -3.658192      4.546211      7.180639
  H      -5.173734      3.641560      2.917323
  H      -8.206494      5.090748      1.764166
  H     -11.299534      4.903404      3.120587
  H     -12.148872      3.694641      4.159102
  H     -12.770498      5.360650      4.005872
  H      -9.528550      5.926314      7.228308
  H      -6.419486      4.617882      8.368223
  H      -5.429407      2.047524      5.086594
  H      -6.028596      0.930132      6.309634
  H      -7.570363      2.041878      4.864367
  H     -10.428284      3.305760      3.475230
  N      -0.710320      1.892824      4.450631
  H       0.094367      1.501381      3.954574
94
Coordinates from ORCA-job orca E -6660.549161357560
  N      -2.058080     -0.201695      5.264094
  Mo     -2.242260      1.881098      5.370430
  N      -3.991708      1.443004      6.452917
  C      -3.846303      0.878839      7.784283
  C      -2.437402      0.349006      8.014090
  N      -1.398512      1.179850      7.319466
  C      -0.267256      0.294437      6.918236
  C      -0.775492     -0.664856      5.798971
  C      -1.000594      2.349998      8.165839
  C      -0.847063      3.592278      7.280532
  N      -1.929515      3.575162      6.339092
  H      -0.005865     -0.713611      5.007460
  H      -0.877120     -1.685821      6.204291
  H       0.539274      0.939821      6.552177
  H       0.097107     -0.261601      7.799301
  H      -0.839908      4.501179      7.904479
  H       0.118976      3.542962      6.737944
  H      -1.819168      2.519961      8.877698
  H      -0.086908      2.109954      8.732206
  H      -4.558650      0.044696      7.954531
  H      -4.092061      1.653421      8.533793
  H      -2.344356     -0.669291      7.629966
  H      -2.200286      0.314415      9.089700
  C      -4.917272      3.327791     -0.406227
  C      -5.781569      2.187916      0.065288
  O      -6.845017      1.923803     -0.482848
  C      -5.352457      1.375104      1.261528
  C      -6.371533      0.861413      2.062448
  C      -6.100634      0.118991      3.217370
  O      -7.136639     -0.319864      3.958700
  C      -4.747362     -0.138732      3.581646
  C      -4.468947     -0.874056      4.818479
  O      -5.413254     -1.339532      5.502105
  C      -3.064379     -1.240497      5.265098
  C      -3.724130      0.340420      2.738418
  C      -4.005369      1.103237      1.612213
  O      -3.003295      1.584066      0.810173
  C      -9.192588      7.929282      3.880423
  C      -8.590838      6.734751      3.185925
  O      -9.221179      6.202754      2.227515
  C      -7.315885      6.201177      3.621650
  C      -6.626199      6.721189      4.743988
  C      -5.452562      6.163358      5.209241
  O      -4.810933      6.645902      6.321316
  C      -4.894952      5.016212      4.558078
  C      -3.776006      4.289762      5.053625
  O      -3.421319      3.198328      4.404077
  C      -2.968590      4.576132      6.297065
  C      -5.561241      4.521343      3.406574
  C      -6.741965      5.078083      2.941318
  O      -7.349248      4.533071      1.870163
  C     -11.879287      4.754816      4.084651
  C     -11.052746      5.223205      5.262821
  O     -11.448910      6.182303      5.925146
  C      -9.764251      4.547358      5.617838
  C      -9.086191      5.080978      6.727336
  C      -7.870856      4.577274      7.174085
  O      -7.261209      5.169075      8.226922
  C      -7.288688      3.460704      6.500492
  C      -5.977833      2.960422      6.930194
  O      -5.400950      3.456560      7.928442
  C      -5.349007      1.814302      6.145443
  C      -7.969988      2.918729      5.398677
  C      -9.177064      3.442489      4.940549
  O      -9.693287      2.813598      3.842888
  H      -4.457988      3.862319      0.436022
  H      -5.531665      4.006813     -1.007911
  H      -4.095737      2.933061     -1.022473
  H      -7.407643      1.066257      1.791442
  H      -6.703266     -0.840307      4.714717
  H      -3.199471     -1.743477      6.244500
  H      -2.733503     -2.045173      4.568974
  H      -2.684324      0.124121      2.992709
  H      -2.149768      1.379592      1.234168
  H      -9.427868      7.695871      4.930217
  H      -8.497425      8.781794      3.878792
  H     -10.118193      8.211171      3.367014
  H      -7.052507      7.566831      5.287251
  H      -5.397040      7.292628      6.755315
  H      -2.553742      5.601468      6.275325
  H      -3.649578      4.535660      7.172273
  H      -5.162214      3.640902      2.907679
  H      -8.214020      5.062936      1.775148
  H     -11.325822      4.915202      3.141271
  H     -12.158289      3.692536      4.177066
  H     -12.795552      5.353809      4.038520
  H      -9.536737      5.929676      7.242559
  H      -6.415924      4.632170      8.363102
  H      -5.425346      2.065051      5.077527
  H      -6.030339      0.948985      6.298814
  H      -7.568435      2.066430      4.852629
  H     -10.431898      3.329303      3.474440
  N      -0.708027      1.878286      4.441545
  H       0.089866      1.475111      3.943907
94
Coordinates from ORCA-job orca E -6660.549169408169
  N      -2.052433     -0.198993      5.262072
  Mo     -2.244518      1.882173      5.375060
  N      -3.994540      1.431576      6.452196
  C      -3.848351      0.866704      7.783050
  C      -2.438151      0.340636      8.013598
  N      -1.400962      1.177245      7.323411
  C      -0.265900      0.297356      6.920313
  C      -0.768606     -0.659214      5.796282
  C      -1.007260      2.345333      8.174498
  C      -0.858394      3.591368      7.293846
  N      -1.941889      3.572396      6.354066
  H       0.002042     -0.701212      5.005397
  H      -0.866577     -1.682364      6.196945
  H       0.538738      0.947289      6.558151
  H       0.099287     -0.260866      7.799647
  H      -0.854810      4.497973      7.921190
  H       0.108056      3.547987      6.751089
  H      -1.826591      2.510208      8.886642
  H      -0.092907      2.105688      8.739906
  H      -4.558690      0.030518      7.952013
  H      -4.096345      1.639820      8.533346
  H      -2.340808     -0.676079      7.626472
  H      -2.202924      0.303393      9.089544
  C      -4.934669      3.328664     -0.402960
  C      -5.794245      2.185579      0.069303
  O      -6.857488      1.917689     -0.477435
  C      -5.359676      1.372670      1.263541
  C      -6.375333      0.852693      2.064828
  C      -6.099512      0.109374      3.217983
  O      -7.132285     -0.336254      3.959805
  C      -4.744630     -0.142677      3.579963
  C      -4.461415     -0.878954      4.814998
  O      -5.403157     -1.347706      5.500107
  C      -3.054934     -1.241673      5.258630
  C      -3.724745      0.342367      2.736135
  C      -4.010875      1.106006      1.611724
  O      -3.011868      1.592437      0.809192
  C      -9.186689      7.939572      3.874159
  C      -8.590182      6.739769      3.184270
  O      -9.226482      6.202499      2.232643
  C      -7.314627      6.206276      3.618547
  C      -6.621620      6.730607      4.736885
  C      -5.449347      6.171403      5.203918
  O      -4.803476      6.659539      6.311111
  C      -4.896090      5.018893      4.558450
  C      -3.778573      4.292194      5.057004
  O      -3.423094      3.199421      4.409888
  C      -2.973338      4.580132      6.300961
  C      -5.564213      4.520912      3.409308
  C      -6.743881      5.078724      2.942485
  O      -7.352194      4.531289      1.873215
  C     -11.873122      4.756429      4.081844
  C     -11.046024      5.225680      5.259224
  O     -11.436353      6.191559      5.914997
  C      -9.758588      4.547980      5.615475
  C      -9.077708      5.084595      6.721736
  C      -7.863993      4.578364      7.170202
  O      -7.250994      5.173930      8.218854
  C      -7.287015      3.455648      6.502020
  C      -5.977559      2.951477      6.932242
  O      -5.400363      3.443684      7.932169
  C      -5.351423      1.804804      6.146246
  C      -7.971061      2.911193      5.403165
  C      -9.176021      3.437982      4.942825
  O      -9.695383      2.806296      3.848261
  H      -4.478538      3.865933      0.439294
  H      -5.551566      4.004507     -1.005644
  H      -4.110779      2.937011     -1.017990
  H      -7.412700      1.053271      1.795498
  H      -6.694988     -0.856916      4.713414
  H      -3.187538     -1.749626      6.235734
  H      -2.721354     -2.041798      4.558627
  H      -2.683639      0.129758      2.988169
  H      -2.156976      1.391165      1.232001
  H      -9.410338      7.715557      4.928393
  H      -8.492518      8.792780      3.857430
  H     -10.117885      8.215864      3.367887
  H      -7.044115      7.581012      5.275688
  H      -5.386403      7.311255      6.741899
  H      -2.550870      5.602399      6.272182
  H      -3.655972      4.552079      7.175191
  H      -5.167689      3.637483      2.913619
  H      -8.215902      5.062796      1.776164
  H     -11.318348      4.913078      3.138553
  H     -12.154718      3.695122      4.176592
  H     -12.787679      5.357880      4.033545
  H      -9.524746      5.937428      7.233158
  H      -6.407399      4.634758      8.356988
  H      -5.427928      2.057284      5.078686
  H      -6.034082      0.940366      6.298741
  H      -7.573381      2.054412      4.861295
  H     -10.429710      3.325199      3.475743
  N      -0.709413      1.889881      4.447623
  H       0.092708      1.495506      3.949745
94
Coordinates from ORCA-job orca E -6660.549179956881
  N      -2.056630     -0.200997      5.264180
  Mo     -2.243430      1.881115      5.373010
  N      -3.993068      1.437280      6.453796
  C      -3.846320      0.873826      7.785197
  C      -2.436924      0.345392      8.015159
  N      -1.398818      1.178177      7.321791
  C      -0.266399      0.294991      6.918538
  C      -0.773033     -0.662849      5.797300
  C      -1.001077      2.347005      8.169617
  C      -0.849262      3.590476      7.285467
  N      -1.933710      3.573058      6.346686
  H      -0.003484     -0.707925      5.005449
  H      -0.872420     -1.684997      6.200207
  H       0.538967      0.942363      6.553480
  H       0.099155     -0.262222      7.798365
  H      -0.841942      4.498623      7.910598
  H       0.116416      3.542499      6.741920
  H      -1.819339      2.516355      8.881949
  H      -0.087066      2.106034      8.735019
  H      -4.558001      0.039031      7.955862
  H      -4.092409      1.648071      8.534899
  H      -2.342312     -0.672329      7.629941
  H      -2.200418      0.309799      9.090867
  C      -4.932135      3.334758     -0.395036
  C      -5.794144      2.192551      0.075076
  O      -6.858362      1.928450     -0.471561
  C      -5.361495      1.376877      1.268204
  C      -6.378290      0.859428      2.069599
  C      -6.104080      0.114687      3.222305
  O      -7.137986     -0.328083      3.964223
  C      -4.749660     -0.141213      3.583741
  C      -4.467222     -0.876802      4.819403
  O      -5.409146     -1.345891      5.504068
  C      -3.061139     -1.241638      5.262744
  C      -3.728800      0.340766      2.739181
  C      -4.013311      1.105542      1.615164
  O      -3.013388      1.589039      0.811985
  C      -9.187205      7.937631      3.883176
  C      -8.587864      6.740736      3.190542
  O      -9.221997      6.204637      2.236795
  C      -7.310652      6.209574      3.622300
  C      -6.616879      6.732381      4.740897
  C      -5.443775      6.172888      5.205669
  O      -4.797917      6.658483      6.314013
  C      -4.890859      5.021522      4.557726
  C      -3.773365      4.293467      5.054639
  O      -3.421214      3.199408      4.408173
  C      -2.965476      4.580816      6.297106
  C      -5.560153      4.525155      3.408537
  C      -6.740095      5.083915      2.943590
  O      -7.349860      4.538856      1.873855
  C     -11.874501      4.743892      4.070937
  C     -11.051217      5.215461      5.250020
  O     -11.446116      6.179338      5.905951
  C      -9.762506      4.541194      5.608640
  C      -9.084501      5.080205      6.715519
  C      -7.870390      4.576879      7.166216
  O      -7.260649      5.174079      8.215790
  C      -7.289896      3.455012      6.499594
  C      -5.979494      2.954566      6.931050
  O      -5.404344      3.448516      7.931337
  C      -5.350607      1.807846      6.146990
  C      -7.971338      2.907857      5.400466
  C      -9.176738      3.431717      4.937985
  O      -9.693288      2.798297      3.843033
  H      -4.473951      3.868810      0.448165
  H      -5.547760      4.013664     -0.995585
  H      -4.109787      2.942532     -1.011752
  H      -7.415225      1.063182      1.800981
  H      -6.701997     -0.850118      4.717775
  H      -3.194358     -1.747980      6.240623
  H      -2.729487     -2.043473      4.563755
  H      -2.688267      0.125131      2.990752
  H      -2.158843      1.384856      1.234102
  H      -9.405673      7.712211      4.938182
  H      -8.496780      8.793876      3.864051
  H     -10.121479      8.210133      3.380572
  H      -7.039249      7.581539      5.281737
  H      -5.381179      7.308751      6.746568
  H      -2.543204      5.603111      6.269135
  H      -3.646604      4.551541      7.172590
  H      -5.164048      3.642564      2.910906
  H      -8.213767      5.070105      1.779450
  H     -11.318247      4.902981      3.128875
  H     -12.152466      3.681559      4.164635
  H     -12.791033      5.342235      4.021208
  H      -9.534463      5.932066      7.225987
  H      -6.417228      4.635574      8.356969
  H      -5.427396      2.058340      5.078937
  H      -6.031768      0.942471      6.300840
  H      -7.571014      2.051404      4.859852
  H     -10.426546      3.316774      3.467782
  N      -0.711433      1.882788      4.440414
  H       0.085590      1.483247      3.938427
94
Coordinates from ORCA-job orca E -6660.549187598243
  N      -2.056903     -0.201355      5.265243
  Mo     -2.241922      1.881046      5.372065
  N      -3.993270      1.439990      6.451549
  C      -3.848238      0.875964      7.782930
  C      -2.439425      0.346511      8.014674
  N      -1.400018      1.178456      7.322329
  C      -0.267632      0.294739      6.920320
  C      -0.774124     -0.663735      5.799596
  C      -1.002531      2.347449      8.169861
  C      -0.847961      3.590096      7.284756
  N      -1.931437      3.573394      6.344886
  H      -0.003837     -0.710126      5.008469
  H      -0.874590     -1.685434      6.203418
  H       0.538070      0.941556      6.555040
  H       0.097380     -0.261987      7.800686
  H      -0.840076      4.498671      7.909300
  H       0.118289      3.540353      6.742480
  H      -1.822010      2.518666      8.880365
  H      -0.089951      2.105899      8.737321
  H      -4.560750      0.041632      7.952644
  H      -4.094715      1.650027      8.532688
  H      -2.345219     -0.671383      7.629673
  H      -2.204130      0.310921      9.090638
  C      -4.924474      3.331485     -0.400378
  C      -5.788081      2.191126      0.071394
  O      -6.853981      1.929486     -0.473100
  C      -5.357077      1.377039      1.266302
  C      -6.375055      0.862096      2.067807
  C      -6.102493      0.117552      3.221102
  O      -7.137335     -0.324090      3.962404
  C      -4.748696     -0.139877      3.583499
  C      -4.467910     -0.875114      4.819564
  O      -5.410765     -1.342799      5.503925
  C      -3.062440     -1.240863      5.264321
  C      -3.726591      0.340334      2.739354
  C      -4.009427      1.104191      1.614285
  O      -3.008410      1.585308      0.811017
  C      -9.192161      7.927864      3.887439
  C      -8.589373      6.734645      3.191468
  O      -9.222989      6.197918      2.237637
  C      -7.310480      6.206305      3.621587
  C      -6.617234      6.729535      4.740350
  C      -5.443247      6.171464      5.204621
  O      -4.798170      6.657281      6.313352
  C      -4.888996      5.021002      4.556200
  C      -3.771361      4.293307      5.053308
  O      -3.418013      3.199927      4.406458
  C      -2.964199      4.580270      6.296397
  C      -5.557716      4.524356      3.406859
  C      -6.738191      5.082059      2.942005
  O      -7.347082      4.537033      1.871763
  C     -11.880086      4.747350      4.078963
  C     -11.055477      5.217167      5.257760
  O     -11.451957      6.176954      5.918619
  C      -9.764680      4.544227      5.612069
  C      -9.085920      5.081206      6.719495
  C      -7.870548      4.578143      7.167076
  O      -7.259145      5.173464      8.216798
  C      -7.290159      3.458306      6.497403
  C      -5.979724      2.957608      6.928100
  O      -5.404644      3.451639      7.928319
  C      -5.350419      1.811222      6.143480
  C      -7.971879      2.913418      5.397339
  C      -9.178022      3.437700      4.937222
  O      -9.694387      2.807802      3.840086
  H      -4.464971      3.865671      0.442048
  H      -5.539239      4.010850     -1.001295
  H      -4.103077      2.937259     -1.017049
  H      -7.411609      1.066684      1.798305
  H      -6.702405     -0.847133      4.715901
  H      -3.197049     -1.745702      6.242815
  H      -2.731195     -2.044070      4.566663
  H      -2.686561      0.123746      2.992056
  H      -2.154400      1.380564      1.233933
  H      -9.400293      7.702445      4.944515
  H      -8.507841      8.788912      3.861468
  H     -10.132217      8.193223      3.391893
  H      -7.040492      7.578001      5.281593
  H      -5.382633      7.306184      6.746369
  H      -2.542896      5.603010      6.270197
  H      -3.645714      4.549313      7.171559
  H      -5.160861      3.642166      2.909107
  H      -8.211882      5.066871      1.777918
  H     -11.325887      4.911274      3.136467
  H     -12.154969      3.683972      4.169482
  H     -12.798257      5.343502      4.033197
  H      -9.536402      5.930929      7.233079
  H      -6.415380      4.635125      8.355456
  H      -5.426170      2.062542      5.075509
  H      -6.032012      0.946025      6.296270
  H      -7.571260      2.058755      4.854044
  H     -10.425609      3.329040      3.464668
  N      -0.710366      1.881237      4.438634
  H       0.084402      1.478662      3.935471
94
Coordinates from ORCA-job orca E -6660.549196870444
  N      -2.057083     -0.201338      5.266037
  Mo     -2.242109      1.881021      5.371902
  N      -3.993617      1.440481      6.451411
  C      -3.848758      0.876265      7.782786
  C      -2.439961      0.346877      8.014973
  N      -1.400513      1.178811      7.322966
  C      -0.267835      0.295611      6.920754
  C      -0.774119     -0.663225      5.800194
  C      -1.003305      2.347979      8.169931
  C      -0.847237      3.589850      7.283725
  N      -1.930619      3.573580      6.343834
  H      -0.003720     -0.709344      5.009113
  H      -0.874122     -1.684930      6.204093
  H       0.537500      0.942762      6.555228
  H       0.097698     -0.260988      7.800986
  H      -0.838447      4.498842      7.907647
  H       0.119060      3.538504      6.741739
  H      -1.823497      2.520805      8.879240
  H      -0.091579      2.106172      8.738657
  H      -4.561314      0.041960      7.952465
  H      -4.095418      1.650201      8.532627
  H      -2.345465     -0.670983      7.629988
  H      -2.205099      0.311325      9.091041
  C      -4.924232      3.328931     -0.402504
  C      -5.787531      2.188556      0.069667
  O      -6.852917      1.925650     -0.475160
  C      -5.356499      1.375425      1.265409
  C      -6.374520      0.860481      2.066758
  C      -6.101969      0.116454      3.220438
  O      -7.136704     -0.325407      3.961707
  C      -4.748202     -0.140247      3.583336
  C      -4.467653     -0.875878      4.819113
  O      -5.410756     -1.343779      5.503040
  C      -3.062225     -1.241063      5.264915
  C      -3.725932      0.340456      2.739596
  C      -4.008766      1.103696      1.614131
  O      -3.007762      1.585033      0.810960
  C      -9.192943      7.926707      3.891902
  C      -8.590134      6.734588      3.194215
  O      -9.223260      6.199909      2.238838
  C      -7.310714      6.206518      3.623141
  C      -6.616733      6.730221      4.741288
  C      -5.442771      6.171994      5.205388
  O      -4.796963      6.658353      6.313455
  C      -4.889230      5.020996      4.557352
  C      -3.771580      4.293303      5.054249
  O      -3.417900      3.200304      4.407171
  C      -2.964249      4.579661      6.297431
  C      -5.558367      4.524086      3.408432
  C      -6.738628      5.082150      2.943450
  O      -7.347542      4.537082      1.873244
  C     -11.879586      4.749226      4.077164
  C     -11.056662      5.216533      5.258098
  O     -11.455553      6.172800      5.922473
  C      -9.764828      4.544503      5.611296
  C      -9.086587      5.081295      6.719059
  C      -7.870947      4.578709      7.166526
  O      -7.259770      5.174285      8.216200
  C      -7.290202      3.459074      6.496805
  C      -5.979765      2.958446      6.927547
  O      -5.403954      3.453296      7.926904
  C      -5.350563      1.811833      6.143079
  C      -7.971512      2.914256      5.396399
  C      -9.177358      3.438761      4.935842
  O      -9.693629      2.808838      3.838564
  H      -4.467121      3.864826      0.440168
  H      -5.538447      4.006914     -1.005535
  H      -4.101055      2.934661     -1.016705
  H      -7.411115      1.064411      1.796903
  H      -6.701582     -0.847536      4.715822
  H      -3.197711     -1.745365      6.243597
  H      -2.730446     -2.044586      4.567899
  H      -2.685887      0.124668      2.992980
  H      -2.153831      1.381694      1.234707
  H      -9.387013      7.705308      4.952366
  H      -8.513968      8.791672      3.853554
  H     -10.140033      8.184354      3.405844
  H      -7.038934      7.579660      5.281811
  H      -5.381270      7.307271      6.746640
  H      -2.543756      5.602769      6.272963
  H      -3.645394      4.546950      7.172886
  H      -5.162025      3.641413      2.911181
  H      -8.212591      5.066770      1.779717
  H     -11.325228      4.919284      3.135808
  H     -12.150896      3.684597      4.162646
  H     -12.799471      5.342883      4.033636
  H      -9.537759      5.930392      7.233083
  H      -6.415930      4.636151      8.355208
  H      -5.425986      2.063447      5.075189
  H      -6.032340      0.946748      6.295714
  H      -7.570679      2.059646      4.853204
  H     -10.420892      3.333017      3.459665
  N      -0.712185      1.881408      4.435672
  H       0.079466      1.475756      3.929992
94
Coordinates from ORCA-job orca E -6660.549203330113
  N      -2.058897     -0.202251      5.267662
  Mo     -2.241196      1.880494      5.370803
  N      -3.993741      1.443832      6.450339
  C      -3.849933      0.880051      7.782089
  C      -2.441791      0.349365      8.015551
  N      -1.401090      1.179307      7.323271
  C      -0.269171      0.294964      6.921713
  C      -0.776377     -0.664655      5.802193
  C      -1.003098      2.348885      8.168980
  C      -0.843262      3.588850      7.280765
  N      -1.926005      3.573902      6.340027
  H      -0.005838     -0.712146      5.011280
  H      -0.877134     -1.685856      6.207173
  H       0.536567      0.941121      6.555304
  H       0.096174     -0.261103      7.802360
  H      -0.832452      4.498811      7.903252
  H       0.123146      3.534081      6.739484
  H      -1.824370      2.524826      8.876284
  H      -0.092966      2.106401      8.739980
  H      -4.563440      0.046653      7.952158
  H      -4.096126      1.654781      8.531289
  H      -2.348218     -0.669061      7.631873
  H      -2.207679      0.314920      9.091822
  C      -4.919579      3.328275     -0.403494
  C      -5.784754      2.189490      0.068971
  O      -6.850128      1.927625     -0.476363
  C      -5.354880      1.375545      1.264705
  C      -6.373728      0.861485      2.065490
  C      -6.102405      0.117375      3.219422
  O      -7.137866     -0.323355      3.960290
  C      -4.749042     -0.140228      3.583208
  C      -4.469690     -0.875256      4.819647
  O      -5.413524     -1.340843      5.504167
  C      -3.064810     -1.240991      5.267020
  C      -3.725908      0.339336      2.739834
  C      -4.007524      1.102708      1.614161
  O      -3.005681      1.583394      0.811654
  C      -9.198188      7.916988      3.902243
  C      -8.591397      6.730227      3.198960
  O      -9.223136      6.197399      2.241593
  C      -7.310380      6.204356      3.625749
  C      -6.617011      6.727059      4.744802
  C      -5.441824      6.170161      5.207350
  O      -4.796719      6.655244      6.316395
  C      -4.886634      5.021265      4.557078
  C      -3.768415      4.293901      5.052949
  O      -3.415496      3.200709      4.406049
  C      -2.960363      4.579613      6.295975
  C      -5.554912      4.525708      3.407106
  C      -6.735814      5.083108      2.942963
  O      -7.342997      4.540153      1.870709
  C     -11.881526      4.747746      4.076467
  C     -11.060541      5.214433      5.258958
  O     -11.460961      6.169381      5.924183
  C      -9.766638      4.545197      5.610607
  C      -9.088404      5.083228      6.717685
  C      -7.871568      4.582580      7.164279
  O      -7.260468      5.179793      8.212985
  C      -7.289921      3.463232      6.494674
  C      -5.979017      2.963375      6.925075
  O      -5.403293      3.457808      7.924646
  C      -5.350290      1.815960      6.141278
  C      -7.971055      2.917664      5.394477
  C      -9.177612      3.440793      4.934433
  O      -9.693925      2.810217      3.837386
  H      -4.462758      3.864296      0.439258
  H      -5.532290      4.006591     -1.007666
  H      -4.096158      2.932506     -1.016402
  H      -7.410037      1.066329      1.795228
  H      -6.703590     -0.845734      4.714801
  H      -3.201662     -1.743781      6.246334
  H      -2.733352     -2.045814      4.571387
  H      -2.686183      0.122983      2.994142
  H      -2.152175      1.379421      1.235967
  H      -9.373996      7.697432      4.966112
  H      -8.529219      8.789206      3.850731
  H     -10.154672      8.163040      3.428785
  H      -7.040266      7.574915      5.286964
  H      -5.381975      7.302455      6.750835
  H      -2.540601      5.603003      6.273326
  H      -3.641275      4.544837      7.171609
  H      -5.157082      3.644785      2.907943
  H      -8.208287      5.069607      1.777303
  H     -11.326076      4.920511      3.136196
  H     -12.150774      3.682477      4.159560
  H     -12.802322      5.339977      4.032963
  H      -9.540652      5.931551      7.232040
  H      -6.415291      4.643477      8.351341
  H      -5.425079      2.067345      5.073347
  H      -6.032834      0.951488      6.294076
  H      -7.569451      2.063562      4.851141
  H     -10.417138      3.337178      3.454640
  N      -0.713492      1.877741      4.430700
  H       0.072369      1.466039      3.920793
94
Coordinates from ORCA-job orca E -6660.549207171636
  N      -2.054795     -0.200230      5.265817
  Mo     -2.243645      1.881339      5.373527
  N      -3.994649      1.435105      6.451122
  C      -3.848562      0.870378      7.782271
  C      -2.438682      0.344051      8.014842
  N      -1.400622      1.178724      7.324332
  C      -0.266096      0.298751      6.920619
  C      -0.770305     -0.659559      5.798516
  C      -1.006036      2.347974      8.172119
  C      -0.850583      3.589990      7.286200
  N      -1.934487      3.573222      6.346873
  H      -0.000028     -0.701769      5.007097
  H      -0.867137     -1.682318      6.200463
  H       0.537823      0.948212      6.556051
  H       0.100752     -0.258452      7.799925
  H      -0.841713      4.498744      7.910462
  H       0.115418      3.538897      6.743653
  H      -1.827666      2.520053      8.879958
  H      -0.094880      2.107553      8.742348
  H      -4.559445      0.034719      7.952002
  H      -4.096569      1.644002      8.532013
  H      -2.341456     -0.673342      7.629339
  H      -2.204808      0.308477      9.091135
  C      -4.933057      3.327744     -0.399959
  C      -5.795325      2.187774      0.074730
  O      -6.861728      1.924461     -0.467956
  C      -5.361024      1.373735      1.268839
  C      -6.377159      0.855146      2.070182
  C      -6.102175      0.110483      3.222854
  O      -7.135385     -0.334096      3.964553
  C      -4.747530     -0.143331      3.584649
  C      -4.464074     -0.879518      4.819647
  O      -5.405365     -1.349978      5.504302
  C      -3.057193     -1.242430      5.263287
  C      -3.727065      0.340733      2.740734
  C      -4.012370      1.104844      1.616477
  O      -3.012789      1.589932      0.813825
  C      -9.193256      7.928777      3.889164
  C      -8.587906      6.739583      3.188757
  O      -9.216901      6.209690      2.227987
  C      -7.310596      6.209139      3.620867
  C      -6.617883      6.731846      4.740295
  C      -5.445017      6.172644      5.205801
  O      -4.799837      6.658629      6.314374
  C      -4.891612      5.021171      4.558470
  C      -3.774608      4.293526      5.056406
  O      -3.420949      3.199765      4.410771
  C      -2.967143      4.580470      6.299563
  C      -5.559541      4.524989      3.408534
  C      -6.738108      5.084878      2.941349
  O      -7.345277      4.541552      1.869258
  C     -11.872560      4.754240      4.072539
  C     -11.051876      5.219385      5.255876
  O     -11.449973      6.176483      5.919440
  C      -9.761597      4.545040      5.610937
  C      -9.083695      5.080690      6.719345
  C      -7.869418      4.575848      7.168331
  O      -7.258763      5.170293      8.218830
  C      -7.289677      3.455374      6.499070
  C      -5.979838      2.953503      6.930034
  O      -5.403871      3.446554      7.930133
  C      -5.351601      1.807208      6.144301
  C      -7.970759      2.911983      5.397674
  C      -9.175077      3.438535      4.936027
  O      -9.692231      2.808952      3.838657
  H      -4.476155      3.865224      0.441811
  H      -5.548037      4.004510     -1.003535
  H      -4.109691      2.933211     -1.013749
  H      -7.414445      1.056992      1.801409
  H      -6.698581     -0.855748      4.718115
  H      -3.190698     -1.748861      6.241144
  H      -2.724234     -2.043677      4.564279
  H      -2.686319      0.127509      2.993666
  H      -2.158212      1.386683      1.236334
  H      -9.365183      7.714681      4.954649
  H      -8.524759      8.801031      3.830533
  H     -10.151198      8.172546      3.417468
  H      -7.039267      7.582378      5.279700
  H      -5.382995      7.309802      6.745686
  H      -2.545684      5.603133      6.275095
  H      -3.648706      4.548714      7.174722
  H      -5.163221      3.642080      2.911597
  H      -8.207723      5.075110      1.771943
  H     -11.314467      4.923189      3.133120
  H     -12.146196      3.690196      4.156624
  H     -12.790722      5.350320      4.026190
  H      -9.533968      5.930706      7.232638
  H      -6.415116      4.631819      8.358082
  H      -5.427568      2.059879      5.076812
  H      -6.033607      0.942258      6.296938
  H      -7.570615      2.057029      4.854663
  H     -10.410143      3.340279      3.451976
  N      -0.715372      1.886033      4.434088
  H       0.071624      1.477658      3.923237
94
Coordinates from ORCA-job orca E -6660.549211248575
  N      -2.055647     -0.200455      5.266253
  Mo     -2.242837      1.881363      5.373291
  N      -3.994001      1.437096      6.451264
  C      -3.848559      0.872124      7.782384
  C      -2.438935      0.345228      8.015104
  N      -1.400374      1.178974      7.324082
  C      -0.266575      0.297787      6.920995
  C      -0.771658     -0.660716      5.799474
  C      -1.005280      2.348354      8.171713
  C      -0.848545      3.589939      7.285713
  N      -1.931782      3.573723      6.345382
  H      -0.001469     -0.704280      5.008064
  H      -0.869575     -1.683108      6.202108
  H       0.537983      0.946268      6.556106
  H       0.099642     -0.259214      7.800694
  H      -0.839417      4.498969      7.909546
  H       0.117605      3.538190      6.743531
  H      -1.827097      2.520652      8.879274
  H      -0.094426      2.107720      8.742358
  H      -4.559722      0.036629      7.951706
  H      -4.096570      1.645857      8.531991
  H      -2.342340     -0.672479      7.630258
  H      -2.204979      0.310152      9.091398
  C      -4.931637      3.328012     -0.401721
  C      -5.794229      2.188442      0.073418
  O      -6.860839      1.925578     -0.469132
  C      -5.360392      1.374828      1.267854
  C      -6.376856      0.856898      2.069301
  C      -6.102374      0.112713      3.222347
  O      -7.135918     -0.331348      3.963962
  C      -4.747949     -0.141653      3.584392
  C      -4.465451     -0.877476      4.819913
  O      -5.407454     -1.346705      5.504333
  C      -3.059097     -1.241694      5.263972
  C      -3.727179      0.341510      2.740401
  C      -4.011957      1.105433      1.615835
  O      -3.011977      1.589755      0.813240
  C      -9.193191      7.927676      3.890709
  C      -8.588264      6.737891      3.190840
  O      -9.217412      6.207974      2.230213
  C      -7.310653      6.207732      3.622517
  C      -6.617741      6.730495      4.741748
  C      -5.444024      6.172240      5.206255
  O      -4.798779      6.658031      6.314856
  C      -4.890096      5.021425      4.558230
  C      -3.772871      4.293805      5.055748
  O      -3.419869      3.199906      4.409885
  C      -2.964744      4.580827      6.298456
  C      -5.558255      4.525192      3.408420
  C      -6.737663      5.084122      2.942244
  O      -7.345034      4.540495      1.870454
  C     -11.873458      4.753033      4.071841
  C     -11.053650      5.217441      5.256130
  O     -11.452639      6.173897      5.920139
  C      -9.763251      4.543710      5.611332
  C      -9.085486      5.079742      6.719670
  C      -7.870633      4.575934      7.168268
  O      -7.260359      5.170718      8.218806
  C      -7.289875      3.456250      6.498537
  C      -5.979454      2.955519      6.929150
  O      -5.403680      3.449227      7.929078
  C      -5.350940      1.809100      6.143932
  C      -7.970938      2.912330      5.397419
  C      -9.176179      3.437411      4.936517
  O      -9.693622      2.806419      3.840125
  H      -4.474043      3.865555      0.439627
  H      -5.546653      4.004765     -1.005285
  H      -4.108747      2.932998     -1.015862
  H      -7.413999      1.058975      1.800143
  H      -6.699580     -0.852956      4.717644
  H      -3.193021     -1.747754      6.241954
  H      -2.726770     -2.043473      4.565255
  H      -2.686584      0.127614      2.993308
  H      -2.157553      1.385933      1.235776
  H      -9.367666      7.713728      4.955814
  H      -8.523540      8.799124      3.833422
  H     -10.149887      8.172885      3.417175
  H      -7.039992      7.579977      5.282137
  H      -5.382066      7.308782      6.746649
  H      -2.543630      5.603592      6.273657
  H      -3.646117      4.548506      7.173736
  H      -5.161450      3.642839      2.910894
  H      -8.207463      5.074065      1.773070
  H     -11.315482      4.923018      3.132533
  H     -12.146594      3.688761      4.154941
  H     -12.791963      5.348599      4.025679
  H      -9.536176      5.929513      7.233019
  H      -6.415875      4.633276      8.357287
  H      -5.426692      2.061249      5.076273
  H      -6.032966      0.944185      6.296678
  H      -7.570096      2.057922      4.854049
  H     -10.413706      3.335729      3.454712
  N      -0.714162      1.883493      4.434430
  H       0.071864      1.472940      3.923836
94
Coordinates from ORCA-job orca E -6660.549216264795
  N      -2.056153     -0.200507      5.266514
  Mo     -2.241905      1.881533      5.372876
  N      -3.993609      1.438876      6.450443
  C      -3.849351      0.873194      7.781378
  C      -2.439931      0.346114      8.014899
  N      -1.400763      1.179262      7.323877
  C      -0.267354      0.297110      6.921731
  C      -0.772786     -0.661586      5.800577
  C      -1.005740      2.348652      8.171780
  C      -0.847229      3.589925      7.286006
  N      -1.929303      3.574290      6.344051
  H      -0.002480     -0.706419      5.009372
  H      -0.871821     -1.683637      6.203823
  H       0.537835      0.944776      6.556794
  H       0.098063     -0.259685      7.801889
  H      -0.838267      4.499186      7.909462
  H       0.119380      3.537721      6.744723
  H      -1.828220      2.520964      8.878555
  H      -0.095548      2.107664      8.743358
  H      -4.560608      0.037543      7.949519
  H      -4.098059      1.646671      8.531004
  H      -2.343487     -0.671869      7.630760
  H      -2.206390      0.311537      9.091303
  C      -4.928853      3.327961     -0.403326
  C      -5.791966      2.188742      0.071793
  O      -6.858375      1.926114     -0.471335
  C      -5.358987      1.375451      1.266558
  C      -6.376006      0.858287      2.067905
  C      -6.102435      0.114713      3.221502
  O      -7.136748     -0.328121      3.962831
  C      -4.748234     -0.140355      3.584157
  C      -4.466506     -0.875707      4.820261
  O      -5.408902     -1.343646      5.504938
  C      -3.060584     -1.240923      5.264492
  C      -3.726995      0.341945      2.740323
  C      -4.010911      1.105636      1.615340
  O      -3.010273      1.589396      0.813255
  C      -9.195256      7.923320      3.893226
  C      -8.589185      6.734436      3.192701
  O      -9.218290      6.203815      2.232462
  C      -7.310917      6.205471      3.623768
  C      -6.617953      6.728572      4.742757
  C      -5.443153      6.171665      5.206186
  O      -4.797753      6.657637      6.314595
  C      -4.888389      5.021669      4.557426
  C      -3.770901      4.294197      5.054667
  O      -3.418285      3.200256      4.408499
  C      -2.962547      4.581197      6.297141
  C      -5.556454      4.525426      3.407512
  C      -6.737008      5.082891      2.942572
  O      -7.344707      4.538697      1.871292
  C     -11.875392      4.752913      4.073750
  C     -11.055131      5.217163      5.257823
  O     -11.454659      6.172816      5.922696
  C      -9.764230      4.544190      5.612145
  C      -9.086146      5.080248      6.720287
  C      -7.870717      4.577102      7.168077
  O      -7.260454      5.171966      8.218581
  C      -7.289464      3.458047      6.497610
  C      -5.978693      2.957561      6.927678
  O      -5.402552      3.451597      7.927274
  C      -5.350409      1.811094      6.142537
  C      -7.970676      2.914350      5.396521
  C      -9.176689      3.438559      4.936588
  O      -9.694133      2.807415      3.840328
  H      -4.471712      3.866076      0.437912
  H      -5.543426      4.004213     -1.007904
  H      -4.105571      2.932461     -1.016644
  H      -7.412892      1.060777      1.798092
  H      -6.701322     -0.849455      4.717096
  H      -3.194633     -1.746789      6.242550
  H      -2.728855     -2.043087      4.565930
  H      -2.686597      0.127330      2.993378
  H      -2.156146      1.385230      1.236211
  H      -9.368223      7.710113      4.958687
  H      -8.527206      8.795909      3.834235
  H     -10.152837      8.166833      3.420545
  H      -7.041382      7.576831      5.284153
  H      -5.381200      7.307979      6.746802
  H      -2.541776      5.604065      6.271896
  H      -3.643864      4.548396      7.172433
  H      -5.158764      3.643946      2.909173
  H      -8.207553      5.071578      1.774366
  H     -11.318191      4.922220      3.133874
  H     -12.148998      3.688766      4.157356
  H     -12.793760      5.348720      4.027887
  H      -9.537005      5.929633      7.234130
  H      -6.415284      4.635232      8.356112
  H      -5.425822      2.063106      5.074781
  H      -6.032757      0.946411      6.295048
  H      -7.569276      2.060760      4.852242
  H     -10.415212      3.335938      3.455690
  N      -0.712591      1.880838      4.434759
  H       0.071260      1.466340      3.923992
94
Coordinates from ORCA-job orca E -6660.549222271210
  N      -2.055621     -0.199965      5.266630
  Mo     -2.241532      1.882096      5.373106
  N      -3.993484      1.438918      6.449697
  C      -3.850046      0.872031      7.780243
  C      -2.440295      0.346226      8.014821
  N      -1.401217      1.179875      7.324090
  C      -0.267537      0.297689      6.922681
  C      -0.772579     -0.661183      5.801506
  C      -1.007034      2.349329      8.172405
  C      -0.847589      3.590616      7.287009
  N      -1.928676      3.575142      6.343666
  H      -0.001996     -0.706434      5.010618
  H      -0.872041     -1.683130      6.204917
  H       0.537855      0.945224      6.557964
  H       0.097391     -0.258947      7.803139
  H      -0.839265      4.499932      7.910356
  H       0.119470      3.538595      6.746560
  H      -1.830272      2.521269      8.878393
  H      -0.097392      2.108299      8.744857
  H      -4.560537      0.035361      7.946588
  H      -4.100466      1.644613      8.530198
  H      -2.342818     -0.671835      7.631181
  H      -2.207335      0.312145      9.091367
  C      -4.928094      3.326591     -0.405326
  C      -5.791535      2.188030      0.070830
  O      -6.858287      1.925667     -0.471816
  C      -5.358476      1.375213      1.265716
  C      -6.375445      0.858139      2.067304
  C      -6.101879      0.114924      3.221083
  O      -7.136238     -0.327652      3.962573
  C      -4.747682     -0.140074      3.583735
  C      -4.466049     -0.875005      4.820131
  O      -5.408537     -1.342486      5.504937
  C      -3.060175     -1.240415      5.264111
  C      -3.726539      0.342107      2.739814
  C      -4.010436      1.105591      1.614649
  O      -3.009706      1.589495      0.812773
  C      -9.196627      7.921320      3.893857
  C      -8.589660      6.733309      3.192566
  O      -9.217863      6.203658      2.231192
  C      -7.311291      6.204684      3.623656
  C      -6.618794      6.727560      4.743015
  C      -5.443700      6.171117      5.206269
  O      -4.798653      6.656819      6.314971
  C      -4.888258      5.021693      4.557046
  C      -3.770626      4.294394      5.054298
  O      -3.417997      3.200373      4.408079
  C      -2.962377      4.581573      6.296705
  C      -5.555798      4.525771      3.406664
  C      -6.736582      5.082841      2.941836
  O      -7.343644      4.539049      1.870026
  C     -11.875028      4.755138      4.075158
  C     -11.055127      5.218105      5.259983
  O     -11.455007      6.172935      5.925852
  C      -9.764257      4.544969      5.613752
  C      -9.085573      5.080585      6.721757
  C      -7.870087      4.577034      7.168930
  O      -7.259324      5.171257      8.219529
  C      -7.289214      3.458208      6.497801
  C      -5.978234      2.957719      6.927095
  O      -5.402028      3.451435      7.926845
  C      -5.350266      1.811309      6.141695
  C      -7.970986      2.914984      5.396841
  C      -9.177217      3.439388      4.937669
  O      -9.695453      2.808374      3.841712
  H      -4.471067      3.865717      0.435336
  H      -5.542465      4.002072     -1.010971
  H      -4.104670      2.930260     -1.017923
  H      -7.412303      1.060498      1.797280
  H      -6.700920     -0.848799      4.716872
  H      -3.193915     -1.746949      6.241850
  H      -2.728399     -2.042111      4.565004
  H      -2.686111      0.127504      2.992743
  H      -2.155600      1.384935      1.235565
  H      -9.365517      7.709980      4.960267
  H      -8.531013      8.795552      3.830593
  H     -10.156235      8.161885      3.423735
  H      -7.042992      7.575127      5.284905
  H      -5.381915      7.307555      6.746834
  H      -2.542044      5.604595      6.271113
  H      -3.643578      4.548333      7.172057
  H      -5.157387      3.644963      2.907709
  H      -8.206282      5.072154      1.772534
  H     -11.317463      4.923649      3.135368
  H     -12.149943      3.691291      4.158592
  H     -12.792729      5.351959      4.028924
  H      -9.536003      5.929922      7.236055
  H      -6.414209      4.634292      8.356378
  H      -5.425552      2.063439      5.073940
  H      -6.032804      0.946755      6.293989
  H      -7.569811      2.061658      4.851946
  H     -10.416141      3.337449      3.457068
  N      -0.711496      1.879907      4.435714
  H       0.069085      1.460265      3.924093
94
Coordinates from ORCA-job orca E -6660.549231505347
  N      -2.054509     -0.199031      5.266536
  Mo     -2.241495      1.883044      5.373665
  N      -3.993622      1.437747      6.448598
  C      -3.851252      0.868342      7.778172
  C      -2.440730      0.345268      8.014311
  N      -1.402160      1.180482      7.324393
  C      -0.267614      0.298955      6.923688
  C      -0.771734     -0.660145      5.802330
  C      -1.009446      2.349825      8.173617
  C      -0.849245      3.591520      7.289004
  N      -1.929138      3.576156      6.344049
  H      -0.000704     -0.705579      5.011899
  H      -0.871425     -1.682070      6.205741
  H       0.537665      0.946816      6.559311
  H       0.096986     -0.257454      7.804413
  H      -0.842225      4.500681      7.912573
  H       0.118533      3.540311      6.749836
  H      -1.833586      2.521040      8.878725
  H      -0.100429      2.108674      8.747015
  H      -4.560086      0.029544      7.941050
  H      -4.104973      1.638739      8.529210
  H      -2.341045     -0.672691      7.630919
  H      -2.208648      0.311546      9.091040
  C      -4.928135      3.325657     -0.406736
  C      -5.791246      2.187058      0.070039
  O      -6.858110      1.924425     -0.472296
  C      -5.357905      1.374882      1.265145
  C      -6.374731      0.857400      2.066760
  C      -6.101049      0.114477      3.220654
  O      -7.135471     -0.328453      3.961966
  C      -4.746804     -0.139922      3.583534
  C      -4.464868     -0.874672      4.819999
  O      -5.407084     -1.342476      5.504928
  C      -3.058800     -1.239911      5.263264
  C      -3.725824      0.342744      2.739778
  C      -4.009823      1.105978      1.614428
  O      -3.009026      1.590217      0.812837
  C      -9.198111      7.919701      3.892913
  C      -8.589918      6.732717      3.190889
  O      -9.217423      6.203359      2.228866
  C      -7.311586      6.204447      3.622347
  C      -6.619351      6.727692      4.741695
  C      -5.444252      6.171479      5.205260
  O      -4.799303      6.657633      6.313787
  C      -4.888701      5.021826      4.556497
  C      -3.771102      4.294692      5.054145
  O      -3.418374      3.200520      4.408064
  C      -2.962833      4.582581      6.296221
  C      -5.556048      4.525462      3.406194
  C      -6.736684      5.082457      2.940914
  O      -7.343481      4.538487      1.869070
  C     -11.874003      4.758541      4.077289
  C     -11.054653      5.219262      5.263352
  O     -11.455264      6.172396      5.931224
  C      -9.763537      4.546064      5.615992
  C      -9.084158      5.081104      6.723857
  C      -7.868580      4.577107      7.170248
  O      -7.257108      5.170866      8.220698
  C      -7.288390      3.458261      6.498482
  C      -5.977582      2.956759      6.927040
  O      -5.400581      3.449797      7.926702
  C      -5.350343      1.810604      6.140712
  C      -7.970829      2.915625      5.397664
  C      -9.177087      3.440608      4.939142
  O      -9.696094      2.810095      3.843285
  H      -4.472719      3.866499      0.433711
  H      -5.542304      3.999572     -1.014319
  H      -4.103469      2.929105     -1.017494
  H      -7.411597      1.059210      1.796334
  H      -6.700179     -0.849289      4.716372
  H      -3.191752     -1.747644      6.240475
  H      -2.726661     -2.040608      4.563170
  H      -2.685295      0.128685      2.992751
  H      -2.154949      1.385720      1.235708
  H      -9.360917      7.711071      4.960705
  H      -8.535993      8.796209      3.823412
  H     -10.160711      8.155891      3.426671
  H      -7.043668      7.575518      5.283081
  H      -5.382113      7.309390      6.744714
  H      -2.542362      5.605548      6.269226
  H      -3.643572      4.550301      7.171931
  H      -5.157451      3.644609      2.907451
  H      -8.205962      5.071715      1.771025
  H     -11.315854      4.926314      3.137734
  H     -12.150793      3.695101      4.160174
  H     -12.790785      5.356771      4.030797
  H      -9.534137      5.930281      7.238811
  H      -6.412076      4.633596      8.356881
  H      -5.425562      2.063474      5.073108
  H      -6.033182      0.946206      6.292346
  H      -7.570183      2.062303      4.852324
  H     -10.416424      3.339842      3.458882
  N      -0.710400      1.879439      4.437303
  H       0.064968      1.451360      3.924642
94
Coordinates from ORCA-job orca E -6660.549242662068
  N      -2.052795     -0.197883      5.266461
  Mo     -2.241726      1.884234      5.374673
  N      -3.993898      1.435400      6.447507
  C      -3.852709      0.863354      7.776030
  C      -2.441064      0.344159      8.014335
  N      -1.403305      1.181243      7.325142
  C      -0.267524      0.300808      6.925100
  C      -0.770405     -0.658784      5.803635
  C      -1.012176      2.350478      8.175241
  C      -0.851803      3.592747      7.291389
  N      -1.930678      3.577203      6.345160
  H       0.001436     -0.704732      5.014018
  H      -0.870471     -1.680599      6.207204
  H       0.537299      0.949373      6.560987
  H       0.097040     -0.255177      7.806094
  H      -0.846553      4.501570      7.915473
  H       0.116792      3.542835      6.753639
  H      -1.837023      2.521090      8.879666
  H      -0.103617      2.109204      8.749289
  H      -4.559227      0.021780      7.934868
  H      -4.110712      1.631118      8.528253
  H      -2.338324     -0.673760      7.631652
  H      -2.210026      0.311412      9.091290
  C      -4.929432      3.325019     -0.407381
  C      -5.792138      2.186293      0.069817
  O      -6.859121      1.923269     -0.472090
  C      -5.358063      1.374273      1.264778
  C      -6.374419      0.856220      2.066627
  C      -6.100072      0.113382      3.220395
  O      -7.134096     -0.330049      3.962046
  C      -4.745633     -0.140268      3.582999
  C      -4.462910     -0.874916      4.819329
  O      -5.404655     -1.343414      5.504514
  C      -3.056449     -1.239545      5.261831
  C      -3.725121      0.342973      2.739033
  C      -4.009736      1.106098      1.613756
  O      -3.009305      1.590974      0.812072
  C      -9.199176      7.919064      3.891425
  C      -8.590568      6.732331      3.189347
  O      -9.217551      6.203425      2.226708
  C      -7.311957      6.204680      3.620607
  C      -6.619883      6.728361      4.739892
  C      -5.445085      6.172009      5.204038
  O      -4.800185      6.658667      6.312362
  C      -4.889728      5.021857      4.556002
  C      -3.772049      4.295109      5.054027
  O      -3.419040      3.200653      4.408434
  C      -2.963747      4.584200      6.295642
  C      -5.556861      4.525047      3.405797
  C      -6.736949      5.082470      2.939620
  O      -7.343140      4.538730      1.867317
  C     -11.872416      4.762402      4.079318
  C     -11.053467      5.220705      5.266562
  O     -11.454690      6.171955      5.936730
  C      -9.762074      4.547182      5.617864
  C      -9.081857      5.081586      6.725530
  C      -7.866304      4.576858      7.171080
  O      -7.253632      5.169933      8.221237
  C      -7.287264      3.457785      6.498810
  C      -5.976608      2.955348      6.926512
  O      -5.399034      3.447399      7.926304
  C      -5.350413      1.808972      6.139643
  C      -7.970532      2.915645      5.398266
  C      -9.176553      3.441708      4.940216
  O      -9.696206      2.812278      3.844107
  H      -4.475887      3.867362      0.433136
  H      -5.543298      3.997571     -1.016766
  H      -4.103355      2.928437     -1.016169
  H      -7.411403      1.057593      1.796336
  H      -6.698283     -0.850600      4.716365
  H      -3.188680     -1.748812      6.238331
  H      -2.723517     -2.038862      4.560530
  H      -2.684351      0.129783      2.991792
  H      -2.155064      1.387020      1.234867
  H      -9.357815      7.712430      4.960174
  H      -8.539072      8.796806      3.817674
  H     -10.163732      8.152547      3.427865
  H      -7.043842      7.576938      5.280361
  H      -5.382624      7.311338      6.742391
  H      -2.542383      5.606831      6.266307
  H      -3.643643      4.554511      7.172013
  H      -5.158306      3.643935      2.907471
  H      -8.205682      5.071806      1.769001
  H     -11.313178      4.928673      3.140191
  H     -12.151987      3.699635      4.162107
  H     -12.787851      5.362656      4.032217
  H      -9.531284      5.930587      7.241248
  H      -6.409363      4.631537      8.357248
  H      -5.425421      2.062513      5.072203
  H      -6.033729      0.944876      6.290704
  H      -7.570825      2.061960      4.852797
  H     -10.417009      3.342267      3.460916
  N      -0.709521      1.879601      4.439345
  H       0.059456      1.440777      3.925990
94
Coordinates from ORCA-job orca E -6660.549254156606
  N      -2.051678     -0.196960      5.266492
  Mo     -2.242492      1.885408      5.375413
  N      -3.994371      1.432832      6.446613
  C      -3.854024      0.857987      7.773919
  C      -2.441116      0.342946      8.014161
  N      -1.404390      1.181973      7.325522
  C      -0.267362      0.302962      6.925566
  C      -0.769587     -0.657647      5.804771
  C      -1.014521      2.351199      8.176119
  C      -0.854073      3.593841      7.292557
  N      -1.932281      3.578187      6.345538
  H       0.002974     -0.704925      5.015889
  H      -0.870145     -1.679070      6.209190
  H       0.536457      0.952461      6.560918
  H       0.098044     -0.252233      7.806701
  H      -0.850287      4.502306      7.917205
  H       0.115218      3.544907      6.756062
  H      -1.839839      2.521779      8.879999
  H      -0.106293      2.109948      8.750669
  H      -4.558031      0.013536      7.928863
  H      -4.116247      1.622993      8.527454
  H      -2.335222     -0.674987      7.632258
  H      -2.210952      0.311413      9.091301
  C      -4.929843      3.324961     -0.407247
  C      -5.792098      2.185846      0.069732
  O      -6.859085      1.922442     -0.471910
  C      -5.357642      1.373879      1.264805
  C      -6.373816      0.855205      2.066387
  C      -6.099125      0.112298      3.220052
  O      -7.132850     -0.332042      3.961589
  C      -4.744621     -0.140486      3.582865
  C      -4.461458     -0.875152      4.819017
  O      -5.402927     -1.344600      5.504072
  C      -3.054693     -1.239266      5.261187
  C      -3.724217      0.343446      2.739116
  C      -4.009129      1.106455      1.613862
  O      -3.008927      1.591846      0.812176
  C      -9.199668      7.920093      3.890294
  C      -8.590713      6.733870      3.187687
  O      -9.218073      6.204539      2.225523
  C      -7.312091      6.206216      3.618863
  C      -6.619797      6.730262      4.737904
  C      -5.445493      6.173363      5.202583
  O      -4.800265      6.660601      6.310482
  C      -4.890925      5.022330      4.555461
  C      -3.773313      4.295740      5.053752
  O      -3.420381      3.200797      4.408959
  C      -2.964359      4.586257      6.294551
  C      -5.558375      4.524947      3.405735
  C      -6.737756      5.083194      2.938722
  O      -7.344031      4.539402      1.866463
  C     -11.870018      4.765271      4.079611
  C     -11.052632      5.220819      5.268980
  O     -11.454885      6.170108      5.941255
  C      -9.760977      4.547100      5.619496
  C      -9.080036      5.081586      6.726679
  C      -7.864328      4.576662      7.171543
  O      -7.250368      5.170069      8.220757
  C      -7.286425      3.456894      6.499496
  C      -5.976022      2.953424      6.926731
  O      -5.397297      3.445050      7.926005
  C      -5.350709      1.807080      6.139007
  C      -7.970593      2.914383      5.399679
  C      -9.176441      3.441133      4.941873
  O      -9.697057      2.811721      3.846277
  H      -4.478242      3.868150      0.433799
  H      -5.543330      3.996731     -1.017853
  H      -4.102343      2.928765     -1.014299
  H      -7.410869      1.056047      1.795975
  H      -6.696566     -0.852367      4.715933
  H      -3.186593     -1.749172      6.237407
  H      -2.721089     -2.037804      4.559334
  H      -2.683300      0.131336      2.992252
  H      -2.154621      1.389030      1.235384
  H      -9.357331      7.712787      4.959076
  H      -8.539995      8.798159      3.816678
  H     -10.164665      8.153224      3.427521
  H      -7.042711      7.580092      5.277200
  H      -5.382493      7.313727      6.740087
  H      -2.541625      5.608350      6.262694
  H      -3.642972      4.559881      7.171906
  H      -5.160600      3.642976      2.908298
  H      -8.206918      5.072013      1.768637
  H     -11.308561      4.930866      3.141737
  H     -12.152079      3.703043      4.161509
  H     -12.784274      5.367223      4.031340
  H      -9.529035      5.930696      7.242578
  H      -6.406566      4.631031      8.356820
  H      -5.425734      2.061561      5.071821
  H      -6.034305      0.943130      6.289503
  H      -7.572050      2.059700      4.854945
  H     -10.420062      3.340374      3.465374
  N      -0.709904      1.879581      4.439925
  H       0.051267      1.427721      3.926040
94
Coordinates from ORCA-job orca E -6660.549264746514
  N      -2.051205     -0.196827      5.267208
  Mo     -2.242915      1.886065      5.375778
  N      -3.994810      1.431156      6.445576
  C      -3.855645      0.854751      7.772194
  C      -2.441877      0.342850      8.014728
  N      -1.405543      1.182567      7.326253
  C      -0.267702      0.304470      6.926476
  C      -0.769851     -0.657702      5.807150
  C      -1.016331      2.351997      8.176729
  C      -0.854782      3.594279      7.292705
  N      -1.932419      3.578690      6.345027
  H       0.003650     -0.707814      5.019276
  H      -0.871762     -1.678260      6.213422
  H       0.535098      0.954564      6.560672
  H       0.098841     -0.249568      7.807874
  H      -0.851689      4.502665      7.917511
  H       0.115117      3.545227      6.757404
  H      -1.842292      2.523570      8.879605
  H      -0.108743      2.110842      8.752305
  H      -4.557883      0.008318      7.924581
  H      -4.121097      1.618200      8.526167
  H      -2.333640     -0.675495      7.634527
  H      -2.212808      0.313359      9.092131
  C      -4.929290      3.326966     -0.406103
  C      -5.791095      2.187026      0.069540
  O      -6.857647      1.923164     -0.472636
  C      -5.356567      1.374285      1.264392
  C      -6.372837      0.854963      2.065254
  C      -6.098169      0.111737      3.218773
  O      -7.131784     -0.333370      3.959937
  C      -4.743717     -0.140541      3.582034
  C      -4.460751     -0.875315      4.818140
  O      -5.402447     -1.345479      5.502559
  C      -3.054121     -1.239166      5.261375
  C      -3.723116      0.343811      2.738659
  C      -4.007988      1.107123      1.613638
  O      -3.007840      1.592947      0.812137
  C      -9.199129      7.921060      3.889917
  C      -8.591724      6.733209      3.188754
  O      -9.220369      6.202559      2.228189
  C      -7.312329      6.206314      3.618644
  C      -6.618835      6.731579      4.736417
  C      -5.444335      6.174865      5.200723
  O      -4.797918      6.663458      6.307392
  C      -4.890700      5.022907      4.554492
  C      -3.772965      4.296636      5.052720
  O      -3.420395      3.201032      4.408974
  C      -2.962830      4.588642      6.292410
  C      -5.559273      4.524341      3.405960
  C      -6.738799      5.082504      2.939187
  O      -7.345815      4.537978      1.867684
  C     -11.871134      4.764758      4.081755
  C     -11.053477      5.219581      5.271248
  O     -11.456124      6.167546      5.945061
  C      -9.760930      4.546396      5.620259
  C      -9.079611      5.080959      6.727172
  C      -7.863224      4.576690      7.170931
  O      -7.248610      5.170218      8.219683
  C      -7.285470      3.457180      6.498403
  C      -5.974873      2.953571      6.925124
  O      -5.395455      3.444854      7.924036
  C      -5.350625      1.806564      6.137449
  C      -7.969991      2.914509      5.398881
  C      -9.176238      3.441040      4.941799
  O      -9.696641      2.812267      3.845821
  H      -4.479632      3.870032      0.436099
  H      -5.542371      3.998739     -1.017103
  H      -4.100379      2.931847     -1.011869
  H      -7.409903      1.055573      1.794734
  H      -6.695257     -0.853734      4.714333
  H      -3.186975     -1.748439      6.237814
  H      -2.719875     -2.038007      4.560227
  H      -2.682213      0.132229      2.992271
  H      -2.153573      1.391754      1.236215
  H      -9.359642      7.712716      4.958160
  H      -8.536971      8.797424      3.819365
  H     -10.162589      8.156782      3.425336
  H      -7.040660      7.582479      5.274867
  H      -5.380424      7.315903      6.737651
  H      -2.538074      5.609893      6.257866
  H      -3.640143      4.566204      7.170761
  H      -5.162334      3.641511      2.909380
  H      -8.209109      5.070071      1.770594
  H     -11.308456      4.928445      3.144326
  H     -12.155581      3.703194      4.164792
  H     -12.784351      5.368193      4.032620
  H      -9.529008      5.929414      7.243802
  H      -6.404841      4.631123      8.355586
  H      -5.425113      2.061625      5.070386
  H      -6.034997      0.943145      6.287487
  H      -7.571644      2.059804      4.854063
  H     -10.423266      3.338370      3.468297
  N      -0.710622      1.878135      4.439057
  H       0.042242      1.411752      3.925673
94
Coordinates from ORCA-job orca E -6660.549271844527
  N      -2.051320     -0.196892      5.267720
  Mo     -2.243803      1.886456      5.375577
  N      -3.995249      1.429477      6.444910
  C      -3.856169      0.852909      7.771381
  C      -2.441742      0.343048      8.015043
  N      -1.405977      1.183193      7.326387
  C      -0.267617      0.306131      6.925988
  C      -0.770304     -0.657665      5.808491
  C      -1.017209      2.353008      8.176334
  C      -0.854819      3.594633      7.291547
  N      -1.932448      3.578942      6.343760
  H       0.003616     -0.710574      5.021111
  H      -0.873159     -1.677314      6.216856
  H       0.533866      0.956945      6.558579
  H       0.100828     -0.246818      7.807298
  H      -0.851610      4.503112      7.916213
  H       0.115175      3.544987      6.756530
  H      -1.843785      2.525497      8.878264
  H      -0.110070      2.112454      8.752870
  H      -4.557294      0.005511      7.923529
  H      -4.122883      1.616231      8.525065
  H      -2.332029     -0.675685      7.636286
  H      -2.213377      0.315324      9.092640
  C      -4.927707      3.328396     -0.404727
  C      -5.789500      2.188076      0.069786
  O      -6.855804      1.924218     -0.472821
  C      -5.355297      1.374695      1.264549
  C      -6.371884      0.854973      2.064604
  C      -6.097633      0.111456      3.218111
  O      -7.131422     -0.333859      3.958732
  C      -4.743244     -0.140719      3.581913
  C      -4.460619     -0.875681      4.817984
  O      -5.402550     -1.346327      5.501883
  C      -3.054176     -1.239182      5.262411
  C      -3.722285      0.344027      2.739109
  C      -4.006807      1.107714      1.614308
  O      -3.006543      1.594127      0.813317
  C      -9.198692      7.923064      3.891666
  C      -8.592040      6.735114      3.190076
  O      -9.222207      6.203400      2.231173
  C      -7.312601      6.207700      3.619390
  C      -6.618178      6.733136      4.736507
  C      -5.443531      6.176282      5.200178
  O      -4.796120      6.665167      6.306199
  C      -4.890586      5.024021      4.553910
  C      -3.772838      4.297728      5.051798
  O      -3.420996      3.201358      4.409084
  C      -2.961477      4.590466      6.290566
  C      -5.560012      4.525352      3.405911
  C      -6.739914      5.083450      2.939985
  O      -7.348201      4.538161      1.869577
  C     -11.870366      4.764793      4.080081
  C     -11.053213      5.218909      5.270258
  O     -11.455081      6.167603      5.943440
  C      -9.761272      4.544679      5.619850
  C      -9.078889      5.080509      6.725492
  C      -7.862371      4.576301      7.168994
  O      -7.246511      5.171085      8.216305
  C      -7.285633      3.455700      6.497556
  C      -5.974610      2.952690      6.923940
  O      -5.394399      3.445132      7.921699
  C      -5.350867      1.805156      6.136635
  C      -7.971428      2.911446      5.399610
  C      -9.178016      3.437607      4.942998
  O      -9.700025      2.806623      3.849110
  H      -4.478329      3.870481      0.438283
  H      -5.540625      4.001059     -1.014909
  H      -4.098601      2.934024     -1.010686
  H      -7.408904      1.055468      1.793851
  H      -6.695008     -0.854316      4.713353
  H      -3.188052     -1.746918      6.239532
  H      -2.719723     -2.039066      4.562604
  H      -2.681516      0.132516      2.993286
  H      -2.152396      1.394366      1.238326
  H      -9.365776      7.710202      4.958149
  H      -8.533090      8.797305      3.829359
  H     -10.158961      8.163672      3.423063
  H      -7.039355      7.584232      5.275166
  H      -5.378927      7.316526      6.737692
  H      -2.535133      5.611000      6.254661
  H      -3.637905      4.570279      7.169589
  H      -5.163749      3.642132      2.909493
  H      -8.211951      5.069735      1.773697
  H     -11.305758      4.927076      3.143600
  H     -12.156876      3.703798      4.163637
  H     -12.782546      5.369629      4.029390
  H      -9.527432      5.930129      7.240945
  H      -6.402882      4.631874      8.352360
  H      -5.425332      2.060127      5.069565
  H      -6.035515      0.942001      6.287006
  H      -7.574091      2.055526      4.855996
  H     -10.430486      3.329407      3.474404
  N      -0.712603      1.877061      4.436378
  H       0.033210      1.398671      3.923554
94
Coordinates from ORCA-job orca E -6660.549275675487
  N      -2.052183     -0.197618      5.268549
  Mo     -2.243954      1.886175      5.374614
  N      -3.995411      1.430217      6.444260
  C      -3.856497      0.854220      7.770991
  C      -2.442178      0.344074      8.015140
  N      -1.406199      1.183598      7.326287
  C      -0.268024      0.306530      6.925761
  C      -0.771660     -0.658633      5.810062
  C      -1.017523      2.353890      8.175450
  C      -0.852946      3.594281      7.289566
  N      -1.930295      3.578945      6.341189
  H       0.002405     -0.714293      5.022937
  H      -0.875674     -1.677361      6.220517
  H       0.532892      0.957208      6.556866
  H       0.101615     -0.245525      7.807154
  H      -0.848609      4.503367      7.913306
  H       0.116978      3.542792      6.754675
  H      -1.845127      2.527677      8.875855
  H      -0.111340      2.113737      8.753695
  H      -4.557924      0.007259      7.924151
  H      -4.122671      1.618438      8.523992
  H      -2.332701     -0.675041      7.637339
  H      -2.214365      0.317252      9.092892
  C      -4.924765      3.329793     -0.404544
  C      -5.786825      2.189378      0.069268
  O      -6.852905      1.925815     -0.473937
  C      -5.353311      1.375626      1.264015
  C      -6.370450      0.855571      2.063175
  C      -6.096997      0.111716      3.216681
  O      -7.131241     -0.333872      3.956437
  C      -4.742869     -0.140564      3.581294
  C      -4.461495     -0.875588      4.817594
  O      -5.404301     -1.346195      5.500281
  C      -3.055735     -1.239126      5.264184
  C      -3.721316      0.344419      2.739333
  C      -4.005095      1.108569      1.614651
  O      -3.004339      1.595428      0.814569
  C      -9.197549      7.924668      3.893013
  C      -8.592521      6.735118      3.192692
  O      -9.223785      6.202504      2.235066
  C      -7.312979      6.207424      3.621493
  C      -6.617434      6.733274      4.737658
  C      -5.442107      6.176881      5.200164
  O      -4.793592      6.666166      6.305393
  C      -4.889484      5.024661      4.553506
  C      -3.771546      4.298345      5.050804
  O      -3.420380      3.201604      4.408416
  C      -2.959077      4.590968      6.288919
  C      -5.560083      4.525605      3.406324
  C      -6.740988      5.082889      2.941968
  O      -7.350635      4.536767      1.872769
  C     -11.873080      4.760565      4.081469
  C     -11.054665      5.217445      5.269761
  O     -11.455738      6.167693      5.941208
  C      -9.762694      4.543574      5.619675
  C      -9.080259      5.079964      6.725014
  C      -7.863301      4.576514      7.168277
  O      -7.247982      5.171746      8.215637
  C      -7.285890      3.456294      6.496620
  C      -5.974450      2.953878      6.922854
  O      -5.393935      3.446894      7.920117
  C      -5.350865      1.806226      6.135631
  C      -7.971662      2.911732      5.398831
  C      -9.179001      3.436715      4.942907
  O      -9.700992      2.805060      3.849397
  H      -4.474540      3.870870      0.438666
  H      -5.537776      4.003367     -1.013644
  H      -4.096241      2.935733     -1.011521
  H      -7.407352      1.055925      1.791863
  H      -6.695335     -0.854702      4.711051
  H      -3.191258     -1.744594      6.242278
  H      -2.721318     -2.040913      4.566544
  H      -2.680829      0.132403      2.994109
  H      -2.150464      1.396307      1.240439
  H      -9.370298      7.710254      4.958369
  H      -8.528637      8.796637      3.835688
  H     -10.154993      8.169213      3.420691
  H      -7.038529      7.583957      5.277056
  H      -5.376616      7.316513      6.738141
  H      -2.532503      5.611336      6.253404
  H      -3.635293      4.570121      7.168117
  H      -5.164093      3.642404      2.909639
  H      -8.214038      5.068865      1.777004
  H     -11.308895      4.920612      3.144360
  H     -12.159801      3.699829      4.167818
  H     -12.785200      5.365410      4.029954
  H      -9.529103      5.929561      7.240246
  H      -6.403552      4.633576      8.351260
  H      -5.425087      2.061295      5.068528
  H      -6.035897      0.943357      6.285943
  H      -7.573706      2.056350      4.854775
  H     -10.433552      3.326004      3.476173
  N      -0.713892      1.874523      4.433017
  H       0.027266      1.387901      3.921070
94
Coordinates from ORCA-job orca E -6660.549277917534
  N      -2.052360     -0.197957      5.268906
  Mo     -2.244166      1.885893      5.373860
  N      -3.995444      1.430355      6.443909
  C      -3.856263      0.855292      7.771062
  C      -2.442080      0.344782      8.015203
  N      -1.406138      1.184042      7.326178
  C      -0.268026      0.306999      6.925620
  C      -0.771960     -0.658809      5.810686
  C      -1.017833      2.354669      8.174906
  C      -0.852002      3.594246      7.288419
  N      -1.929265      3.578901      6.339687
  H       0.002015     -0.715483      5.023520
  H      -0.876266     -1.677162      6.222051
  H       0.532680      0.957590      6.556089
  H       0.102182     -0.244680      7.807019
  H      -0.846835      4.503925      7.911228
  H       0.117718      3.541586      6.753314
  H      -1.846258      2.528922      8.874231
  H      -0.112313      2.114819      8.754354
  H      -4.558002      0.008824      7.925474
  H      -4.121720      1.620405      8.523416
  H      -2.332863     -0.674445      7.637730
  H      -2.214545      0.318128      9.093039
  C      -4.922992      3.330811     -0.403925
  C      -5.785104      2.190149      0.069322
  O      -6.850889      1.926710     -0.474590
  C      -5.352074      1.376151      1.263872
  C      -6.369517      0.855841      2.062574
  C      -6.096655      0.111793      3.216076
  O      -7.131439     -0.333507      3.955244
  C      -4.742619     -0.140814      3.581087
  C      -4.461700     -0.875909      4.817531
  O      -5.404722     -1.346571      5.499813
  C      -3.056244     -1.239138      5.265137
  C      -3.720813      0.344325      2.739567
  C      -4.004082      1.108972      1.615065
  O      -3.002896      1.596196      0.815777
  C      -9.197382      7.925001      3.893733
  C      -8.592843      6.735108      3.193575
  O      -9.224407      6.202546      2.236139
  C      -7.313462      6.207012      3.622470
  C      -6.617639      6.732877      4.738398
  C      -5.441969      6.176767      5.200418
  O      -4.793208      6.665919      6.305549
  C      -4.889198      5.024834      4.553348
  C      -3.771113      4.298571      5.050391
  O      -3.420279      3.201664      4.408066
  C      -2.958298      4.590738      6.288332
  C      -5.560051      4.525804      3.406282
  C      -6.741547      5.082509      2.942735
  O      -7.351740      4.535873      1.874155
  C     -11.874597      4.760109      4.082418
  C     -11.054632      5.217987      5.269272
  O     -11.453944      6.170119      5.939131
  C      -9.763269      4.543292      5.619459
  C      -9.080295      5.079879      6.724372
  C      -7.863489      4.576117      7.167661
  O      -7.248065      5.171337      8.214984
  C      -7.286301      3.455783      6.496046
  C      -5.974500      2.953973      6.921873
  O      -5.394083      3.447534      7.918936
  C      -5.350967      1.806014      6.135117
  C      -7.972566      2.911000      5.398707
  C      -9.180155      3.435749      4.943170
  O      -9.702813      2.803165      3.850510
  H      -4.472067      3.871369      0.439222
  H      -5.536286      4.004727     -1.012382
  H      -4.094945      2.937025     -1.011768
  H      -7.406319      1.056246      1.790915
  H      -6.696129     -0.854639      4.709917
  H      -3.192429     -1.743512      6.243717
  H      -2.721818     -2.041953      4.568672
  H      -2.680495      0.131645      2.994394
  H      -2.149236      1.396904      1.242009
  H      -9.372702      7.709976      4.958555
  H      -8.527301      8.796173      3.838357
  H     -10.153611      8.171104      3.419724
  H      -7.039115      7.582980      5.278428
  H      -5.376135      7.316165      6.738588
  H      -2.532128      5.611221      6.253650
  H      -3.634751      4.568305      7.167379
  H      -5.163796      3.642986      2.909122
  H      -8.214853      5.068395      1.778088
  H     -11.311648      4.919500      3.144441
  H     -12.161247      3.699457      4.169839
  H     -12.786677      5.365060      4.031408
  H      -9.528540      5.930079      7.239138
  H      -6.403522      4.633275      8.350259
  H      -5.425164      2.060609      5.067874
  H      -6.036109      0.943282      6.285791
  H      -7.574670      2.055676      4.854469
  H     -10.435148      3.324129      3.476897
  N      -0.714632      1.873231      4.430908
  H       0.024535      1.382901      3.919566
94
Coordinates from ORCA-job orca E -6660.549278827452
  N      -2.052199     -0.197990      5.268950
  Mo     -2.244389      1.885774      5.373394
  N      -3.995523      1.430339      6.443698
  C      -3.856168      0.855389      7.770930
  C      -2.442009      0.344851      8.014999
  N      -1.406235      1.184307      7.326035
  C      -0.267994      0.307383      6.925633
  C      -0.771838     -0.658674      5.810886
  C      -1.018404      2.355066      8.174713
  C      -0.851840      3.594270      7.288015
  N      -1.928955      3.578963      6.338958
  H       0.002086     -0.715525      5.023681
  H      -0.876152     -1.676942      6.222481
  H       0.532675      0.957945      6.555957
  H       0.102306     -0.244148      7.807085
  H      -0.846284      4.504353      7.910194
  H       0.117806      3.541000      6.752871
  H      -1.847416      2.529485      8.873312
  H      -0.113399      2.115172      8.754963
  H      -4.557962      0.009000      7.925563
  H      -4.121526      1.620573      8.523242
  H      -2.332780     -0.674290      7.637335
  H      -2.214562      0.317880      9.092856
  C      -4.922275      3.330594     -0.404245
  C      -5.784484      2.190058      0.069278
  O      -6.850295      1.926766     -0.474714
  C      -5.351600      1.376283      1.263817
  C      -6.369060      0.855684      2.062421
  C      -6.096294      0.111574      3.215866
  O      -7.131193     -0.333856      3.954863
  C      -4.742293     -0.140937      3.580995
  C      -4.461568     -0.876142      4.817411
  O      -5.404715     -1.346943      5.499363
  C      -3.056220     -1.239056      5.265410
  C      -3.720480      0.344563      2.739747
  C      -4.003657      1.109365      1.615289
  O      -3.002334      1.597052      0.816474
  C      -9.197531      7.925241      3.893730
  C      -8.592905      6.735386      3.193566
  O      -9.224349      6.202963      2.235969
  C      -7.313660      6.207133      3.622659
  C      -6.617897      6.732820      4.738683
  C      -5.442247      6.176597      5.200676
  O      -4.793554      6.665399      6.305975
  C      -4.889452      5.024781      4.553407
  C      -3.771296      4.298530      5.050382
  O      -3.420517      3.201623      4.407945
  C      -2.958494      4.590303      6.288354
  C      -5.560279      4.525894      3.406270
  C      -6.741797      5.082647      2.942837
  O      -7.352127      4.536077      1.874326
  C     -11.874907      4.759518      4.083305
  C     -11.054115      5.218742      5.269032
  O     -11.452737      6.171983      5.937777
  C      -9.763130      4.543755      5.619658
  C      -9.080008      5.080257      6.724519
  C      -7.863441      4.576111      7.168005
  O      -7.248049      5.171196      8.215433
  C      -7.286455      3.455626      6.496413
  C      -5.974698      2.953623      6.922048
  O      -5.394148      3.447201      7.919073
  C      -5.351181      1.805780      6.135101
  C      -7.972850      2.911007      5.399077
  C      -9.180330      3.435969      4.943504
  O      -9.703288      2.803464      3.850922
  H      -4.470420      3.871095      0.438413
  H      -5.535861      4.004512     -1.012417
  H      -4.094886      2.936531     -1.012848
  H      -7.405843      1.055910      1.790543
  H      -6.696001     -0.855042      4.709443
  H      -3.192552     -1.743172      6.244111
  H      -2.721694     -2.042221      4.569357
  H      -2.680178      0.131835      2.994574
  H      -2.148747      1.397496      1.242732
  H      -9.373159      7.710558      4.958551
  H      -8.527548      8.796476      3.837982
  H     -10.153692      8.171237      3.419484
  H      -7.039541      7.582727      5.278902
  H      -5.376062      7.316285      6.738613
  H      -2.532934      5.611024      6.254385
  H      -3.635119      4.566440      7.167278
  H      -5.163951      3.643251      2.908864
  H      -8.215011      5.068888      1.778041
  H     -11.313268      4.918987      3.144543
  H     -12.160445      3.698640      4.171345
  H     -12.787491      5.363774      4.032894
  H      -9.527895      5.930753      7.239102
  H      -6.403519      4.633076      8.350579
  H      -5.425517      2.060376      5.067854
  H      -6.036298      0.943039      6.285804
  H      -7.575047      2.055702      4.854713
  H     -10.434373      3.325549      3.476393
  N      -0.714845      1.872629      4.430063
  H       0.023328      1.380285      3.919202
94
Coordinates from ORCA-job orca E -6660.549278145143
  N      -2.051944     -0.197953      5.268955
  Mo     -2.244722      1.885707      5.373120
  N      -3.995569      1.430068      6.443750
  C      -3.856062      0.855038      7.770947
  C      -2.441825      0.344803      8.014931
  N      -1.406323      1.184526      7.325905
  C      -0.267892      0.307771      6.925648
  C      -0.771548     -0.658447      5.810936
  C      -1.018791      2.355370      8.174545
  C      -0.851939      3.594351      7.287644
  N      -1.929032      3.579050      6.338518
  H       0.002348     -0.715171      5.023696
  H      -0.875711     -1.676730      6.222514
  H       0.532738      0.958362      6.555931
  H       0.102404     -0.243638      7.807171
  H      -0.846179      4.504739      7.909362
  H       0.117657      3.540726      6.752466
  H      -1.848057      2.529972      8.872803
  H      -0.114071      2.115312      8.755171
  H      -4.557707      0.008489      7.925451
  H      -4.121661      1.619996      8.523387
  H      -2.332397     -0.674252      7.637104
  H      -2.214280      0.317626      9.092762
  C      -4.921982      3.330878     -0.403748
  C      -5.784151      2.190184      0.069563
  O      -6.849870      1.926960     -0.474672
  C      -5.351388      1.376314      1.263966
  C      -6.368835      0.855513      2.062495
  C      -6.096100      0.111292      3.215846
  O      -7.131083     -0.334208      3.954738
  C      -4.742102     -0.141204      3.581020
  C      -4.461310     -0.876420      4.817444
  O      -5.404377     -1.347477      5.499307
  C      -3.055929     -1.239058      5.265460
  C      -3.720313      0.344435      2.739844
  C      -4.003451      1.109414      1.615474
  O      -3.002056      1.597276      0.816877
  C      -9.197439      7.925772      3.893035
  C      -8.592938      6.735775      3.193019
  O      -9.224415      6.203453      2.235376
  C      -7.313791      6.207377      3.622244
  C      -6.618150      6.732998      4.738384
  C      -5.442720      6.176515      5.200660
  O      -4.794186      6.665130      6.306107
  C      -4.890045      5.024573      4.553521
  C      -3.771853      4.298360      5.050535
  O      -3.421097      3.201468      4.408041
  C      -2.959008      4.589979      6.288471
  C      -5.560800      4.525643      3.406391
  C      -6.742050      5.082693      2.942623
  O      -7.352213      4.536269      1.873952
  C     -11.875456      4.759247      4.084431
  C     -11.053684      5.219208      5.269159
  O     -11.451588      6.173201      5.937294
  C      -9.762761      4.544107      5.619690
  C      -9.079687      5.080340      6.724701
  C      -7.863326      4.575886      7.168354
  O      -7.247975      5.170685      8.215969
  C      -7.286476      3.455362      6.496723
  C      -5.974881      2.953083      6.922343
  O      -5.394353      3.446479      7.919504
  C      -5.351326      1.805305      6.135309
  C      -7.972775      2.911035      5.399170
  C      -9.180004      3.436370      4.943362
  O      -9.702857      2.804298      3.850473
  H      -4.469615      3.871118      0.438774
  H      -5.535782      4.004903     -1.011591
  H      -4.094976      2.936854     -1.012924
  H      -7.405593      1.055759      1.790525
  H      -6.695959     -0.855541      4.709224
  H      -3.192172     -1.743280      6.244128
  H      -2.721285     -2.042222      4.569443
  H      -2.679987      0.131695      2.994580
  H      -2.148508      1.397439      1.243087
  H      -9.372909      7.711628      4.957968
  H      -8.527515      8.797016      3.836503
  H     -10.153711      8.171571      3.418889
  H      -7.039706      7.583116      5.278340
  H      -5.376217      7.316905      6.738042
  H      -2.533930      5.610901      6.254852
  H      -3.635553      4.565294      7.167463
  H      -5.164558      3.642915      2.909081
  H      -8.215035      5.069166      1.777502
  H     -11.315351      4.919576      3.144880
  H     -12.159661      3.698037      4.172431
  H     -12.788671      5.362664      4.035255
  H      -9.527448      5.930847      7.239375
  H      -6.403532      4.632437      8.351059
  H      -5.425760      2.059910      5.068073
  H      -6.036355      0.942491      6.285995
  H      -7.575037      2.055735      4.854739
  H     -10.432502      3.327624      3.474894
  N      -0.715015      1.872319      4.429709
  H       0.022469      1.378349      3.919400
